Entering Gaussian System, Link 0=g09 Input=Zn_root1_10.com Output=Zn_root1_10.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-9330.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 9331. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: AS64L-G09RevD.01 24-Apr-2013 14-Nov-2015 ****************************************** %mem=1000MW ---------------------------------------------------------------------- # td(root=1) opt(modred) ucam-b3lyp/6-31g(d) geom=(modredundant,connec tivity) ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-40,116=2/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2,107=1/1; 9/8=1,15=2,42=1,70=2/14; 10/5=4/2; 6/7=2,8=2,9=2,10=2/1; 7/12=6,13=5,14=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-40,116=2/1,2,8,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=2,107=1/1; 9/8=1,15=2,42=1,49=4,70=2/14; 10/5=4/2; 7/12=6,13=5,14=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.14131 0.08506 -0.18685 C 2.47123 -0.26191 -0.14603 C 3.51522 0.69795 -0.12388 C 3.25466 2.12281 -0.13892 C 1.85956 2.4586 -0.18497 C 0.85675 1.5109 -0.211 H 2.71614 -1.31836 -0.13267 H 1.6238 3.51566 -0.20334 O 4.14571 3.01042 -0.11633 H 5.80221 2.09378 -0.07051 O 0.20603 -0.86561 -0.20859 C 4.85655 0.29068 -0.08634 C 7.08073 0.28467 -0.02904 C 6.61489 -1.02373 -0.03519 C 8.43862 0.55985 0.00445 C 7.44477 -2.12277 -0.00933 C 9.29413 -0.53765 0.0311 H 8.81511 1.57612 0.00936 C 8.81072 -1.84959 0.02437 H 7.0542 -3.13316 -0.01545 H 10.36512 -0.36924 0.05752 H 9.51381 -2.67481 0.04557 C -0.50685 2.00051 -0.26666 C -2.09868 3.48948 -0.28685 C -2.66079 2.22416 -0.3582 C -2.84033 4.65476 -0.27257 C -4.04131 2.04176 -0.43944 C -4.21842 4.48003 -0.33041 H -2.37874 5.63311 -0.21817 C -4.80165 3.20719 -0.41064 H -4.86255 5.35218 -0.31721 H -5.88354 3.13193 -0.46716 N 5.9396 1.07792 -0.06147 O -0.73763 3.33266 -0.23864 O 5.23427 -1.00119 -0.07046 Zn -1.66351 -0.65407 -0.05413 N -1.6194 1.3075 -0.33628 C -4.66181 0.68479 -0.65888 H -4.52619 0.40092 -1.70912 H -5.74762 0.74499 -0.48742 N -4.06921 -0.39969 0.14468 C -4.51283 -1.70914 -0.34056 H -5.58211 -1.70905 -0.59487 H -4.38244 -2.43416 0.47021 C -4.29544 -0.23522 1.5786 H -4.1746 0.82809 1.81224 H -5.31982 -0.50807 1.87289 C -3.69323 -2.18933 -1.51924 C -4.23173 -2.94546 -2.54854 N -2.38511 -1.89997 -1.48099 C -3.38771 -3.42076 -3.54667 H -5.29453 -3.16111 -2.5662 C -1.56621 -2.35671 -2.43611 C -2.03153 -3.12739 -3.48947 H -3.78885 -4.01365 -4.3621 H -0.52184 -2.08345 -2.3199 H -1.34393 -3.482 -4.248 C -3.29626 -1.01784 2.40602 C -3.58654 -1.44289 3.69491 N -2.09285 -1.23672 1.85916 C -2.59959 -2.08652 4.43125 H -4.57073 -1.26572 4.11518 C -1.13531 -1.85217 2.56606 C -1.34948 -2.29305 3.86066 H -2.80652 -2.42368 5.44163 H -0.18593 -1.97117 2.05239 H -0.55407 -2.78726 4.40563 The following ModRedundant input section has been read: B 9 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.375 estimate D2E/DX2 ! ! R2 R(1,6) 1.4542 estimate D2E/DX2 ! ! R3 R(1,11) 1.3338 estimate D2E/DX2 ! ! R4 R(2,3) 1.4184 estimate D2E/DX2 ! ! R5 R(2,7) 1.0846 estimate D2E/DX2 ! ! R6 R(3,4) 1.4486 estimate D2E/DX2 ! ! R7 R(3,12) 1.4023 estimate D2E/DX2 ! ! R8 R(4,5) 1.4357 estimate D2E/DX2 ! ! R9 R(4,9) 1.2579 estimate D2E/DX2 ! ! R10 R(5,6) 1.38 estimate D2E/DX2 ! ! R11 R(5,8) 1.0832 estimate D2E/DX2 ! ! R12 R(6,23) 1.4499 estimate D2E/DX2 ! ! R13 R(9,10) 1.8938 Frozen ! ! R14 R(10,33) 1.0251 estimate D2E/DX2 ! ! R15 R(11,36) 1.8878 estimate D2E/DX2 ! ! R16 R(12,33) 1.3392 estimate D2E/DX2 ! ! R17 R(12,35) 1.346 estimate D2E/DX2 ! ! R18 R(13,14) 1.3889 estimate D2E/DX2 ! ! R19 R(13,15) 1.3859 estimate D2E/DX2 ! ! R20 R(13,33) 1.3901 estimate D2E/DX2 ! ! R21 R(14,16) 1.3774 estimate D2E/DX2 ! ! R22 R(14,35) 1.3813 estimate D2E/DX2 ! ! R23 R(15,17) 1.3918 estimate D2E/DX2 ! ! R24 R(15,18) 1.0838 estimate D2E/DX2 ! ! R25 R(16,19) 1.3934 estimate D2E/DX2 ! ! R26 R(16,20) 1.0833 estimate D2E/DX2 ! ! R27 R(17,19) 1.3982 estimate D2E/DX2 ! ! R28 R(17,21) 1.0845 estimate D2E/DX2 ! ! R29 R(19,22) 1.0843 estimate D2E/DX2 ! ! R30 R(23,34) 1.3523 estimate D2E/DX2 ! ! R31 R(23,37) 1.3126 estimate D2E/DX2 ! ! R32 R(24,25) 1.3864 estimate D2E/DX2 ! ! R33 R(24,26) 1.3814 estimate D2E/DX2 ! ! R34 R(24,34) 1.3709 estimate D2E/DX2 ! ! R35 R(25,27) 1.3949 estimate D2E/DX2 ! ! R36 R(25,37) 1.3875 estimate D2E/DX2 ! ! R37 R(26,28) 1.3903 estimate D2E/DX2 ! ! R38 R(26,29) 1.0831 estimate D2E/DX2 ! ! R39 R(27,30) 1.3918 estimate D2E/DX2 ! ! R40 R(27,38) 1.5082 estimate D2E/DX2 ! ! R41 R(28,30) 1.4024 estimate D2E/DX2 ! ! R42 R(28,31) 1.0843 estimate D2E/DX2 ! ! R43 R(30,32) 1.086 estimate D2E/DX2 ! ! R44 R(36,37) 1.9822 estimate D2E/DX2 ! ! R45 R(36,50) 2.027 estimate D2E/DX2 ! ! R46 R(36,60) 2.0456 estimate D2E/DX2 ! ! R47 R(38,39) 1.0964 estimate D2E/DX2 ! ! R48 R(38,40) 1.1009 estimate D2E/DX2 ! ! R49 R(38,41) 1.4741 estimate D2E/DX2 ! ! R50 R(41,42) 1.4652 estimate D2E/DX2 ! ! R51 R(41,45) 1.4609 estimate D2E/DX2 ! ! R52 R(42,43) 1.0991 estimate D2E/DX2 ! ! R53 R(42,44) 1.0954 estimate D2E/DX2 ! ! R54 R(42,48) 1.5138 estimate D2E/DX2 ! ! R55 R(45,46) 1.0954 estimate D2E/DX2 ! ! R56 R(45,47) 1.1002 estimate D2E/DX2 ! ! R57 R(45,58) 1.5151 estimate D2E/DX2 ! ! R58 R(48,49) 1.3861 estimate D2E/DX2 ! ! R59 R(48,50) 1.3403 estimate D2E/DX2 ! ! R60 R(49,51) 1.3909 estimate D2E/DX2 ! ! R61 R(49,52) 1.0846 estimate D2E/DX2 ! ! R62 R(50,53) 1.3385 estimate D2E/DX2 ! ! R63 R(51,54) 1.3887 estimate D2E/DX2 ! ! R64 R(51,55) 1.0851 estimate D2E/DX2 ! ! R65 R(53,54) 1.3857 estimate D2E/DX2 ! ! R66 R(53,56) 1.0858 estimate D2E/DX2 ! ! R67 R(54,57) 1.0835 estimate D2E/DX2 ! ! R68 R(58,59) 1.3879 estimate D2E/DX2 ! ! R69 R(58,60) 1.3398 estimate D2E/DX2 ! ! R70 R(59,61) 1.3894 estimate D2E/DX2 ! ! R71 R(59,62) 1.0847 estimate D2E/DX2 ! ! R72 R(60,63) 1.3399 estimate D2E/DX2 ! ! R73 R(61,64) 1.3896 estimate D2E/DX2 ! ! R74 R(61,65) 1.0851 estimate D2E/DX2 ! ! R75 R(63,64) 1.3843 estimate D2E/DX2 ! ! R76 R(63,66) 1.086 estimate D2E/DX2 ! ! R77 R(64,67) 1.0835 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.924 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.9231 estimate D2E/DX2 ! ! A3 A(6,1,11) 124.152 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7927 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.6822 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.525 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.2155 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.5257 estimate D2E/DX2 ! ! A9 A(4,3,12) 117.2588 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.9027 estimate D2E/DX2 ! ! A11 A(3,4,9) 124.505 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.5922 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.1007 estimate D2E/DX2 ! ! A14 A(4,5,8) 116.1225 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7763 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.0628 estimate D2E/DX2 ! ! A17 A(1,6,23) 121.05 estimate D2E/DX2 ! ! A18 A(5,6,23) 116.8871 estimate D2E/DX2 ! ! A19 A(1,11,36) 127.8237 estimate D2E/DX2 ! ! A20 A(3,12,33) 127.1102 estimate D2E/DX2 ! ! A21 A(3,12,35) 123.1936 estimate D2E/DX2 ! ! A22 A(33,12,35) 109.6962 estimate D2E/DX2 ! ! A23 A(14,13,15) 121.0503 estimate D2E/DX2 ! ! A24 A(14,13,33) 105.1968 estimate D2E/DX2 ! ! A25 A(15,13,33) 133.7529 estimate D2E/DX2 ! ! A26 A(13,14,16) 123.3334 estimate D2E/DX2 ! ! A27 A(13,14,35) 108.6627 estimate D2E/DX2 ! ! A28 A(16,14,35) 128.0039 estimate D2E/DX2 ! ! A29 A(13,15,17) 116.4969 estimate D2E/DX2 ! ! A30 A(13,15,18) 121.78 estimate D2E/DX2 ! ! A31 A(17,15,18) 121.723 estimate D2E/DX2 ! ! A32 A(14,16,19) 115.7624 estimate D2E/DX2 ! ! A33 A(14,16,20) 121.7951 estimate D2E/DX2 ! ! A34 A(19,16,20) 122.4425 estimate D2E/DX2 ! ! A35 A(15,17,19) 121.8226 estimate D2E/DX2 ! ! A36 A(15,17,21) 119.0154 estimate D2E/DX2 ! ! A37 A(19,17,21) 119.1619 estimate D2E/DX2 ! ! A38 A(16,19,17) 121.5344 estimate D2E/DX2 ! ! A39 A(16,19,22) 119.1367 estimate D2E/DX2 ! ! A40 A(17,19,22) 119.3289 estimate D2E/DX2 ! ! A41 A(6,23,34) 119.4961 estimate D2E/DX2 ! ! A42 A(6,23,37) 128.3814 estimate D2E/DX2 ! ! A43 A(34,23,37) 112.1211 estimate D2E/DX2 ! ! A44 A(25,24,26) 123.5562 estimate D2E/DX2 ! ! A45 A(25,24,34) 107.4542 estimate D2E/DX2 ! ! A46 A(26,24,34) 128.9896 estimate D2E/DX2 ! ! A47 A(24,25,27) 121.5749 estimate D2E/DX2 ! ! A48 A(24,25,37) 107.3273 estimate D2E/DX2 ! ! A49 A(27,25,37) 131.0973 estimate D2E/DX2 ! ! A50 A(24,26,28) 115.197 estimate D2E/DX2 ! ! A51 A(24,26,29) 122.2543 estimate D2E/DX2 ! ! A52 A(28,26,29) 122.5486 estimate D2E/DX2 ! ! A53 A(25,27,30) 115.4656 estimate D2E/DX2 ! ! A54 A(25,27,38) 122.2301 estimate D2E/DX2 ! ! A55 A(30,27,38) 122.1167 estimate D2E/DX2 ! ! A56 A(26,28,30) 121.9153 estimate D2E/DX2 ! ! A57 A(26,28,31) 119.1585 estimate D2E/DX2 ! ! A58 A(30,28,31) 118.9258 estimate D2E/DX2 ! ! A59 A(27,30,28) 122.2743 estimate D2E/DX2 ! ! A60 A(27,30,32) 119.0212 estimate D2E/DX2 ! ! A61 A(28,30,32) 118.6979 estimate D2E/DX2 ! ! A62 A(10,33,12) 118.2929 estimate D2E/DX2 ! ! A63 A(10,33,13) 132.5072 estimate D2E/DX2 ! ! A64 A(12,33,13) 109.1999 estimate D2E/DX2 ! ! A65 A(23,34,24) 106.3433 estimate D2E/DX2 ! ! A66 A(12,35,14) 107.2443 estimate D2E/DX2 ! ! A67 A(11,36,37) 94.4277 estimate D2E/DX2 ! ! A68 A(11,36,50) 103.0662 estimate D2E/DX2 ! ! A69 A(11,36,60) 104.6232 estimate D2E/DX2 ! ! A70 A(37,36,50) 121.0615 estimate D2E/DX2 ! ! A71 A(37,36,60) 114.8133 estimate D2E/DX2 ! ! A72 A(50,36,60) 114.1166 estimate D2E/DX2 ! ! A73 A(23,37,25) 106.7496 estimate D2E/DX2 ! ! A74 A(23,37,36) 122.2615 estimate D2E/DX2 ! ! A75 A(25,37,36) 129.7392 estimate D2E/DX2 ! ! A76 A(27,38,39) 108.751 estimate D2E/DX2 ! ! A77 A(27,38,40) 109.5072 estimate D2E/DX2 ! ! A78 A(27,38,41) 114.6591 estimate D2E/DX2 ! ! A79 A(39,38,40) 106.5803 estimate D2E/DX2 ! ! A80 A(39,38,41) 106.3781 estimate D2E/DX2 ! ! A81 A(40,38,41) 110.599 estimate D2E/DX2 ! ! A82 A(38,41,42) 110.8076 estimate D2E/DX2 ! ! A83 A(38,41,45) 112.9518 estimate D2E/DX2 ! ! A84 A(42,41,45) 112.2569 estimate D2E/DX2 ! ! A85 A(41,42,43) 111.7836 estimate D2E/DX2 ! ! A86 A(41,42,44) 108.0796 estimate D2E/DX2 ! ! A87 A(41,42,48) 112.1733 estimate D2E/DX2 ! ! A88 A(43,42,44) 106.6847 estimate D2E/DX2 ! ! A89 A(43,42,48) 110.279 estimate D2E/DX2 ! ! A90 A(44,42,48) 107.5713 estimate D2E/DX2 ! ! A91 A(41,45,46) 107.551 estimate D2E/DX2 ! ! A92 A(41,45,47) 112.2599 estimate D2E/DX2 ! ! A93 A(41,45,58) 112.0702 estimate D2E/DX2 ! ! A94 A(46,45,47) 106.6434 estimate D2E/DX2 ! ! A95 A(46,45,58) 108.1916 estimate D2E/DX2 ! ! A96 A(47,45,58) 109.8679 estimate D2E/DX2 ! ! A97 A(42,48,49) 122.745 estimate D2E/DX2 ! ! A98 A(42,48,50) 115.9581 estimate D2E/DX2 ! ! A99 A(49,48,50) 121.2091 estimate D2E/DX2 ! ! A100 A(48,49,51) 118.9188 estimate D2E/DX2 ! ! A101 A(48,49,52) 120.0838 estimate D2E/DX2 ! ! A102 A(51,49,52) 120.9971 estimate D2E/DX2 ! ! A103 A(36,50,48) 120.0155 estimate D2E/DX2 ! ! A104 A(36,50,53) 119.6202 estimate D2E/DX2 ! ! A105 A(48,50,53) 120.2053 estimate D2E/DX2 ! ! A106 A(49,51,54) 119.3969 estimate D2E/DX2 ! ! A107 A(49,51,55) 120.1112 estimate D2E/DX2 ! ! A108 A(54,51,55) 120.4919 estimate D2E/DX2 ! ! A109 A(50,53,54) 121.7895 estimate D2E/DX2 ! ! A110 A(50,53,56) 115.2292 estimate D2E/DX2 ! ! A111 A(54,53,56) 122.9808 estimate D2E/DX2 ! ! A112 A(51,54,53) 118.4736 estimate D2E/DX2 ! ! A113 A(51,54,57) 121.4518 estimate D2E/DX2 ! ! A114 A(53,54,57) 120.0736 estimate D2E/DX2 ! ! A115 A(45,58,59) 121.8327 estimate D2E/DX2 ! ! A116 A(45,58,60) 116.9888 estimate D2E/DX2 ! ! A117 A(59,58,60) 121.1231 estimate D2E/DX2 ! ! A118 A(58,59,61) 119.0431 estimate D2E/DX2 ! ! A119 A(58,59,62) 119.9712 estimate D2E/DX2 ! ! A120 A(61,59,62) 120.9849 estimate D2E/DX2 ! ! A121 A(36,60,58) 121.5833 estimate D2E/DX2 ! ! A122 A(36,60,63) 118.3133 estimate D2E/DX2 ! ! A123 A(58,60,63) 120.1033 estimate D2E/DX2 ! ! A124 A(59,61,64) 119.3578 estimate D2E/DX2 ! ! A125 A(59,61,65) 120.1297 estimate D2E/DX2 ! ! A126 A(64,61,65) 120.5125 estimate D2E/DX2 ! ! A127 A(60,63,64) 121.9457 estimate D2E/DX2 ! ! A128 A(60,63,66) 115.1835 estimate D2E/DX2 ! ! A129 A(64,63,66) 122.8696 estimate D2E/DX2 ! ! A130 A(61,64,63) 118.4155 estimate D2E/DX2 ! ! A131 A(61,64,67) 121.4465 estimate D2E/DX2 ! ! A132 A(63,64,67) 120.138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -179.6736 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 179.8704 estimate D2E/DX2 ! ! D4 D(11,1,2,7) -0.0032 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.443 estimate D2E/DX2 ! ! D6 D(2,1,6,23) 179.4337 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 179.9022 estimate D2E/DX2 ! ! D8 D(11,1,6,23) -0.2211 estimate D2E/DX2 ! ! D9 D(2,1,11,36) 171.8991 estimate D2E/DX2 ! ! D10 D(6,1,11,36) -8.4591 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.1796 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -179.8061 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -179.9491 estimate D2E/DX2 ! ! D14 D(7,2,3,12) 0.0653 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.3137 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 179.7748 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.6724 estimate D2E/DX2 ! ! D18 D(12,3,4,9) -0.2391 estimate D2E/DX2 ! ! D19 D(2,3,12,33) -179.9607 estimate D2E/DX2 ! ! D20 D(2,3,12,35) 0.0608 estimate D2E/DX2 ! ! D21 D(4,3,12,33) 0.053 estimate D2E/DX2 ! ! D22 D(4,3,12,35) -179.9255 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0714 estimate D2E/DX2 ! ! D24 D(3,4,5,8) -179.6552 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 179.9857 estimate D2E/DX2 ! ! D26 D(9,4,5,8) 0.2591 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.3109 estimate D2E/DX2 ! ! D28 D(4,5,6,23) -179.5705 estimate D2E/DX2 ! ! D29 D(8,5,6,1) -179.9748 estimate D2E/DX2 ! ! D30 D(8,5,6,23) 0.1437 estimate D2E/DX2 ! ! D31 D(1,6,23,34) 177.6027 estimate D2E/DX2 ! ! D32 D(1,6,23,37) -1.9226 estimate D2E/DX2 ! ! D33 D(5,6,23,34) -2.5146 estimate D2E/DX2 ! ! D34 D(5,6,23,37) 177.9602 estimate D2E/DX2 ! ! D35 D(1,11,36,37) 13.4471 estimate D2E/DX2 ! ! D36 D(1,11,36,50) 136.7612 estimate D2E/DX2 ! ! D37 D(1,11,36,60) -103.6316 estimate D2E/DX2 ! ! D38 D(3,12,33,10) -0.0281 estimate D2E/DX2 ! ! D39 D(3,12,33,13) -179.9269 estimate D2E/DX2 ! ! D40 D(35,12,33,10) 179.9528 estimate D2E/DX2 ! ! D41 D(35,12,33,13) 0.0539 estimate D2E/DX2 ! ! D42 D(3,12,35,14) 179.9316 estimate D2E/DX2 ! ! D43 D(33,12,35,14) -0.0502 estimate D2E/DX2 ! ! D44 D(15,13,14,16) -0.0089 estimate D2E/DX2 ! ! D45 D(15,13,14,35) 179.9952 estimate D2E/DX2 ! ! D46 D(33,13,14,16) 180.0 estimate D2E/DX2 ! ! D47 D(33,13,14,35) 0.0042 estimate D2E/DX2 ! ! D48 D(14,13,15,17) 0.0021 estimate D2E/DX2 ! ! D49 D(14,13,15,18) 179.9844 estimate D2E/DX2 ! ! D50 D(33,13,15,17) 179.9902 estimate D2E/DX2 ! ! D51 D(33,13,15,18) -0.0276 estimate D2E/DX2 ! ! D52 D(14,13,33,10) -179.9141 estimate D2E/DX2 ! ! D53 D(14,13,33,12) -0.035 estimate D2E/DX2 ! ! D54 D(15,13,33,10) 0.0965 estimate D2E/DX2 ! ! D55 D(15,13,33,12) 179.9756 estimate D2E/DX2 ! ! D56 D(13,14,16,19) 0.0083 estimate D2E/DX2 ! ! D57 D(13,14,16,20) -179.9634 estimate D2E/DX2 ! ! D58 D(35,14,16,19) -179.9967 estimate D2E/DX2 ! ! D59 D(35,14,16,20) 0.0316 estimate D2E/DX2 ! ! D60 D(13,14,35,12) 0.0276 estimate D2E/DX2 ! ! D61 D(16,14,35,12) -179.968 estimate D2E/DX2 ! ! D62 D(13,15,17,19) 0.0046 estimate D2E/DX2 ! ! D63 D(13,15,17,21) 179.9876 estimate D2E/DX2 ! ! D64 D(18,15,17,19) -179.9777 estimate D2E/DX2 ! ! D65 D(18,15,17,21) 0.0053 estimate D2E/DX2 ! ! D66 D(14,16,19,17) -0.0014 estimate D2E/DX2 ! ! D67 D(14,16,19,22) -179.984 estimate D2E/DX2 ! ! D68 D(20,16,19,17) 179.9701 estimate D2E/DX2 ! ! D69 D(20,16,19,22) -0.0125 estimate D2E/DX2 ! ! D70 D(15,17,19,16) -0.005 estimate D2E/DX2 ! ! D71 D(15,17,19,22) 179.9775 estimate D2E/DX2 ! ! D72 D(21,17,19,16) -179.988 estimate D2E/DX2 ! ! D73 D(21,17,19,22) -0.0055 estimate D2E/DX2 ! ! D74 D(6,23,34,24) -179.2479 estimate D2E/DX2 ! ! D75 D(37,23,34,24) 0.3505 estimate D2E/DX2 ! ! D76 D(6,23,37,25) 179.6314 estimate D2E/DX2 ! ! D77 D(6,23,37,36) 11.2595 estimate D2E/DX2 ! ! D78 D(34,23,37,25) 0.0774 estimate D2E/DX2 ! ! D79 D(34,23,37,36) -168.2945 estimate D2E/DX2 ! ! D80 D(26,24,25,27) 0.86 estimate D2E/DX2 ! ! D81 D(26,24,25,37) -179.376 estimate D2E/DX2 ! ! D82 D(34,24,25,27) -179.0791 estimate D2E/DX2 ! ! D83 D(34,24,25,37) 0.6849 estimate D2E/DX2 ! ! D84 D(25,24,26,28) 0.2334 estimate D2E/DX2 ! ! D85 D(25,24,26,29) -179.8828 estimate D2E/DX2 ! ! D86 D(34,24,26,28) -179.8414 estimate D2E/DX2 ! ! D87 D(34,24,26,29) 0.0424 estimate D2E/DX2 ! ! D88 D(25,24,34,23) -0.6307 estimate D2E/DX2 ! ! D89 D(26,24,34,23) 179.4347 estimate D2E/DX2 ! ! D90 D(24,25,27,30) -1.4949 estimate D2E/DX2 ! ! D91 D(24,25,27,38) 173.6243 estimate D2E/DX2 ! ! D92 D(37,25,27,30) 178.8041 estimate D2E/DX2 ! ! D93 D(37,25,27,38) -6.0767 estimate D2E/DX2 ! ! D94 D(24,25,37,23) -0.4714 estimate D2E/DX2 ! ! D95 D(24,25,37,36) 166.7225 estimate D2E/DX2 ! ! D96 D(27,25,37,23) 179.2617 estimate D2E/DX2 ! ! D97 D(27,25,37,36) -13.5443 estimate D2E/DX2 ! ! D98 D(24,26,28,30) -0.6019 estimate D2E/DX2 ! ! D99 D(24,26,28,31) 179.6466 estimate D2E/DX2 ! ! D100 D(29,26,28,30) 179.5147 estimate D2E/DX2 ! ! D101 D(29,26,28,31) -0.2368 estimate D2E/DX2 ! ! D102 D(25,27,30,28) 1.1348 estimate D2E/DX2 ! ! D103 D(25,27,30,32) -179.8068 estimate D2E/DX2 ! ! D104 D(38,27,30,28) -173.9905 estimate D2E/DX2 ! ! D105 D(38,27,30,32) 5.068 estimate D2E/DX2 ! ! D106 D(25,27,38,39) -75.2289 estimate D2E/DX2 ! ! D107 D(25,27,38,40) 168.6693 estimate D2E/DX2 ! ! D108 D(25,27,38,41) 43.6858 estimate D2E/DX2 ! ! D109 D(30,27,38,39) 99.5674 estimate D2E/DX2 ! ! D110 D(30,27,38,40) -16.5344 estimate D2E/DX2 ! ! D111 D(30,27,38,41) -141.5179 estimate D2E/DX2 ! ! D112 D(26,28,30,27) -0.0989 estimate D2E/DX2 ! ! D113 D(26,28,30,32) -179.1602 estimate D2E/DX2 ! ! D114 D(31,28,30,27) 179.6532 estimate D2E/DX2 ! ! D115 D(31,28,30,32) 0.5919 estimate D2E/DX2 ! ! D116 D(11,36,37,23) -14.263 estimate D2E/DX2 ! ! D117 D(11,36,37,25) -179.7265 estimate D2E/DX2 ! ! D118 D(50,36,37,23) -122.4035 estimate D2E/DX2 ! ! D119 D(50,36,37,25) 72.133 estimate D2E/DX2 ! ! D120 D(60,36,37,23) 94.084 estimate D2E/DX2 ! ! D121 D(60,36,37,25) -71.3795 estimate D2E/DX2 ! ! D122 D(11,36,50,48) 168.6371 estimate D2E/DX2 ! ! D123 D(11,36,50,53) -15.936 estimate D2E/DX2 ! ! D124 D(37,36,50,48) -87.9298 estimate D2E/DX2 ! ! D125 D(37,36,50,53) 87.497 estimate D2E/DX2 ! ! D126 D(60,36,50,48) 55.8161 estimate D2E/DX2 ! ! D127 D(60,36,50,53) -128.757 estimate D2E/DX2 ! ! D128 D(11,36,60,58) 168.9366 estimate D2E/DX2 ! ! D129 D(11,36,60,63) -11.1543 estimate D2E/DX2 ! ! D130 D(37,36,60,58) 66.9002 estimate D2E/DX2 ! ! D131 D(37,36,60,63) -113.1907 estimate D2E/DX2 ! ! D132 D(50,36,60,58) -79.1755 estimate D2E/DX2 ! ! D133 D(50,36,60,63) 100.7336 estimate D2E/DX2 ! ! D134 D(27,38,41,42) -167.2651 estimate D2E/DX2 ! ! D135 D(27,38,41,45) 65.7967 estimate D2E/DX2 ! ! D136 D(39,38,41,42) -47.0268 estimate D2E/DX2 ! ! D137 D(39,38,41,45) -173.965 estimate D2E/DX2 ! ! D138 D(40,38,41,42) 68.3271 estimate D2E/DX2 ! ! D139 D(40,38,41,45) -58.6111 estimate D2E/DX2 ! ! D140 D(38,41,42,43) -41.599 estimate D2E/DX2 ! ! D141 D(38,41,42,44) -158.7093 estimate D2E/DX2 ! ! D142 D(38,41,42,48) 82.8675 estimate D2E/DX2 ! ! D143 D(45,41,42,43) 85.7214 estimate D2E/DX2 ! ! D144 D(45,41,42,44) -31.389 estimate D2E/DX2 ! ! D145 D(45,41,42,48) -149.8122 estimate D2E/DX2 ! ! D146 D(38,41,45,46) -40.1452 estimate D2E/DX2 ! ! D147 D(38,41,45,47) 76.8582 estimate D2E/DX2 ! ! D148 D(38,41,45,58) -158.9328 estimate D2E/DX2 ! ! D149 D(42,41,45,46) -166.3121 estimate D2E/DX2 ! ! D150 D(42,41,45,47) -49.3087 estimate D2E/DX2 ! ! D151 D(42,41,45,58) 74.9004 estimate D2E/DX2 ! ! D152 D(41,42,48,49) -146.1593 estimate D2E/DX2 ! ! D153 D(41,42,48,50) 37.213 estimate D2E/DX2 ! ! D154 D(43,42,48,49) -20.863 estimate D2E/DX2 ! ! D155 D(43,42,48,50) 162.5094 estimate D2E/DX2 ! ! D156 D(44,42,48,49) 95.1174 estimate D2E/DX2 ! ! D157 D(44,42,48,50) -81.5103 estimate D2E/DX2 ! ! D158 D(41,45,58,59) -154.601 estimate D2E/DX2 ! ! D159 D(41,45,58,60) 28.0788 estimate D2E/DX2 ! ! D160 D(46,45,58,59) 86.9903 estimate D2E/DX2 ! ! D161 D(46,45,58,60) -90.3299 estimate D2E/DX2 ! ! D162 D(47,45,58,59) -29.0697 estimate D2E/DX2 ! ! D163 D(47,45,58,60) 153.61 estimate D2E/DX2 ! ! D164 D(42,48,49,51) -175.7016 estimate D2E/DX2 ! ! D165 D(42,48,49,52) 4.1067 estimate D2E/DX2 ! ! D166 D(50,48,49,51) 0.753 estimate D2E/DX2 ! ! D167 D(50,48,49,52) -179.4387 estimate D2E/DX2 ! ! D168 D(42,48,50,36) -8.8484 estimate D2E/DX2 ! ! D169 D(42,48,50,53) 175.7518 estimate D2E/DX2 ! ! D170 D(49,48,50,36) 174.4679 estimate D2E/DX2 ! ! D171 D(49,48,50,53) -0.9319 estimate D2E/DX2 ! ! D172 D(48,49,51,54) -0.0381 estimate D2E/DX2 ! ! D173 D(48,49,51,55) -179.9329 estimate D2E/DX2 ! ! D174 D(52,49,51,54) -179.8446 estimate D2E/DX2 ! ! D175 D(52,49,51,55) 0.2606 estimate D2E/DX2 ! ! D176 D(36,50,53,54) -175.0294 estimate D2E/DX2 ! ! D177 D(36,50,53,56) 5.2365 estimate D2E/DX2 ! ! D178 D(48,50,53,54) 0.3886 estimate D2E/DX2 ! ! D179 D(48,50,53,56) -179.3455 estimate D2E/DX2 ! ! D180 D(49,51,54,53) -0.4757 estimate D2E/DX2 ! ! D181 D(49,51,54,57) 179.8879 estimate D2E/DX2 ! ! D182 D(55,51,54,53) 179.4187 estimate D2E/DX2 ! ! D183 D(55,51,54,57) -0.2177 estimate D2E/DX2 ! ! D184 D(50,53,54,51) 0.3161 estimate D2E/DX2 ! ! D185 D(50,53,54,57) 179.9577 estimate D2E/DX2 ! ! D186 D(56,53,54,51) -179.9707 estimate D2E/DX2 ! ! D187 D(56,53,54,57) -0.3291 estimate D2E/DX2 ! ! D188 D(45,58,59,61) -176.1695 estimate D2E/DX2 ! ! D189 D(45,58,59,62) 3.4818 estimate D2E/DX2 ! ! D190 D(60,58,59,61) 1.041 estimate D2E/DX2 ! ! D191 D(60,58,59,62) -179.3077 estimate D2E/DX2 ! ! D192 D(45,58,60,36) -4.0657 estimate D2E/DX2 ! ! D193 D(45,58,60,63) 176.0269 estimate D2E/DX2 ! ! D194 D(59,58,60,36) 178.5938 estimate D2E/DX2 ! ! D195 D(59,58,60,63) -1.3136 estimate D2E/DX2 ! ! D196 D(58,59,61,64) -0.1973 estimate D2E/DX2 ! ! D197 D(58,59,61,65) 179.8269 estimate D2E/DX2 ! ! D198 D(62,59,61,64) -179.845 estimate D2E/DX2 ! ! D199 D(62,59,61,65) 0.1792 estimate D2E/DX2 ! ! D200 D(36,60,63,64) -179.1684 estimate D2E/DX2 ! ! D201 D(36,60,63,66) 1.219 estimate D2E/DX2 ! ! D202 D(58,60,63,64) 0.742 estimate D2E/DX2 ! ! D203 D(58,60,63,66) -178.8706 estimate D2E/DX2 ! ! D204 D(59,61,64,63) -0.3481 estimate D2E/DX2 ! ! D205 D(59,61,64,67) 179.7334 estimate D2E/DX2 ! ! D206 D(65,61,64,63) 179.6275 estimate D2E/DX2 ! ! D207 D(65,61,64,67) -0.291 estimate D2E/DX2 ! ! D208 D(60,63,64,61) 0.0915 estimate D2E/DX2 ! ! D209 D(60,63,64,67) -179.9888 estimate D2E/DX2 ! ! D210 D(66,63,64,61) 179.6741 estimate D2E/DX2 ! ! D211 D(66,63,64,67) -0.4062 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 402 maximum allowed number of steps= 402. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141308 0.085063 -0.186852 2 6 0 2.471228 -0.261908 -0.146034 3 6 0 3.515219 0.697951 -0.123880 4 6 0 3.254660 2.122805 -0.138923 5 6 0 1.859556 2.458595 -0.184968 6 6 0 0.856751 1.510897 -0.211000 7 1 0 2.716135 -1.318360 -0.132672 8 1 0 1.623796 3.515660 -0.203336 9 8 0 4.145707 3.010422 -0.116330 10 1 0 5.802209 2.093779 -0.070510 11 8 0 0.206034 -0.865605 -0.208586 12 6 0 4.856553 0.290678 -0.086342 13 6 0 7.080729 0.284669 -0.029035 14 6 0 6.614890 -1.023727 -0.035186 15 6 0 8.438622 0.559847 0.004454 16 6 0 7.444774 -2.122775 -0.009327 17 6 0 9.294132 -0.537651 0.031095 18 1 0 8.815107 1.576118 0.009355 19 6 0 8.810718 -1.849590 0.024372 20 1 0 7.054197 -3.133159 -0.015449 21 1 0 10.365117 -0.369238 0.057515 22 1 0 9.513806 -2.674814 0.045565 23 6 0 -0.506851 2.000511 -0.266662 24 6 0 -2.098678 3.489476 -0.286846 25 6 0 -2.660789 2.224157 -0.358203 26 6 0 -2.840330 4.654758 -0.272571 27 6 0 -4.041308 2.041759 -0.439435 28 6 0 -4.218423 4.480031 -0.330414 29 1 0 -2.378737 5.633108 -0.218172 30 6 0 -4.801654 3.207192 -0.410641 31 1 0 -4.862549 5.352180 -0.317212 32 1 0 -5.883543 3.131935 -0.467158 33 7 0 5.939603 1.077921 -0.061473 34 8 0 -0.737629 3.332657 -0.238641 35 8 0 5.234271 -1.001187 -0.070456 36 30 0 -1.663513 -0.654065 -0.054129 37 7 0 -1.619397 1.307497 -0.336278 38 6 0 -4.661810 0.684792 -0.658881 39 1 0 -4.526187 0.400923 -1.709123 40 1 0 -5.747622 0.744991 -0.487420 41 7 0 -4.069205 -0.399686 0.144675 42 6 0 -4.512830 -1.709139 -0.340557 43 1 0 -5.582112 -1.709048 -0.594872 44 1 0 -4.382443 -2.434156 0.470214 45 6 0 -4.295440 -0.235215 1.578600 46 1 0 -4.174599 0.828088 1.812239 47 1 0 -5.319816 -0.508068 1.872891 48 6 0 -3.693226 -2.189333 -1.519239 49 6 0 -4.231731 -2.945460 -2.548535 50 7 0 -2.385114 -1.899968 -1.480985 51 6 0 -3.387706 -3.420759 -3.546669 52 1 0 -5.294528 -3.161111 -2.566201 53 6 0 -1.566206 -2.356706 -2.436114 54 6 0 -2.031534 -3.127387 -3.489471 55 1 0 -3.788850 -4.013651 -4.362099 56 1 0 -0.521842 -2.083449 -2.319902 57 1 0 -1.343927 -3.482004 -4.247995 58 6 0 -3.296260 -1.017838 2.406022 59 6 0 -3.586539 -1.442887 3.694906 60 7 0 -2.092847 -1.236717 1.859155 61 6 0 -2.599593 -2.086518 4.431246 62 1 0 -4.570733 -1.265722 4.115183 63 6 0 -1.135305 -1.852173 2.566064 64 6 0 -1.349482 -2.293045 3.860664 65 1 0 -2.806520 -2.423679 5.441630 66 1 0 -0.185934 -1.971172 2.052387 67 1 0 -0.554066 -2.787263 4.405634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243377 0.0425086 0.0387970 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5728.3091686093 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UCAM-B3LYP) = -3624.83841093 A.U. after 21 cycles NFock= 21 Conv=0.66D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23877550D+02 **** Warning!!: The largest beta MO coefficient is 0.23877550D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 12 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 18 NMult 12 NNew 6 Iteration 3 Dimension 24 NMult 18 NNew 6 Iteration 4 Dimension 30 NMult 24 NNew 6 Iteration 5 Dimension 36 NMult 30 NNew 6 Iteration 6 Dimension 42 NMult 36 NNew 6 Iteration 7 Dimension 48 NMult 42 NNew 6 Iteration 8 Dimension 54 NMult 48 NNew 6 Iteration 9 Dimension 60 NMult 54 NNew 6 Iteration 10 Dimension 66 NMult 60 NNew 6 Iteration 11 Dimension 72 NMult 66 NNew 6 Iteration 12 Dimension 78 NMult 72 NNew 6 Iteration 13 Dimension 84 NMult 78 NNew 6 Iteration 14 Dimension 86 NMult 84 NNew 2 Iteration 15 Dimension 88 NMult 86 NNew 2 Iteration 16 Dimension 90 NMult 88 NNew 2 Iteration 17 Dimension 92 NMult 90 NNew 2 Iteration 18 Dimension 94 NMult 92 NNew 2 Iteration 19 Dimension 96 NMult 94 NNew 2 Iteration 20 Dimension 98 NMult 96 NNew 2 Iteration 21 Dimension 100 NMult 98 NNew 2 Iteration 22 Dimension 102 NMult 100 NNew 2 Iteration 23 Dimension 104 NMult 102 NNew 2 Iteration 24 Dimension 106 NMult 104 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.181 Y2= 0.181 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.023 Y2= 0.023 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.049 Y2= 0.049 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 1.6276 -1.1823 0.0504 4.0497 0.2145 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1247 0.1005 -0.0045 0.0257 0.2154 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0455 0.0698 0.6242 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 -1.4811 0.4826 0.0343 0.3390 0.0189 -0.0424 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 3.5215 -7.3760 -9.1261 -4.3269 90.83 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 -52.3358 58.3382 -22.2651 -5.4209 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.2030 -0.1188 -0.0002 0.3221 0.2147 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A 0.7878 eV 1573.84 nm f=0.0000 =2.000 159A ->160A 0.69659 159A ->161A 0.12943 159A ->165A -0.18008 159B ->160B -0.69659 159B ->161B -0.12943 159B ->165B 0.18008 159A <-160A 0.25133 159B <-160B -0.25133 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.80946053 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 2.1622 eV 573.40 nm f=0.2145 =0.000 159A ->160A 0.69298 159A ->161A 0.10369 159B ->160B 0.69298 159B ->161B 0.10369 Excited State 3: 3.000-A 2.7208 eV 455.70 nm f=0.0000 =2.000 151A ->160A -0.12764 152A ->160A -0.10166 156A ->160A 0.22770 158A ->160A 0.52766 159A ->173A -0.23557 151B ->160B 0.12764 152B ->160B 0.10166 156B ->160B -0.22770 158B ->160B -0.52766 159B ->173B 0.23557 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.12D-03 Max=5.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.77D-04 Max=1.12D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.67D-04 Max=5.14D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=1.40D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-04 Max=3.22D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.38D-05 Max=2.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.23D-05 Max=4.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.17D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-05 Max=7.99D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.21D-06 Max=6.17D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.21D-06 Max=2.56D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.43D-06 Max=1.60D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.69D-07 Max=3.72D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-07 Max=1.81D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.67D-07 Max=8.40D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.53D-08 Max=7.95D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.47D-08 Max=3.42D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.99D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.24D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.72D-09 Max=1.32D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=5.27D-09 Max=8.73D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.68D-09 Max=3.49D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.83D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=7.62D-10 Max=3.46D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=3.83D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.97D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=9.09D-11 Max=4.87D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=4.66D-11 Max=2.58D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.21D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.58D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 0 RMS=9.84D-12 Max=8.02D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 31 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -347.39757 -42.36199 -37.34830 -37.34818 -37.34608 Alpha occ. eigenvalues -- -19.40055 -19.38387 -19.25033 -19.21922 -14.55715 Alpha occ. eigenvalues -- -14.55616 -14.54891 -14.54287 -14.53340 -10.47707 Alpha occ. eigenvalues -- -10.46309 -10.43578 -10.43574 -10.42418 -10.42070 Alpha occ. eigenvalues -- -10.42061 -10.41997 -10.41779 -10.41232 -10.40565 Alpha occ. eigenvalues -- -10.40183 -10.40122 -10.40100 -10.39227 -10.39126 Alpha occ. eigenvalues -- -10.38979 -10.38712 -10.38654 -10.38339 -10.37575 Alpha occ. eigenvalues -- -10.37559 -10.37065 -10.36734 -10.36542 -10.35677 Alpha occ. eigenvalues -- -10.34941 -10.34866 -10.34124 -10.34045 -10.32860 Alpha occ. eigenvalues -- -10.32473 -10.31467 -4.95399 -3.34774 -3.34764 Alpha occ. eigenvalues -- -3.34365 -1.32482 -1.30869 -1.17842 -1.16769 Alpha occ. eigenvalues -- -1.14243 -1.13694 -1.13460 -1.12181 -1.11609 Alpha occ. eigenvalues -- -1.05024 -1.02755 -1.00967 -1.00866 -0.99881 Alpha occ. eigenvalues -- -0.99316 -0.98682 -0.96240 -0.95634 -0.92685 Alpha occ. eigenvalues -- -0.91574 -0.91358 -0.89861 -0.89173 -0.84943 Alpha occ. eigenvalues -- -0.84496 -0.83591 -0.83447 -0.83151 -0.81133 Alpha occ. eigenvalues -- -0.80977 -0.80610 -0.79311 -0.78623 -0.77661 Alpha occ. eigenvalues -- -0.77150 -0.74392 -0.72737 -0.72259 -0.71947 Alpha occ. eigenvalues -- -0.70299 -0.69600 -0.69436 -0.69162 -0.67695 Alpha occ. eigenvalues -- -0.67212 -0.67147 -0.66666 -0.66075 -0.65838 Alpha occ. eigenvalues -- -0.65282 -0.64637 -0.64494 -0.64162 -0.63748 Alpha occ. eigenvalues -- -0.63278 -0.63076 -0.62361 -0.61666 -0.61417 Alpha occ. eigenvalues -- -0.61125 -0.61024 -0.60646 -0.60190 -0.60029 Alpha occ. eigenvalues -- -0.59707 -0.59506 -0.59325 -0.59171 -0.58885 Alpha occ. eigenvalues -- -0.58322 -0.57953 -0.57357 -0.56838 -0.56717 Alpha occ. eigenvalues -- -0.56092 -0.54616 -0.54482 -0.54372 -0.54070 Alpha occ. eigenvalues -- -0.53879 -0.53371 -0.52619 -0.52216 -0.51658 Alpha occ. eigenvalues -- -0.51455 -0.51225 -0.51129 -0.50913 -0.49745 Alpha occ. eigenvalues -- -0.49568 -0.48999 -0.48607 -0.48017 -0.47326 Alpha occ. eigenvalues -- -0.46444 -0.46318 -0.43936 -0.43097 -0.42583 Alpha occ. eigenvalues -- -0.42403 -0.40637 -0.39753 -0.38640 -0.37946 Alpha occ. eigenvalues -- -0.37473 -0.35158 -0.35056 -0.27592 Alpha virt. eigenvalues -- -0.11788 -0.10851 -0.10573 -0.08433 -0.07932 Alpha virt. eigenvalues -- -0.06235 -0.04312 -0.03015 -0.01805 -0.00427 Alpha virt. eigenvalues -- 0.00616 0.02077 0.02144 0.02823 0.02950 Alpha virt. eigenvalues -- 0.04689 0.04897 0.05580 0.06936 0.07256 Alpha virt. eigenvalues -- 0.07274 0.07290 0.07726 0.08199 0.08836 Alpha virt. eigenvalues -- 0.09088 0.09568 0.10155 0.10528 0.10694 Alpha virt. eigenvalues -- 0.11157 0.11294 0.12118 0.12315 0.12919 Alpha virt. eigenvalues -- 0.13257 0.13347 0.13476 0.14101 0.14618 Alpha virt. eigenvalues -- 0.14919 0.15461 0.15678 0.15831 0.16130 Alpha virt. eigenvalues -- 0.16476 0.16529 0.17106 0.17455 0.17525 Alpha virt. eigenvalues -- 0.18430 0.18900 0.19259 0.19955 0.20355 Alpha virt. eigenvalues -- 0.21502 0.21784 0.23114 0.23343 0.23556 Alpha virt. eigenvalues -- 0.24201 0.24807 0.25008 0.25217 0.25895 Alpha virt. eigenvalues -- 0.26750 0.26942 0.27629 0.27848 0.28742 Alpha virt. eigenvalues -- 0.29904 0.30007 0.30441 0.30517 0.31089 Alpha virt. eigenvalues -- 0.31840 0.32169 0.32991 0.33730 0.34239 Alpha virt. eigenvalues -- 0.35976 0.36861 0.37781 0.39888 0.40089 Alpha virt. eigenvalues -- 0.40773 0.41873 0.42078 0.42894 0.44178 Alpha virt. eigenvalues -- 0.44389 0.44730 0.45495 0.46221 0.47104 Alpha virt. eigenvalues -- 0.47653 0.47721 0.48044 0.48305 0.48488 Alpha virt. eigenvalues -- 0.48808 0.49364 0.49860 0.49985 0.50096 Alpha virt. eigenvalues -- 0.50938 0.51144 0.51444 0.52099 0.52182 Alpha virt. eigenvalues -- 0.52395 0.53285 0.53536 0.54290 0.54407 Alpha virt. eigenvalues -- 0.54482 0.54813 0.55023 0.55212 0.55537 Alpha virt. eigenvalues -- 0.55825 0.56024 0.56094 0.56709 0.56933 Alpha virt. eigenvalues -- 0.57343 0.57400 0.57714 0.57902 0.58248 Alpha virt. eigenvalues -- 0.58766 0.59080 0.59273 0.59520 0.59590 Alpha virt. eigenvalues -- 0.59800 0.60030 0.60453 0.60658 0.60863 Alpha virt. eigenvalues -- 0.60975 0.61600 0.61936 0.62302 0.62500 Alpha virt. eigenvalues -- 0.63315 0.63667 0.64032 0.64259 0.64699 Alpha virt. eigenvalues -- 0.65439 0.65682 0.66367 0.67030 0.68552 Alpha virt. eigenvalues -- 0.68966 0.69153 0.71643 0.72321 0.73091 Alpha virt. eigenvalues -- 0.73664 0.73993 0.74957 0.75254 0.75403 Alpha virt. eigenvalues -- 0.75838 0.77329 0.77498 0.77579 0.78466 Alpha virt. eigenvalues -- 0.79034 0.79145 0.79325 0.80219 0.80406 Alpha virt. eigenvalues -- 0.80651 0.80930 0.81220 0.81620 0.81979 Alpha virt. eigenvalues -- 0.82373 0.82484 0.83182 0.83397 0.83831 Alpha virt. eigenvalues -- 0.84661 0.84911 0.85197 0.86125 0.86253 Alpha virt. eigenvalues -- 0.86697 0.86963 0.87216 0.87695 0.88026 Alpha virt. eigenvalues -- 0.88529 0.89056 0.89470 0.89682 0.90191 Alpha virt. eigenvalues -- 0.90286 0.90840 0.91294 0.91391 0.91801 Alpha virt. eigenvalues -- 0.92230 0.93243 0.93956 0.94312 0.94733 Alpha virt. eigenvalues -- 0.95490 0.95952 0.96395 0.97075 0.97429 Alpha virt. eigenvalues -- 0.98027 0.98954 0.99262 0.99674 1.00200 Alpha virt. eigenvalues -- 1.00560 1.02410 1.03738 1.04156 1.04638 Alpha virt. eigenvalues -- 1.05359 1.06074 1.06305 1.06530 1.07043 Alpha virt. eigenvalues -- 1.09184 1.09401 1.09825 1.11013 1.11426 Alpha virt. eigenvalues -- 1.12016 1.12970 1.13773 1.14166 1.15271 Alpha virt. eigenvalues -- 1.15520 1.16590 1.16983 1.17772 1.18133 Alpha virt. eigenvalues -- 1.18767 1.19456 1.19773 1.20739 1.20935 Alpha virt. eigenvalues -- 1.21593 1.22461 1.22748 1.23367 1.24208 Alpha virt. eigenvalues -- 1.24613 1.25906 1.26232 1.27623 1.28240 Alpha virt. eigenvalues -- 1.28803 1.29090 1.29482 1.29840 1.30977 Alpha virt. eigenvalues -- 1.31332 1.31811 1.31893 1.32172 1.32859 Alpha virt. eigenvalues -- 1.33994 1.35706 1.36386 1.37817 1.38675 Alpha virt. eigenvalues -- 1.38735 1.39305 1.39803 1.40934 1.41859 Alpha virt. eigenvalues -- 1.42212 1.42329 1.43007 1.43177 1.43590 Alpha virt. eigenvalues -- 1.44011 1.44188 1.44315 1.44584 1.44700 Alpha virt. eigenvalues -- 1.45165 1.45433 1.45704 1.46264 1.46935 Alpha virt. eigenvalues -- 1.47259 1.48061 1.48717 1.48838 1.50803 Alpha virt. eigenvalues -- 1.51066 1.51971 1.53356 1.54627 1.55753 Alpha virt. eigenvalues -- 1.58033 1.58587 1.60121 1.60442 1.60992 Alpha virt. eigenvalues -- 1.63348 1.65812 1.66170 1.68239 1.68550 Alpha virt. eigenvalues -- 1.70652 1.72145 1.72381 1.72706 1.73618 Alpha virt. eigenvalues -- 1.74551 1.74796 1.76433 1.76660 1.77496 Alpha virt. eigenvalues -- 1.77870 1.78549 1.79044 1.79783 1.79992 Alpha virt. eigenvalues -- 1.80607 1.81297 1.82024 1.82270 1.82689 Alpha virt. eigenvalues -- 1.82913 1.84373 1.85148 1.85206 1.85680 Alpha virt. eigenvalues -- 1.85947 1.86443 1.86593 1.87639 1.88060 Alpha virt. eigenvalues -- 1.88695 1.89081 1.89473 1.89745 1.91563 Alpha virt. eigenvalues -- 1.91664 1.91823 1.92624 1.92991 1.93664 Alpha virt. eigenvalues -- 1.94107 1.94238 1.95353 1.95781 1.95893 Alpha virt. eigenvalues -- 1.96428 1.97520 1.97654 1.98138 1.98967 Alpha virt. eigenvalues -- 1.99508 2.00268 2.00477 2.01294 2.01856 Alpha virt. eigenvalues -- 2.04105 2.04571 2.05088 2.05539 2.06120 Alpha virt. eigenvalues -- 2.06737 2.08302 2.08619 2.08937 2.09800 Alpha virt. eigenvalues -- 2.10037 2.10873 2.11215 2.11445 2.11900 Alpha virt. eigenvalues -- 2.12160 2.13469 2.13864 2.14119 2.15368 Alpha virt. eigenvalues -- 2.16658 2.17247 2.17807 2.17939 2.19620 Alpha virt. eigenvalues -- 2.19757 2.19867 2.21005 2.22066 2.22818 Alpha virt. eigenvalues -- 2.23751 2.23934 2.24454 2.24746 2.25204 Alpha virt. eigenvalues -- 2.25367 2.25746 2.26537 2.27071 2.27476 Alpha virt. eigenvalues -- 2.27930 2.28038 2.28601 2.29124 2.29689 Alpha virt. eigenvalues -- 2.29866 2.31451 2.32015 2.32564 2.33053 Alpha virt. eigenvalues -- 2.33869 2.34935 2.35141 2.37310 2.38376 Alpha virt. eigenvalues -- 2.38975 2.39905 2.41530 2.41993 2.43355 Alpha virt. eigenvalues -- 2.45296 2.46236 2.47356 2.48071 2.48836 Alpha virt. eigenvalues -- 2.49115 2.50914 2.51738 2.51760 2.52044 Alpha virt. eigenvalues -- 2.53025 2.53277 2.53991 2.55214 2.56506 Alpha virt. eigenvalues -- 2.57317 2.58508 2.58884 2.60040 2.60511 Alpha virt. eigenvalues -- 2.60680 2.62032 2.63259 2.64105 2.64818 Alpha virt. eigenvalues -- 2.65124 2.66218 2.66396 2.66879 2.67211 Alpha virt. eigenvalues -- 2.67632 2.67842 2.68042 2.68325 2.69301 Alpha virt. eigenvalues -- 2.70081 2.70510 2.71032 2.71229 2.72010 Alpha virt. eigenvalues -- 2.73290 2.74560 2.75010 2.75648 2.76867 Alpha virt. eigenvalues -- 2.77668 2.78667 2.79255 2.80511 2.81920 Alpha virt. eigenvalues -- 2.83258 2.83677 2.84972 2.86082 2.86312 Alpha virt. eigenvalues -- 2.87186 2.88099 2.89715 2.90867 2.93341 Alpha virt. eigenvalues -- 2.94349 2.95996 2.97714 2.99861 3.03145 Alpha virt. eigenvalues -- 3.03572 3.07030 3.07408 3.07862 3.09466 Alpha virt. eigenvalues -- 3.14878 3.19445 3.20830 3.23024 3.26434 Alpha virt. eigenvalues -- 3.28738 3.37584 3.38094 3.38961 3.45832 Alpha virt. eigenvalues -- 3.49464 3.51815 4.01923 4.02975 4.03831 Alpha virt. eigenvalues -- 4.06086 4.06442 4.07040 4.07291 4.07782 Alpha virt. eigenvalues -- 4.08251 4.09875 4.11030 4.11855 4.13240 Alpha virt. eigenvalues -- 4.15195 4.15490 4.17231 4.20989 4.21832 Alpha virt. eigenvalues -- 4.23016 4.24990 4.26552 4.27551 4.28547 Alpha virt. eigenvalues -- 4.32557 4.33477 4.38906 4.40074 4.40517 Alpha virt. eigenvalues -- 4.42568 4.44753 4.48082 4.48563 4.54198 Alpha virt. eigenvalues -- 4.57887 4.59245 4.61046 4.68283 4.72683 Alpha virt. eigenvalues -- 4.80464 4.85495 4.94894 4.96673 47.46195 Beta occ. eigenvalues -- -347.39757 -42.36199 -37.34830 -37.34818 -37.34608 Beta occ. eigenvalues -- -19.40055 -19.38387 -19.25033 -19.21922 -14.55715 Beta occ. eigenvalues -- -14.55616 -14.54891 -14.54287 -14.53340 -10.47707 Beta occ. eigenvalues -- -10.46309 -10.43578 -10.43574 -10.42418 -10.42070 Beta occ. eigenvalues -- -10.42061 -10.41997 -10.41779 -10.41232 -10.40565 Beta occ. eigenvalues -- -10.40183 -10.40122 -10.40100 -10.39227 -10.39126 Beta occ. eigenvalues -- -10.38979 -10.38712 -10.38654 -10.38339 -10.37575 Beta occ. eigenvalues -- -10.37559 -10.37065 -10.36734 -10.36542 -10.35677 Beta occ. eigenvalues -- -10.34941 -10.34866 -10.34124 -10.34045 -10.32860 Beta occ. eigenvalues -- -10.32473 -10.31467 -4.95399 -3.34774 -3.34764 Beta occ. eigenvalues -- -3.34365 -1.32482 -1.30869 -1.17842 -1.16769 Beta occ. eigenvalues -- -1.14243 -1.13694 -1.13460 -1.12181 -1.11609 Beta occ. eigenvalues -- -1.05024 -1.02755 -1.00967 -1.00866 -0.99881 Beta occ. eigenvalues -- -0.99316 -0.98682 -0.96240 -0.95634 -0.92685 Beta occ. eigenvalues -- -0.91574 -0.91358 -0.89861 -0.89173 -0.84943 Beta occ. eigenvalues -- -0.84496 -0.83591 -0.83447 -0.83151 -0.81133 Beta occ. eigenvalues -- -0.80977 -0.80610 -0.79311 -0.78623 -0.77661 Beta occ. eigenvalues -- -0.77150 -0.74392 -0.72737 -0.72259 -0.71947 Beta occ. eigenvalues -- -0.70299 -0.69600 -0.69436 -0.69162 -0.67695 Beta occ. eigenvalues -- -0.67212 -0.67147 -0.66666 -0.66075 -0.65838 Beta occ. eigenvalues -- -0.65282 -0.64637 -0.64494 -0.64162 -0.63748 Beta occ. eigenvalues -- -0.63278 -0.63076 -0.62361 -0.61666 -0.61417 Beta occ. eigenvalues -- -0.61125 -0.61024 -0.60646 -0.60190 -0.60029 Beta occ. eigenvalues -- -0.59707 -0.59506 -0.59325 -0.59171 -0.58885 Beta occ. eigenvalues -- -0.58322 -0.57953 -0.57357 -0.56838 -0.56717 Beta occ. eigenvalues -- -0.56092 -0.54616 -0.54482 -0.54372 -0.54070 Beta occ. eigenvalues -- -0.53879 -0.53371 -0.52619 -0.52216 -0.51658 Beta occ. eigenvalues -- -0.51455 -0.51225 -0.51129 -0.50913 -0.49745 Beta occ. eigenvalues -- -0.49568 -0.48999 -0.48607 -0.48017 -0.47326 Beta occ. eigenvalues -- -0.46444 -0.46318 -0.43936 -0.43097 -0.42583 Beta occ. eigenvalues -- -0.42403 -0.40637 -0.39753 -0.38640 -0.37946 Beta occ. eigenvalues -- -0.37473 -0.35158 -0.35056 -0.27592 Beta virt. eigenvalues -- -0.11788 -0.10851 -0.10573 -0.08433 -0.07932 Beta virt. eigenvalues -- -0.06235 -0.04312 -0.03015 -0.01805 -0.00427 Beta virt. eigenvalues -- 0.00616 0.02077 0.02144 0.02823 0.02950 Beta virt. eigenvalues -- 0.04689 0.04897 0.05580 0.06936 0.07256 Beta virt. eigenvalues -- 0.07274 0.07290 0.07726 0.08199 0.08836 Beta virt. eigenvalues -- 0.09088 0.09568 0.10155 0.10528 0.10694 Beta virt. eigenvalues -- 0.11157 0.11294 0.12118 0.12315 0.12919 Beta virt. eigenvalues -- 0.13257 0.13347 0.13476 0.14101 0.14618 Beta virt. eigenvalues -- 0.14919 0.15461 0.15678 0.15831 0.16130 Beta virt. eigenvalues -- 0.16476 0.16529 0.17106 0.17455 0.17525 Beta virt. eigenvalues -- 0.18430 0.18900 0.19259 0.19955 0.20355 Beta virt. eigenvalues -- 0.21502 0.21784 0.23114 0.23343 0.23556 Beta virt. eigenvalues -- 0.24201 0.24807 0.25008 0.25217 0.25895 Beta virt. eigenvalues -- 0.26750 0.26942 0.27629 0.27848 0.28742 Beta virt. eigenvalues -- 0.29904 0.30007 0.30441 0.30517 0.31089 Beta virt. eigenvalues -- 0.31840 0.32169 0.32991 0.33730 0.34239 Beta virt. eigenvalues -- 0.35976 0.36861 0.37781 0.39888 0.40089 Beta virt. eigenvalues -- 0.40773 0.41873 0.42078 0.42894 0.44178 Beta virt. eigenvalues -- 0.44389 0.44730 0.45495 0.46221 0.47104 Beta virt. eigenvalues -- 0.47653 0.47721 0.48044 0.48305 0.48488 Beta virt. eigenvalues -- 0.48808 0.49364 0.49860 0.49985 0.50096 Beta virt. eigenvalues -- 0.50938 0.51144 0.51444 0.52099 0.52182 Beta virt. eigenvalues -- 0.52395 0.53285 0.53536 0.54290 0.54407 Beta virt. eigenvalues -- 0.54482 0.54813 0.55023 0.55212 0.55537 Beta virt. eigenvalues -- 0.55825 0.56024 0.56094 0.56709 0.56933 Beta virt. eigenvalues -- 0.57343 0.57400 0.57714 0.57902 0.58248 Beta virt. eigenvalues -- 0.58766 0.59080 0.59273 0.59520 0.59590 Beta virt. eigenvalues -- 0.59800 0.60030 0.60453 0.60658 0.60863 Beta virt. eigenvalues -- 0.60975 0.61600 0.61936 0.62302 0.62500 Beta virt. eigenvalues -- 0.63315 0.63667 0.64032 0.64259 0.64699 Beta virt. eigenvalues -- 0.65439 0.65682 0.66367 0.67030 0.68552 Beta virt. eigenvalues -- 0.68966 0.69153 0.71643 0.72321 0.73091 Beta virt. eigenvalues -- 0.73664 0.73993 0.74957 0.75254 0.75403 Beta virt. eigenvalues -- 0.75838 0.77329 0.77498 0.77579 0.78466 Beta virt. eigenvalues -- 0.79034 0.79145 0.79325 0.80219 0.80406 Beta virt. eigenvalues -- 0.80651 0.80930 0.81220 0.81620 0.81979 Beta virt. eigenvalues -- 0.82373 0.82484 0.83182 0.83397 0.83831 Beta virt. eigenvalues -- 0.84661 0.84911 0.85197 0.86125 0.86253 Beta virt. eigenvalues -- 0.86697 0.86963 0.87216 0.87695 0.88026 Beta virt. eigenvalues -- 0.88529 0.89056 0.89470 0.89682 0.90191 Beta virt. eigenvalues -- 0.90286 0.90840 0.91294 0.91391 0.91801 Beta virt. eigenvalues -- 0.92230 0.93243 0.93956 0.94312 0.94733 Beta virt. eigenvalues -- 0.95490 0.95952 0.96395 0.97075 0.97429 Beta virt. eigenvalues -- 0.98027 0.98954 0.99262 0.99674 1.00200 Beta virt. eigenvalues -- 1.00560 1.02410 1.03738 1.04156 1.04638 Beta virt. eigenvalues -- 1.05359 1.06074 1.06305 1.06530 1.07043 Beta virt. eigenvalues -- 1.09184 1.09401 1.09825 1.11013 1.11426 Beta virt. eigenvalues -- 1.12016 1.12970 1.13773 1.14166 1.15271 Beta virt. eigenvalues -- 1.15520 1.16590 1.16983 1.17772 1.18133 Beta virt. eigenvalues -- 1.18767 1.19456 1.19773 1.20739 1.20935 Beta virt. eigenvalues -- 1.21593 1.22461 1.22748 1.23367 1.24208 Beta virt. eigenvalues -- 1.24613 1.25906 1.26232 1.27623 1.28240 Beta virt. eigenvalues -- 1.28803 1.29090 1.29482 1.29840 1.30977 Beta virt. eigenvalues -- 1.31332 1.31811 1.31893 1.32172 1.32859 Beta virt. eigenvalues -- 1.33994 1.35706 1.36386 1.37817 1.38675 Beta virt. eigenvalues -- 1.38735 1.39305 1.39803 1.40934 1.41859 Beta virt. eigenvalues -- 1.42212 1.42329 1.43007 1.43177 1.43590 Beta virt. eigenvalues -- 1.44011 1.44188 1.44315 1.44584 1.44700 Beta virt. eigenvalues -- 1.45165 1.45433 1.45704 1.46264 1.46935 Beta virt. eigenvalues -- 1.47259 1.48061 1.48717 1.48838 1.50803 Beta virt. eigenvalues -- 1.51066 1.51971 1.53356 1.54627 1.55753 Beta virt. eigenvalues -- 1.58033 1.58587 1.60121 1.60442 1.60992 Beta virt. eigenvalues -- 1.63348 1.65812 1.66170 1.68239 1.68550 Beta virt. eigenvalues -- 1.70652 1.72145 1.72381 1.72706 1.73618 Beta virt. eigenvalues -- 1.74551 1.74796 1.76433 1.76660 1.77496 Beta virt. eigenvalues -- 1.77870 1.78549 1.79044 1.79783 1.79992 Beta virt. eigenvalues -- 1.80607 1.81297 1.82024 1.82270 1.82689 Beta virt. eigenvalues -- 1.82913 1.84373 1.85148 1.85206 1.85680 Beta virt. eigenvalues -- 1.85947 1.86443 1.86593 1.87639 1.88060 Beta virt. eigenvalues -- 1.88695 1.89081 1.89473 1.89745 1.91563 Beta virt. eigenvalues -- 1.91664 1.91823 1.92624 1.92991 1.93664 Beta virt. eigenvalues -- 1.94107 1.94238 1.95353 1.95781 1.95893 Beta virt. eigenvalues -- 1.96428 1.97520 1.97654 1.98138 1.98967 Beta virt. eigenvalues -- 1.99508 2.00268 2.00477 2.01294 2.01856 Beta virt. eigenvalues -- 2.04105 2.04571 2.05088 2.05539 2.06120 Beta virt. eigenvalues -- 2.06737 2.08302 2.08619 2.08937 2.09800 Beta virt. eigenvalues -- 2.10037 2.10873 2.11215 2.11445 2.11900 Beta virt. eigenvalues -- 2.12160 2.13469 2.13864 2.14119 2.15368 Beta virt. eigenvalues -- 2.16658 2.17247 2.17807 2.17939 2.19620 Beta virt. eigenvalues -- 2.19757 2.19867 2.21005 2.22066 2.22818 Beta virt. eigenvalues -- 2.23751 2.23934 2.24454 2.24746 2.25204 Beta virt. eigenvalues -- 2.25367 2.25746 2.26537 2.27071 2.27476 Beta virt. eigenvalues -- 2.27930 2.28038 2.28601 2.29124 2.29689 Beta virt. eigenvalues -- 2.29866 2.31451 2.32015 2.32564 2.33053 Beta virt. eigenvalues -- 2.33869 2.34935 2.35141 2.37310 2.38376 Beta virt. eigenvalues -- 2.38975 2.39905 2.41530 2.41993 2.43355 Beta virt. eigenvalues -- 2.45296 2.46236 2.47356 2.48071 2.48836 Beta virt. eigenvalues -- 2.49115 2.50914 2.51738 2.51760 2.52044 Beta virt. eigenvalues -- 2.53025 2.53277 2.53991 2.55214 2.56506 Beta virt. eigenvalues -- 2.57317 2.58508 2.58884 2.60040 2.60511 Beta virt. eigenvalues -- 2.60680 2.62032 2.63259 2.64105 2.64818 Beta virt. eigenvalues -- 2.65124 2.66218 2.66396 2.66879 2.67211 Beta virt. eigenvalues -- 2.67632 2.67842 2.68042 2.68325 2.69301 Beta virt. eigenvalues -- 2.70081 2.70510 2.71032 2.71229 2.72010 Beta virt. eigenvalues -- 2.73290 2.74560 2.75010 2.75648 2.76867 Beta virt. eigenvalues -- 2.77668 2.78667 2.79255 2.80511 2.81920 Beta virt. eigenvalues -- 2.83258 2.83677 2.84972 2.86082 2.86312 Beta virt. eigenvalues -- 2.87186 2.88099 2.89715 2.90867 2.93341 Beta virt. eigenvalues -- 2.94349 2.95996 2.97714 2.99861 3.03145 Beta virt. eigenvalues -- 3.03572 3.07030 3.07408 3.07862 3.09466 Beta virt. eigenvalues -- 3.14878 3.19445 3.20830 3.23024 3.26434 Beta virt. eigenvalues -- 3.28738 3.37584 3.38094 3.38961 3.45832 Beta virt. eigenvalues -- 3.49464 3.51815 4.01923 4.02975 4.03831 Beta virt. eigenvalues -- 4.06086 4.06442 4.07040 4.07291 4.07782 Beta virt. eigenvalues -- 4.08251 4.09875 4.11030 4.11855 4.13240 Beta virt. eigenvalues -- 4.15195 4.15490 4.17231 4.20989 4.21832 Beta virt. eigenvalues -- 4.23016 4.24990 4.26552 4.27551 4.28547 Beta virt. eigenvalues -- 4.32557 4.33477 4.38906 4.40074 4.40517 Beta virt. eigenvalues -- 4.42568 4.44753 4.48082 4.48563 4.54198 Beta virt. eigenvalues -- 4.57887 4.59245 4.61046 4.68283 4.72683 Beta virt. eigenvalues -- 4.80464 4.85495 4.94894 4.96673 47.46195 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 C 0.411887 0.000000 2 C -0.276151 0.000000 3 C -0.004492 0.000000 4 C 0.400922 0.000000 5 C -0.279988 0.000000 6 C 0.045874 0.000000 7 H 0.148791 0.000000 8 H 0.169520 0.000000 9 O -0.629707 0.000000 10 H 0.403046 0.000000 11 O -0.789341 0.000000 12 C 0.581901 0.000000 13 C 0.360597 0.000000 14 C 0.303919 0.000000 15 C -0.157052 0.000000 16 C -0.187558 0.000000 17 C -0.147522 0.000000 18 H 0.174304 0.000000 19 C -0.144138 0.000000 20 H 0.172971 0.000000 21 H 0.164824 0.000000 22 H 0.163409 0.000000 23 C 0.581492 0.000000 24 C 0.326618 0.000000 25 C 0.247272 0.000000 26 C -0.177799 0.000000 27 C 0.093359 0.000000 28 C -0.143136 0.000000 29 H 0.189447 0.000000 30 C -0.210163 0.000000 31 H 0.172043 0.000000 32 H 0.154769 0.000000 33 N -0.742262 0.000000 34 O -0.497625 0.000000 35 O -0.515249 0.000000 36 Zn 0.962752 0.000000 37 N -0.729481 0.000000 38 C -0.193683 0.000000 39 H 0.194633 0.000000 40 H 0.160372 0.000000 41 N -0.482289 0.000000 42 C -0.212758 0.000000 43 H 0.173812 0.000000 44 H 0.204809 0.000000 45 C -0.202816 0.000000 46 H 0.213267 0.000000 47 H 0.169488 0.000000 48 C 0.355232 0.000000 49 C -0.189917 0.000000 50 N -0.600456 0.000000 51 C -0.091603 0.000000 52 H 0.178517 0.000000 53 C 0.080236 0.000000 54 C -0.153971 0.000000 55 H 0.194027 0.000000 56 H 0.235839 0.000000 57 H 0.191779 0.000000 58 C 0.339680 0.000000 59 C -0.188874 0.000000 60 N -0.598223 0.000000 61 C -0.092968 0.000000 62 H 0.178309 0.000000 63 C 0.075624 0.000000 64 C -0.152686 0.000000 65 H 0.193598 0.000000 66 H 0.232444 0.000000 67 H 0.190527 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.411887 0.000000 2 C -0.127360 0.000000 3 C -0.004492 0.000000 4 C 0.400922 0.000000 5 C -0.110468 0.000000 6 C 0.045874 0.000000 9 O -0.629707 0.000000 11 O -0.789341 0.000000 12 C 0.581901 0.000000 13 C 0.360597 0.000000 14 C 0.303919 0.000000 15 C 0.017252 0.000000 16 C -0.014587 0.000000 17 C 0.017303 0.000000 19 C 0.019271 0.000000 23 C 0.581492 0.000000 24 C 0.326618 0.000000 25 C 0.247272 0.000000 26 C 0.011647 0.000000 27 C 0.093359 0.000000 28 C 0.028907 0.000000 30 C -0.055394 0.000000 33 N -0.339215 0.000000 34 O -0.497625 0.000000 35 O -0.515249 0.000000 36 Zn 0.962752 0.000000 37 N -0.729481 0.000000 38 C 0.161323 0.000000 41 N -0.482289 0.000000 42 C 0.165863 0.000000 45 C 0.179939 0.000000 48 C 0.355232 0.000000 49 C -0.011399 0.000000 50 N -0.600456 0.000000 51 C 0.102424 0.000000 53 C 0.316075 0.000000 54 C 0.037807 0.000000 58 C 0.339680 0.000000 59 C -0.010564 0.000000 60 N -0.598223 0.000000 61 C 0.100630 0.000000 63 C 0.308068 0.000000 64 C 0.037840 0.000000 Electronic spatial extent (au): = 27938.0895 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3616 Y= -7.0192 Z= 1.3123 Tot= 12.5839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3492 YY= -206.5518 ZZ= -202.5436 XY= -5.8751 XZ= -0.1584 YZ= 3.3633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.7990 YY= -38.4036 ZZ= -34.3954 XY= -5.8751 XZ= -0.1584 YZ= 3.3633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 313.4394 YYY= -18.0406 ZZZ= 56.1540 XYY= -146.2509 XXY= -119.6419 XXZ= 0.9276 XZZ= -161.2875 YZZ= -152.3747 YYZ= -39.4063 XYZ= -22.6691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18003.2074 YYYY= -6085.1263 ZZZZ= -3166.6051 XXXY= -281.6537 XXXZ= 84.2548 YYYX= -429.7468 YYYZ= 141.3367 ZZZX= -156.0640 ZZZY= -14.1242 XXYY= -4777.2513 XXZZ= -4933.7470 YYZZ= -1447.4749 XXYZ= 106.1165 YYXZ= 184.3013 ZZXY= 410.0737 N-N= 5.728309168609D+03 E-N=-1.997697370492D+04 KE= 3.605515502300D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 -0.00001 0.00000 0.00000 6 C(13) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 O(17) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 O(17) 0.00000 0.00000 0.00000 0.00000 12 C(13) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 C(13) 0.00000 0.00000 0.00000 0.00000 15 C(13) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 C(13) 0.00000 0.00000 0.00000 0.00000 18 H(1) 0.00000 0.00000 0.00000 0.00000 19 C(13) 0.00000 0.00000 0.00000 0.00000 20 H(1) 0.00000 0.00000 0.00000 0.00000 21 H(1) 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.00000 0.00000 0.00000 0.00000 23 C(13) 0.00000 0.00000 0.00000 0.00000 24 C(13) 0.00000 0.00000 0.00000 0.00000 25 C(13) 0.00000 0.00000 0.00000 0.00000 26 C(13) 0.00000 0.00000 0.00000 0.00000 27 C(13) 0.00000 0.00000 0.00000 0.00000 28 C(13) 0.00000 0.00000 0.00000 0.00000 29 H(1) 0.00000 0.00000 0.00000 0.00000 30 C(13) 0.00000 0.00000 0.00000 0.00000 31 H(1) 0.00000 0.00000 0.00000 0.00000 32 H(1) 0.00000 0.00000 0.00000 0.00000 33 N(14) 0.00000 0.00000 0.00000 0.00000 34 O(17) 0.00000 0.00000 0.00000 0.00000 35 O(17) 0.00000 0.00000 0.00000 0.00000 36 Zn(67) 0.00000 0.00000 0.00000 0.00000 37 N(14) 0.00000 0.00000 0.00000 0.00000 38 C(13) 0.00000 0.00000 0.00000 0.00000 39 H(1) 0.00000 0.00000 0.00000 0.00000 40 H(1) 0.00000 0.00000 0.00000 0.00000 41 N(14) 0.00000 0.00000 0.00000 0.00000 42 C(13) 0.00000 0.00000 0.00000 0.00000 43 H(1) 0.00000 0.00000 0.00000 0.00000 44 H(1) 0.00000 0.00000 0.00000 0.00000 45 C(13) 0.00000 0.00000 0.00000 0.00000 46 H(1) 0.00000 0.00000 0.00000 0.00000 47 H(1) 0.00000 0.00000 0.00000 0.00000 48 C(13) 0.00000 0.00000 0.00000 0.00000 49 C(13) 0.00000 0.00000 0.00000 0.00000 50 N(14) 0.00000 0.00000 0.00000 0.00000 51 C(13) 0.00000 0.00000 0.00000 0.00000 52 H(1) 0.00000 0.00000 0.00000 0.00000 53 C(13) 0.00000 0.00000 0.00000 0.00000 54 C(13) 0.00000 0.00000 0.00000 0.00000 55 H(1) 0.00000 0.00000 0.00000 0.00000 56 H(1) 0.00000 0.00000 0.00000 0.00000 57 H(1) 0.00000 0.00000 0.00000 0.00000 58 C(13) 0.00000 0.00000 0.00000 0.00000 59 C(13) 0.00000 0.00000 0.00000 0.00000 60 N(14) 0.00000 0.00000 0.00000 0.00000 61 C(13) 0.00000 0.00000 0.00000 0.00000 62 H(1) 0.00000 0.00000 0.00000 0.00000 63 C(13) 0.00000 0.00000 0.00000 0.00000 64 C(13) 0.00000 0.00000 0.00000 0.00000 65 H(1) 0.00000 0.00000 0.00000 0.00000 66 H(1) 0.00000 0.00000 0.00000 0.00000 67 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 19 Atom 0.000000 0.000000 0.000000 20 Atom 0.000000 0.000000 0.000000 21 Atom 0.000000 0.000000 0.000000 22 Atom 0.000000 0.000000 0.000000 23 Atom 0.000000 0.000000 0.000000 24 Atom 0.000000 0.000000 0.000000 25 Atom 0.000000 0.000000 0.000000 26 Atom 0.000000 0.000000 0.000000 27 Atom 0.000000 0.000000 0.000000 28 Atom 0.000000 0.000000 0.000000 29 Atom 0.000000 0.000000 0.000000 30 Atom 0.000000 0.000000 0.000000 31 Atom 0.000000 0.000000 0.000000 32 Atom 0.000000 0.000000 0.000000 33 Atom 0.000000 0.000000 0.000000 34 Atom 0.000000 0.000000 0.000000 35 Atom 0.000000 0.000000 0.000000 36 Atom 0.000000 0.000000 0.000000 37 Atom 0.000000 0.000000 0.000000 38 Atom 0.000000 0.000000 0.000000 39 Atom 0.000000 0.000000 0.000000 40 Atom 0.000000 0.000000 0.000000 41 Atom 0.000000 0.000000 0.000000 42 Atom 0.000000 0.000000 0.000000 43 Atom 0.000000 0.000000 0.000000 44 Atom 0.000000 0.000000 0.000000 45 Atom 0.000000 0.000000 0.000000 46 Atom 0.000000 0.000000 0.000000 47 Atom 0.000000 0.000000 0.000000 48 Atom 0.000000 0.000000 0.000000 49 Atom 0.000000 0.000000 0.000000 50 Atom 0.000000 0.000000 0.000000 51 Atom 0.000000 0.000000 0.000000 52 Atom 0.000000 0.000000 0.000000 53 Atom 0.000000 0.000000 0.000000 54 Atom 0.000000 0.000000 0.000000 55 Atom 0.000000 0.000000 0.000000 56 Atom 0.000000 0.000000 0.000000 57 Atom 0.000000 0.000000 0.000000 58 Atom 0.000000 0.000000 0.000000 59 Atom 0.000000 0.000000 0.000000 60 Atom 0.000000 0.000000 0.000000 61 Atom 0.000000 0.000000 0.000000 62 Atom 0.000000 0.000000 0.000000 63 Atom 0.000000 0.000000 0.000000 64 Atom 0.000000 0.000000 0.000000 65 Atom 0.000000 0.000000 0.000000 66 Atom 0.000000 0.000000 0.000000 67 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.1933 0.9808 -0.0266 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9811 -0.1931 0.0097 Bcc 0.0000 0.000 0.000 0.000 -0.0044 0.0280 0.9996 Baa 0.0000 0.000 0.000 0.000 -0.0279 0.9995 -0.0133 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9991 0.0283 0.0324 Bcc 0.0000 0.000 0.000 0.000 -0.0328 0.0123 0.9994 Baa 0.0000 0.000 0.000 0.000 -0.3569 0.9341 -0.0066 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9334 0.3569 0.0376 Bcc 0.0000 0.000 0.000 0.000 -0.0374 -0.0072 0.9993 Baa 0.0000 0.000 0.000 0.000 0.8894 0.4561 0.0302 4 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.4528 0.8881 -0.0790 Bcc 0.0000 0.000 0.000 0.000 -0.0628 0.0566 0.9964 Baa 0.0000 0.000 0.000 0.000 -0.0382 0.0103 0.9992 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9791 -0.1996 0.0395 Bcc 0.0000 0.000 0.000 0.000 0.1999 0.9798 -0.0025 Baa 0.0000 0.000 0.000 0.000 0.7377 0.6744 0.0304 6 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6742 0.7383 -0.0189 Bcc 0.0000 0.000 0.000 0.000 -0.0352 -0.0066 0.9994 Baa 0.0000 0.000 0.000 0.000 0.9463 0.3215 0.0329 7 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0387 0.0115 0.9992 Bcc 0.0000 0.000 0.000 0.000 -0.3209 0.9468 -0.0234 Baa 0.0000 0.000 0.000 0.000 -0.3109 0.9502 -0.0230 8 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0386 0.0115 0.9992 Bcc 0.0000 0.000 0.000 0.000 0.9497 0.3115 0.0331 Baa 0.0000 0.000 0.000 0.000 -0.0443 0.0205 0.9988 9 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9819 -0.1835 0.0473 Bcc 0.0000 0.000 0.000 0.000 0.1842 0.9828 -0.0120 Baa 0.0000 0.000 0.000 0.000 0.9669 -0.2536 0.0273 10 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0269 0.0051 0.9996 Bcc 0.0000 0.000 0.000 0.000 0.2537 0.9673 0.0019 Baa 0.0000 0.000 0.000 0.000 -0.1883 0.9813 0.0402 11 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9816 0.1893 -0.0244 Bcc 0.0000 0.000 0.000 0.000 0.0316 -0.0348 0.9989 Baa 0.0000 0.000 0.000 0.000 -0.1308 0.9914 0.0051 12 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9911 0.1306 0.0239 Bcc 0.0000 0.000 0.000 0.000 -0.0231 -0.0082 0.9997 Baa 0.0000 0.000 0.000 0.000 -0.0275 0.0141 0.9995 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0664 0.9977 -0.0122 Bcc 0.0000 0.000 0.000 0.000 0.9974 -0.0660 0.0284 Baa 0.0000 0.000 0.000 0.000 0.2665 0.9638 0.0060 14 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9622 -0.2664 0.0572 Bcc 0.0000 0.000 0.000 0.000 -0.0567 0.0095 0.9983 Baa 0.0000 0.000 0.000 0.000 -0.5497 0.8351 -0.0216 15 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8349 0.5500 0.0202 Bcc 0.0000 0.000 0.000 0.000 -0.0288 0.0069 0.9996 Baa 0.0000 0.000 0.000 0.000 0.2854 0.9482 0.1398 16 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0828 -0.1209 0.9892 Bcc 0.0000 0.000 0.000 0.000 0.9548 -0.2939 0.0440 Baa 0.0000 0.000 0.000 0.000 0.9247 -0.3796 0.0276 17 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3798 0.9251 0.0000 Bcc 0.0000 0.000 0.000 0.000 -0.0255 0.0105 0.9996 Baa 0.0000 0.000 0.000 0.000 0.8278 -0.5603 0.0276 18 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0261 0.0107 0.9996 Bcc 0.0000 0.000 0.000 0.000 0.5604 0.8282 0.0058 Baa 0.0000 0.000 0.000 0.000 0.5714 0.8206 0.0115 19 C(13) Bbb 0.0000 0.000 0.000 0.000 0.8203 -0.5715 0.0225 Bcc 0.0000 0.000 0.000 0.000 -0.0250 0.0034 0.9997 Baa 0.0000 0.000 0.000 0.000 -0.0224 0.0031 0.9997 20 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8184 0.5745 0.0166 Bcc 0.0000 0.000 0.000 0.000 -0.5743 0.8185 -0.0154 Baa 0.0000 0.000 0.000 0.000 -0.4830 0.8754 -0.0205 21 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0277 0.0081 0.9996 Bcc 0.0000 0.000 0.000 0.000 0.8752 0.4834 0.0203 Baa 0.0000 0.000 0.000 0.000 0.8153 0.5788 0.0180 22 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0253 0.0045 0.9997 Bcc 0.0000 0.000 0.000 0.000 -0.5785 0.8155 -0.0183 Baa 0.0000 0.000 0.000 0.000 -0.0681 -0.0319 0.9972 23 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9444 0.3203 0.0747 Bcc 0.0000 0.000 0.000 0.000 -0.3218 0.9468 0.0083 Baa 0.0000 0.000 0.000 0.000 -0.0442 -0.0368 0.9983 24 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9925 -0.1157 0.0396 Bcc 0.0000 0.000 0.000 0.000 0.1140 0.9926 0.0416 Baa 0.0000 0.000 0.000 0.000 0.8026 0.5957 0.0324 25 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.5943 0.8031 -0.0434 Bcc 0.0000 0.000 0.000 0.000 -0.0519 0.0155 0.9985 Baa 0.0000 0.000 0.000 0.000 0.9356 -0.3521 0.0273 26 C(13) Bbb 0.0000 0.000 0.000 0.000 0.3508 0.9354 0.0449 Bcc 0.0000 0.000 0.000 0.000 -0.0413 -0.0324 0.9986 Baa 0.0000 0.000 0.000 0.000 0.6584 0.6623 0.3576 27 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.1312 -0.3668 0.9210 Bcc 0.0000 0.000 0.000 0.000 0.7411 -0.6533 -0.1546 Baa 0.0000 0.000 0.000 0.000 -0.0362 -0.0493 0.9981 28 C(13) Bbb 0.0000 0.000 0.000 0.000 0.9032 -0.4290 0.0116 Bcc 0.0000 0.000 0.000 0.000 0.4277 0.9019 0.0601 Baa 0.0000 0.000 0.000 0.000 0.8775 -0.4794 0.0125 29 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0417 -0.0503 0.9979 Bcc 0.0000 0.000 0.000 0.000 0.4777 0.8762 0.0641 Baa 0.0000 0.000 0.000 0.000 0.6376 0.7676 0.0655 30 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7695 -0.6386 -0.0060 Bcc 0.0000 0.000 0.000 0.000 -0.0372 -0.0542 0.9978 Baa 0.0000 0.000 0.000 0.000 0.7682 -0.6402 -0.0102 31 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0283 -0.0499 0.9984 Bcc 0.0000 0.000 0.000 0.000 0.6396 0.7666 0.0565 Baa 0.0000 0.000 0.000 0.000 -0.0233 0.9981 0.0564 32 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0457 -0.0574 0.9973 Bcc 0.0000 0.000 0.000 0.000 0.9987 0.0207 0.0469 Baa 0.0000 0.000 0.000 0.000 -0.6779 0.7348 -0.0221 33 N(14) Bbb 0.0000 0.000 0.000 0.000 0.7350 0.6781 -0.0003 Bcc 0.0000 0.000 0.000 0.000 -0.0147 0.0165 0.9998 Baa 0.0000 0.000 0.000 0.000 -0.0982 -0.0775 0.9921 34 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9773 -0.1954 0.0815 Bcc 0.0000 0.000 0.000 0.000 0.1875 0.9777 0.0949 Baa 0.0000 0.000 0.000 0.000 0.3162 0.9487 -0.0046 35 O(17) Bbb 0.0000 0.000 0.000 0.000 0.9484 -0.3160 0.0259 Bcc 0.0000 0.000 0.000 0.000 -0.0231 0.0125 0.9997 Baa 0.0000 0.000 0.000 0.000 -0.1912 -0.0092 0.9815 36 Zn(67) Bbb 0.0000 0.000 0.000 0.000 0.5889 0.7989 0.1222 Bcc 0.0000 0.000 0.000 0.000 0.7852 -0.6014 0.1473 Baa 0.0000 0.000 0.000 0.000 0.8377 0.5461 -0.0002 37 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.5445 0.8353 -0.0763 Bcc 0.0000 0.000 0.000 0.000 -0.0415 0.0640 0.9971 Baa 0.0000 0.000 0.000 0.000 0.5579 0.7900 -0.2542 38 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0602 0.2670 0.9618 Bcc 0.0000 0.000 0.000 0.000 0.8277 -0.5519 0.1014 Baa 0.0000 0.000 0.000 0.000 0.6457 0.7415 -0.1822 39 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0008 0.2392 0.9710 Bcc 0.0000 0.000 0.000 0.000 0.7636 -0.6268 0.1551 Baa 0.0000 0.000 0.000 0.000 0.7562 0.6539 -0.0256 40 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0030 0.0355 0.9994 Bcc 0.0000 0.000 0.000 0.000 -0.6543 0.7558 -0.0249 Baa 0.0000 0.000 0.000 0.000 0.1663 -0.6261 0.7618 41 N(14) Bbb 0.0000 0.000 0.000 0.000 0.5987 0.6780 0.4265 Bcc 0.0000 0.000 0.000 0.000 0.7835 -0.3852 -0.4876 Baa 0.0000 0.000 0.000 0.000 0.2432 0.9385 -0.2452 42 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0377 0.2435 0.9692 Bcc 0.0000 0.000 0.000 0.000 0.9692 -0.2449 0.0238 Baa 0.0000 0.000 0.000 0.000 0.2928 0.9558 0.0253 43 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.0650 -0.0065 0.9979 Bcc 0.0000 0.000 0.000 0.000 0.9540 -0.2938 0.0603 Baa 0.0000 0.000 0.000 0.000 0.0618 0.9942 0.0882 44 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1016 -0.0942 0.9904 Bcc 0.0000 0.000 0.000 0.000 0.9929 -0.0522 -0.1069 Baa 0.0000 0.000 0.000 0.000 0.4917 0.4328 0.7556 45 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.4884 -0.5813 0.6508 Bcc 0.0000 0.000 0.000 0.000 0.7209 -0.6890 -0.0744 Baa 0.0000 0.000 0.000 0.000 0.7182 0.6933 0.0593 46 H(1) Bbb 0.0000 0.000 0.000 0.000 0.2477 -0.3344 0.9093 Bcc 0.0000 0.000 0.000 0.000 0.6502 -0.6384 -0.4119 Baa 0.0000 0.000 0.000 0.000 0.5517 0.8305 0.0764 47 H(1) Bbb 0.0000 0.000 0.000 0.000 0.1722 -0.2030 0.9639 Bcc 0.0000 0.000 0.000 0.000 0.8160 -0.5187 -0.2550 Baa 0.0000 0.000 0.000 0.000 0.0185 0.9550 0.2961 48 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.4449 -0.2574 0.8578 Bcc 0.0000 0.000 0.000 0.000 0.8954 -0.1476 0.4201 Baa 0.0000 0.000 0.000 0.000 0.0670 0.9738 -0.2171 49 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.3363 0.2269 0.9140 Bcc 0.0000 0.000 0.000 0.000 0.9394 0.0118 0.3427 Baa 0.0000 0.000 0.000 0.000 0.0562 0.9957 0.0741 50 N(14) Bbb 0.0000 0.000 0.000 0.000 -0.4476 -0.0412 0.8933 Bcc 0.0000 0.000 0.000 0.000 0.8925 -0.0833 0.4433 Baa 0.0000 0.000 0.000 0.000 -0.4177 0.5555 0.7190 51 C(13) Bbb 0.0000 0.000 0.000 0.000 0.4533 0.8132 -0.3650 Bcc 0.0000 0.000 0.000 0.000 0.7874 -0.1735 0.5915 Baa 0.0000 0.000 0.000 0.000 0.1062 0.9895 -0.0981 52 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.3038 0.1262 0.9444 Bcc 0.0000 0.000 0.000 0.000 0.9468 -0.0705 0.3140 Baa 0.0000 0.000 0.000 0.000 0.1286 0.9433 -0.3060 53 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6570 0.3122 0.6863 Bcc 0.0000 0.000 0.000 0.000 0.7429 0.1128 0.6599 Baa 0.0000 0.000 0.000 0.000 -0.0784 0.9855 -0.1504 54 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.6512 0.0636 0.7562 Bcc 0.0000 0.000 0.000 0.000 0.7548 0.1572 0.6368 Baa 0.0000 0.000 0.000 0.000 -0.0237 0.9859 -0.1657 55 H(1) Bbb 0.0000 0.000 0.000 0.000 -0.5863 0.1205 0.8011 Bcc 0.0000 0.000 0.000 0.000 0.8097 0.1161 0.5752 Baa 0.0000 0.000 0.000 0.000 -0.1132 0.9359 -0.3337 56 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7660 -0.1317 -0.6292 Bcc 0.0000 0.000 0.000 0.000 0.6328 0.3268 0.7020 Baa 0.0000 0.000 0.000 0.000 -0.1416 0.9698 -0.1984 57 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7358 -0.0309 -0.6765 Bcc 0.0000 0.000 0.000 0.000 0.6623 0.2418 0.7092 Baa 0.0000 0.000 0.000 0.000 0.2635 0.9370 -0.2294 58 C(13) Bbb 0.0000 0.000 0.000 0.000 0.6353 0.0104 0.7722 Bcc 0.0000 0.000 0.000 0.000 0.7259 -0.3492 -0.5926 Baa 0.0000 0.000 0.000 0.000 0.3113 0.9227 -0.2273 59 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7334 -0.0811 0.6749 Bcc 0.0000 0.000 0.000 0.000 -0.6043 0.3768 0.7020 Baa 0.0000 0.000 0.000 0.000 0.2100 0.8381 -0.5034 60 N(14) Bbb 0.0000 0.000 0.000 0.000 0.6252 0.2808 0.7282 Bcc 0.0000 0.000 0.000 0.000 0.7517 -0.4677 -0.4650 Baa 0.0000 0.000 0.000 0.000 -0.1372 0.9191 -0.3693 61 C(13) Bbb 0.0000 0.000 0.000 0.000 0.6413 0.3665 0.6740 Bcc 0.0000 0.000 0.000 0.000 0.7549 -0.1444 -0.6398 Baa 0.0000 0.000 0.000 0.000 0.3678 0.9117 -0.1828 62 H(1) Bbb 0.0000 0.000 0.000 0.000 0.5104 -0.0336 0.8592 Bcc 0.0000 0.000 0.000 0.000 0.7773 -0.4094 -0.4778 Baa 0.0000 0.000 0.000 0.000 0.0400 0.9986 0.0342 63 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7970 -0.0525 0.6017 Bcc 0.0000 0.000 0.000 0.000 -0.6027 -0.0032 0.7980 Baa 0.0000 0.000 0.000 0.000 0.0719 0.9962 0.0485 64 C(13) Bbb 0.0000 0.000 0.000 0.000 0.7333 -0.0857 0.6745 Bcc 0.0000 0.000 0.000 0.000 -0.6761 0.0129 0.7367 Baa 0.0000 0.000 0.000 0.000 0.1038 0.9858 -0.1322 65 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7135 0.0188 0.7004 Bcc 0.0000 0.000 0.000 0.000 -0.6929 0.1670 0.7014 Baa 0.0000 0.000 0.000 0.000 -0.1757 0.9394 0.2944 66 H(1) Bbb 0.0000 0.000 0.000 0.000 0.7739 -0.0530 0.6311 Bcc 0.0000 0.000 0.000 0.000 -0.6085 -0.3387 0.7177 Baa 0.0000 0.000 0.000 0.000 -0.1174 0.9899 0.0791 67 H(1) Bbb 0.0000 0.000 0.000 0.000 0.8047 0.0482 0.5917 Bcc 0.0000 0.000 0.000 0.000 -0.5819 -0.1331 0.8023 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062853847 0.003782633 -0.003349151 2 6 0.046777629 -0.009018537 0.001193575 3 6 0.026284564 -0.041524447 0.001009442 4 6 -0.037074340 0.027409969 -0.001281396 5 6 0.051534003 0.027448759 0.001994079 6 6 -0.083052660 -0.013758102 -0.002279811 7 1 0.001393851 0.000851825 0.000061870 8 1 -0.000450656 -0.000572809 0.000052193 9 8 -0.003897328 -0.008709465 -0.000117405 10 1 0.003458763 -0.005499176 0.000129501 11 8 0.052144205 0.029971146 0.001450247 12 6 -0.024081900 -0.000436291 -0.000566386 13 6 -0.000769297 0.003559506 -0.000023535 14 6 -0.000050689 -0.001517860 0.000006955 15 6 -0.001001923 0.000260438 -0.000027486 16 6 -0.001901052 0.001487791 -0.000060022 17 6 0.000313198 -0.002179244 0.000014302 18 1 0.000054086 0.000004408 0.000001716 19 6 0.002518002 0.000952266 0.000061125 20 1 -0.000038442 0.000008001 -0.000000525 21 1 0.000065147 -0.000038033 0.000000633 22 1 0.000068163 0.000027301 0.000000570 23 6 0.053394910 -0.015382837 0.002623024 24 6 -0.003909388 0.004179735 0.000053641 25 6 -0.000401856 -0.004960933 0.000020983 26 6 0.004452930 -0.004181360 -0.000003589 27 6 0.003498172 -0.000749326 0.000834731 28 6 -0.006326952 -0.002251360 -0.000396889 29 1 0.000049939 -0.000000675 0.000018418 30 6 -0.000764910 0.005976811 0.000289769 31 1 -0.000177957 -0.000079920 0.000002221 32 1 -0.000279294 0.000145629 0.000010147 33 7 0.016012259 0.014246907 0.000326377 34 8 0.002230591 0.010687438 -0.000061856 35 8 0.000467519 -0.011959784 0.000083204 36 30 -0.017968342 0.012397814 0.000151645 37 7 -0.024144327 -0.018396214 -0.001107634 38 6 0.000895329 0.002681191 -0.000960040 39 1 0.000035572 -0.000630825 -0.000072147 40 1 -0.000086500 -0.000424190 0.000142580 41 7 0.000023629 -0.002201866 0.000579447 42 6 -0.000209314 0.000919510 0.000671354 43 1 0.000022088 -0.000142765 -0.000160834 44 1 -0.000050714 -0.000382114 -0.000101216 45 6 0.000197095 -0.000142007 -0.000589409 46 1 0.000188224 0.000054439 -0.000354774 47 1 0.000013780 -0.000108260 0.000154818 48 6 -0.000539365 0.000576884 0.001119649 49 6 0.000581209 -0.000245828 -0.000533749 50 7 0.002189985 -0.000387435 0.000559831 51 6 -0.000525778 0.000148343 0.000349586 52 1 0.000080980 0.000101952 0.000061265 53 6 -0.001269980 -0.000456857 -0.000387673 54 6 0.001223039 0.000348158 -0.000042660 55 1 0.000087630 0.000005745 0.000002797 56 1 -0.000277496 -0.000851322 -0.001482667 57 1 -0.000040746 -0.000008046 -0.000055709 58 6 -0.000955671 0.001169252 -0.001312178 59 6 0.000807993 -0.000479940 0.000521443 60 7 0.002512533 -0.000833746 -0.001176783 61 6 -0.000653910 0.000276175 -0.000180969 62 1 0.000072546 0.000051042 -0.000138501 63 6 -0.001235518 -0.000090659 0.001154405 64 6 0.001274380 -0.000151405 -0.000437529 65 1 0.000085492 -0.000024886 -0.000024694 66 1 -0.000004480 -0.000939080 0.001507488 67 1 -0.000014801 -0.000013463 0.000072181 ------------------------------------------------------------------- Cartesian Forces: Max 0.083052660 RMS 0.012444196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045270492 RMS 0.005409175 Search for a local minimum. Step number 1 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01078 0.01159 0.01525 0.01541 Eigenvalues --- 0.01602 0.01609 0.01653 0.01706 0.01773 Eigenvalues --- 0.01802 0.01855 0.01967 0.02025 0.02052 Eigenvalues --- 0.02058 0.02060 0.02071 0.02113 0.02119 Eigenvalues --- 0.02126 0.02133 0.02140 0.02147 0.02147 Eigenvalues --- 0.02155 0.02162 0.02169 0.02172 0.02177 Eigenvalues --- 0.02208 0.02223 0.02226 0.02227 0.02237 Eigenvalues --- 0.02238 0.02239 0.02240 0.02245 0.02254 Eigenvalues --- 0.02258 0.02259 0.02263 0.02268 0.02279 Eigenvalues --- 0.02299 0.02331 0.02344 0.02348 0.02391 Eigenvalues --- 0.02393 0.02393 0.02556 0.02923 0.03205 Eigenvalues --- 0.03288 0.04693 0.04974 0.05036 0.06492 Eigenvalues --- 0.06584 0.07081 0.07382 0.07870 0.08793 Eigenvalues --- 0.09763 0.09960 0.10054 0.10318 0.11435 Eigenvalues --- 0.12587 0.12978 0.14070 0.14919 0.15042 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16459 0.17548 0.17657 Eigenvalues --- 0.19069 0.20328 0.21289 0.22000 0.22000 Eigenvalues --- 0.22000 0.22119 0.22194 0.22603 0.22628 Eigenvalues --- 0.22674 0.23149 0.23459 0.23593 0.23767 Eigenvalues --- 0.23945 0.24564 0.24566 0.24574 0.24620 Eigenvalues --- 0.24740 0.24969 0.24986 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29581 0.30083 0.30601 Eigenvalues --- 0.33213 0.33581 0.33662 0.33781 0.34089 Eigenvalues --- 0.34191 0.34201 0.34327 0.34659 0.35282 Eigenvalues --- 0.35283 0.35307 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35450 0.35460 0.35475 0.35476 Eigenvalues --- 0.35479 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35611 0.35617 0.37092 0.37378 0.37730 Eigenvalues --- 0.38768 0.39773 0.41076 0.41666 0.42920 Eigenvalues --- 0.43045 0.43212 0.43289 0.43558 0.43853 Eigenvalues --- 0.43999 0.44153 0.44573 0.44591 0.45111 Eigenvalues --- 0.45858 0.46616 0.46781 0.47492 0.47516 Eigenvalues --- 0.47576 0.47603 0.48042 0.48047 0.48069 Eigenvalues --- 0.48272 0.48915 0.48970 0.49101 0.51673 Eigenvalues --- 0.52532 0.53360 0.53878 0.55305 0.55385 Eigenvalues --- 0.55921 0.56286 0.59760 0.802231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.89037160D-02 EMin= 1.03380741D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03703995 RMS(Int)= 0.00035265 Iteration 2 RMS(Cart)= 0.00118184 RMS(Int)= 0.00006123 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006123 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59845 0.04471 0.00000 0.08475 0.08501 2.68346 R2 2.74795 -0.00264 0.00000 -0.01145 -0.01141 2.73654 R3 2.52049 -0.04527 0.00000 -0.07814 -0.07815 2.44233 R4 2.68031 -0.01820 0.00000 -0.04111 -0.04091 2.63940 R5 2.04950 -0.00051 0.00000 -0.00134 -0.00134 2.04816 R6 2.73738 0.02742 0.00000 0.06475 0.06465 2.80203 R7 2.64997 -0.00859 0.00000 -0.01766 -0.01772 2.63225 R8 2.71305 -0.00910 0.00000 -0.02139 -0.02165 2.69140 R9 2.37711 -0.00770 0.00000 -0.00928 -0.00926 2.36785 R10 2.60784 0.04325 0.00000 0.08426 0.08405 2.69189 R11 2.04694 -0.00046 0.00000 -0.00120 -0.00120 2.04574 R12 2.73993 -0.03173 0.00000 -0.07737 -0.07737 2.66256 R13 3.57869 0.00433 0.00000 0.00000 0.00000 3.57869 R14 1.93725 -0.00333 0.00000 -0.00730 -0.00726 1.92999 R15 3.56744 0.01483 0.00000 0.06557 0.06557 3.63300 R16 2.53066 0.01615 0.00000 0.02837 0.02832 2.55898 R17 2.54366 0.00899 0.00000 0.01660 0.01659 2.56025 R18 2.62457 0.00460 0.00000 0.00704 0.00706 2.63163 R19 2.61897 0.00012 0.00000 0.00024 0.00024 2.61921 R20 2.62697 -0.00199 0.00000 -0.00427 -0.00428 2.62270 R21 2.60294 -0.00078 0.00000 -0.00154 -0.00154 2.60140 R22 2.61019 0.00220 0.00000 0.00340 0.00342 2.61361 R23 2.63012 0.00120 0.00000 0.00247 0.00247 2.63259 R24 2.04804 0.00002 0.00000 0.00006 0.00006 2.04810 R25 2.63315 0.00167 0.00000 0.00335 0.00335 2.63650 R26 2.04707 0.00001 0.00000 0.00002 0.00002 2.04709 R27 2.64218 -0.00175 0.00000 -0.00354 -0.00354 2.63865 R28 2.04935 0.00006 0.00000 0.00015 0.00015 2.04950 R29 2.04909 0.00002 0.00000 0.00006 0.00006 2.04915 R30 2.55544 0.00970 0.00000 0.01840 0.01843 2.57387 R31 2.48042 0.01915 0.00000 0.03583 0.03586 2.51628 R32 2.61991 0.00404 0.00000 0.00438 0.00435 2.62425 R33 2.61038 -0.00225 0.00000 -0.00454 -0.00455 2.60583 R34 2.59063 0.00700 0.00000 0.00959 0.00959 2.60021 R35 2.63595 -0.00150 0.00000 -0.00358 -0.00360 2.63234 R36 2.62205 -0.00346 0.00000 -0.00493 -0.00495 2.61711 R37 2.62734 0.00457 0.00000 0.00860 0.00861 2.63595 R38 2.04684 0.00002 0.00000 0.00006 0.00006 2.04690 R39 2.63018 0.00356 0.00000 0.00736 0.00736 2.63753 R40 2.85000 0.00024 0.00000 -0.00202 -0.00204 2.84796 R41 2.65014 -0.00407 0.00000 -0.00875 -0.00874 2.64140 R42 2.04904 0.00004 0.00000 0.00011 0.00011 2.04915 R43 2.05220 0.00027 0.00000 0.00070 0.00070 2.05290 R44 3.74589 -0.01339 0.00000 -0.05436 -0.05432 3.69158 R45 3.83055 0.00087 0.00000 0.00564 0.00564 3.83620 R46 3.86562 0.00056 0.00000 0.00239 0.00239 3.86801 R47 2.07180 0.00024 0.00000 0.00064 0.00064 2.07244 R48 2.08042 0.00008 0.00000 0.00023 0.00023 2.08066 R49 2.78565 0.00164 0.00000 0.00295 0.00293 2.78858 R50 2.76890 -0.00072 0.00000 -0.00254 -0.00255 2.76634 R51 2.76079 -0.00164 0.00000 -0.00307 -0.00307 2.75772 R52 2.07701 0.00002 0.00000 0.00004 0.00004 2.07706 R53 2.07009 0.00017 0.00000 0.00046 0.00046 2.07055 R54 2.86069 -0.00085 0.00000 -0.00121 -0.00121 2.85949 R55 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R56 2.07904 0.00006 0.00000 0.00015 0.00015 2.07920 R57 2.86310 -0.00056 0.00000 -0.00180 -0.00179 2.86131 R58 2.61928 0.00020 0.00000 0.00035 0.00035 2.61963 R59 2.53276 0.00027 0.00000 0.00116 0.00117 2.53394 R60 2.62839 -0.00060 0.00000 -0.00124 -0.00124 2.62715 R61 2.04959 -0.00010 0.00000 -0.00026 -0.00026 2.04933 R62 2.52933 0.00154 0.00000 0.00259 0.00259 2.53192 R63 2.62430 -0.00023 0.00000 -0.00046 -0.00046 2.62384 R64 2.05047 -0.00004 0.00000 -0.00010 -0.00010 2.05038 R65 2.61851 -0.00070 0.00000 -0.00134 -0.00134 2.61717 R66 2.05179 -0.00064 0.00000 -0.00167 -0.00167 2.05011 R67 2.04747 0.00002 0.00000 0.00004 0.00004 2.04751 R68 2.62267 0.00033 0.00000 0.00065 0.00065 2.62332 R69 2.53193 0.00054 0.00000 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2.83632 -0.00040 0.00000 -0.00310 -0.00309 2.83323 D156 1.66011 -0.00006 0.00000 -0.00110 -0.00110 1.65901 D157 -1.42262 -0.00051 0.00000 -0.00386 -0.00385 -1.42648 D158 -2.69830 -0.00005 0.00000 0.00205 0.00205 -2.69624 D159 0.49007 0.00046 0.00000 0.00237 0.00236 0.49243 D160 1.51827 0.00013 0.00000 0.00399 0.00399 1.52226 D161 -1.57655 0.00064 0.00000 0.00430 0.00430 -1.57226 D162 -0.50736 0.00005 0.00000 0.00251 0.00251 -0.50486 D163 2.68100 0.00056 0.00000 0.00283 0.00282 2.68382 D164 -3.06657 -0.00053 0.00000 -0.00324 -0.00322 -3.06979 D165 0.07168 -0.00039 0.00000 -0.00206 -0.00205 0.06963 D166 0.01314 -0.00004 0.00000 -0.00028 -0.00027 0.01287 D167 -3.13180 0.00010 0.00000 0.00090 0.00090 -3.13090 D168 -0.15443 0.00039 0.00000 -0.00002 -0.00002 -0.15445 D169 3.06745 0.00065 0.00000 0.00367 0.00365 3.07109 D170 3.04504 -0.00003 0.00000 -0.00266 -0.00265 3.04239 D171 -0.01627 0.00023 0.00000 0.00103 0.00101 -0.01525 D172 -0.00067 -0.00012 0.00000 -0.00063 -0.00062 -0.00129 D173 -3.14042 0.00003 0.00000 0.00046 0.00045 -3.13997 D174 -3.13888 -0.00026 0.00000 -0.00182 -0.00181 -3.14069 D175 0.00455 -0.00011 0.00000 -0.00074 -0.00073 0.00382 D176 -3.05484 0.00021 0.00000 0.00363 0.00365 -3.05119 D177 0.09139 0.00019 0.00000 0.00171 0.00172 0.09311 D178 0.00678 -0.00024 0.00000 -0.00080 -0.00079 0.00600 D179 -3.13017 -0.00026 0.00000 -0.00272 -0.00272 -3.13289 D180 -0.00830 0.00010 0.00000 0.00084 0.00083 -0.00747 D181 3.13964 0.00015 0.00000 0.00141 0.00140 3.14104 D182 3.13145 -0.00005 0.00000 -0.00025 -0.00025 3.13120 D183 -0.00380 -0.00001 0.00000 0.00032 0.00032 -0.00348 D184 0.00552 0.00007 0.00000 -0.00014 -0.00014 0.00537 D185 3.14085 0.00003 0.00000 -0.00070 -0.00070 3.14015 D186 -3.14108 0.00010 0.00000 0.00198 0.00198 -3.13910 D187 -0.00574 0.00006 0.00000 0.00142 0.00141 -0.00433 D188 -3.07474 0.00053 0.00000 -0.00062 -0.00064 -3.07538 D189 0.06077 0.00041 0.00000 -0.00035 -0.00036 0.06041 D190 0.01817 0.00001 0.00000 -0.00092 -0.00092 0.01725 D191 -3.12951 -0.00010 0.00000 -0.00065 -0.00065 -3.13015 D192 -0.07096 -0.00030 0.00000 0.00372 0.00371 -0.06725 D193 3.07225 -0.00066 0.00000 0.00143 0.00145 3.07369 D194 3.11705 0.00021 0.00000 0.00406 0.00404 3.12109 D195 -0.02293 -0.00015 0.00000 0.00177 0.00178 -0.02115 D196 -0.00344 0.00011 0.00000 -0.00018 -0.00018 -0.00363 D197 3.13857 -0.00001 0.00000 0.00033 0.00033 3.13890 D198 -3.13889 0.00022 0.00000 -0.00045 -0.00046 -3.13934 D199 0.00313 0.00011 0.00000 0.00006 0.00005 0.00318 D200 -3.12708 -0.00015 0.00000 -0.00362 -0.00363 -3.13071 D201 0.02127 -0.00032 0.00000 -0.00476 -0.00477 0.01651 D202 0.01295 0.00019 0.00000 -0.00143 -0.00143 0.01152 D203 -3.12188 0.00002 0.00000 -0.00256 -0.00257 -3.12445 D204 -0.00608 -0.00007 0.00000 0.00049 0.00049 -0.00559 D205 3.13694 -0.00006 0.00000 0.00077 0.00077 3.13771 D206 3.13509 0.00004 0.00000 -0.00002 -0.00002 3.13507 D207 -0.00508 0.00005 0.00000 0.00026 0.00025 -0.00482 D208 0.00160 -0.00009 0.00000 0.00029 0.00029 0.00189 D209 -3.14140 -0.00010 0.00000 0.00002 0.00002 -3.14138 D210 3.13590 0.00012 0.00000 0.00159 0.00158 3.13748 D211 -0.00709 0.00011 0.00000 0.00131 0.00130 -0.00579 Item Value Threshold Converged? Maximum Force 0.045272 0.000450 NO RMS Force 0.005411 0.000300 NO Maximum Displacement 0.168472 0.001800 NO RMS Displacement 0.037456 0.001200 NO Predicted change in Energy=-1.556340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122433 0.166873 -0.195597 2 6 0 2.484568 -0.232197 -0.153078 3 6 0 3.533065 0.690247 -0.129657 4 6 0 3.220912 2.139699 -0.145892 5 6 0 1.849753 2.522182 -0.191158 6 6 0 0.786065 1.575156 -0.220798 7 1 0 2.710822 -1.292057 -0.138374 8 1 0 1.645608 3.585186 -0.207851 9 8 0 4.138216 2.992931 -0.121752 10 1 0 5.809484 2.103663 -0.072804 11 8 0 0.245538 -0.782461 -0.209316 12 6 0 4.866248 0.288611 -0.090190 13 6 0 7.096941 0.304329 -0.028857 14 6 0 6.637867 -1.010411 -0.035546 15 6 0 8.453690 0.585418 0.006989 16 6 0 7.477766 -2.100751 -0.007924 17 6 0 9.317834 -0.506916 0.035411 18 1 0 8.824588 1.603772 0.012355 19 6 0 8.844000 -1.820354 0.028164 20 1 0 7.094400 -3.113901 -0.014456 21 1 0 10.387693 -0.331278 0.063668 22 1 0 9.552241 -2.641165 0.050775 23 6 0 -0.549737 2.019670 -0.277544 24 6 0 -2.186616 3.474656 -0.306576 25 6 0 -2.722807 2.195270 -0.370976 26 6 0 -2.956595 4.618577 -0.298143 27 6 0 -4.098026 1.988234 -0.450296 28 6 0 -4.336034 4.419215 -0.353890 29 1 0 -2.515798 5.606784 -0.249081 30 6 0 -4.889358 3.137707 -0.426893 31 1 0 -4.998041 5.277994 -0.344561 32 1 0 -5.969663 3.037775 -0.482585 33 7 0 5.955366 1.092873 -0.063378 34 8 0 -0.816698 3.355142 -0.258167 35 8 0 5.255319 -1.009034 -0.073179 36 30 0 -1.664730 -0.632544 -0.053061 37 7 0 -1.667352 1.298977 -0.345251 38 6 0 -4.683781 0.616249 -0.664378 39 1 0 -4.541660 0.325901 -1.712341 40 1 0 -5.770699 0.648162 -0.491548 41 7 0 -4.064270 -0.449336 0.146973 42 6 0 -4.477165 -1.772574 -0.323686 43 1 0 -5.546454 -1.802456 -0.576314 44 1 0 -4.326452 -2.489073 0.491452 45 6 0 -4.291367 -0.274914 1.577927 46 1 0 -4.194041 0.793697 1.797918 47 1 0 -5.308380 -0.568433 1.878108 48 6 0 -3.648468 -2.239154 -1.500658 49 6 0 -4.171948 -3.016520 -2.522104 50 7 0 -2.348021 -1.913531 -1.471934 51 6 0 -3.323455 -3.475605 -3.523119 52 1 0 -5.228718 -3.259849 -2.531199 53 6 0 -1.525505 -2.355543 -2.432795 54 6 0 -1.975709 -3.144832 -3.477979 55 1 0 -3.714083 -4.084085 -4.332077 56 1 0 -0.487093 -2.056846 -2.335696 57 1 0 -1.284196 -3.484588 -4.239778 58 6 0 -3.273390 -1.024674 2.411113 59 6 0 -3.553602 -1.444042 3.704449 60 7 0 -2.064514 -1.219881 1.866535 61 6 0 -2.554199 -2.057288 4.448622 62 1 0 -4.542120 -1.285330 4.121544 63 6 0 -1.095050 -1.807910 2.583436 64 6 0 -1.299187 -2.241142 3.881509 65 1 0 -2.754614 -2.389186 5.462009 66 1 0 -0.139813 -1.916119 2.080153 67 1 0 -0.493421 -2.712169 4.431871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245570 0.0423309 0.0386830 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5724.8650702772 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003283 -0.000196 -0.004083 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82853843 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23877108D+02 **** Warning!!: The largest beta MO coefficient is 0.23877108D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 70 NMult 66 NNew 4 Iteration 13 Dimension 74 NMult 70 NNew 4 Iteration 14 Dimension 78 NMult 74 NNew 4 Iteration 15 Dimension 82 NMult 78 NNew 4 Iteration 16 Dimension 86 NMult 82 NNew 4 Iteration 17 Dimension 88 NMult 86 NNew 2 Iteration 18 Dimension 90 NMult 88 NNew 2 Iteration 19 Dimension 92 NMult 90 NNew 2 Iteration 20 Dimension 94 NMult 92 NNew 2 Iteration 21 Dimension 96 NMult 94 NNew 2 Iteration 22 Dimension 98 NMult 96 NNew 2 Iteration 23 Dimension 100 NMult 98 NNew 2 Iteration 24 Dimension 102 NMult 100 NNew 2 Iteration 25 Dimension 104 NMult 102 NNew 2 Iteration 26 Dimension 106 NMult 104 NNew 2 Iteration 27 Dimension 108 NMult 106 NNew 2 Iteration 28 Dimension 110 NMult 108 NNew 2 Iteration 29 Dimension 112 NMult 110 NNew 2 Iteration 30 Dimension 114 NMult 112 NNew 2 Iteration 31 Dimension 116 NMult 114 NNew 2 Iteration 32 Dimension 118 NMult 116 NNew 2 Iteration 33 Dimension 120 NMult 118 NNew 2 Iteration 34 Dimension 122 NMult 120 NNew 2 Iteration 35 Dimension 124 NMult 122 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.218 Y2= 0.218 X2-Y2-1= 1.02D-14 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.037 Y2= 0.037 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.059 Y2= 0.059 X2-Y2-1= 5.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0001 0.0000 0.0000 0.0000 0.0000 2 1.7110 -1.2681 0.0585 4.5390 0.1971 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0004 -0.0001 0.0002 0.0000 0.0000 2 -0.1063 0.0931 -0.0043 0.0200 0.2045 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0004 0.0001 -0.0018 2 0.0443 0.0642 0.5613 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0027 0.0001 0.0020 0.0012 -0.0017 0.0005 2 -1.1836 0.4541 0.0256 0.2718 0.0209 -0.0417 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0053 0.0121 -0.0100 0.0025 90.00 2 2.6424 -8.2138 -6.6016 -4.0577 90.80 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 -53.5932 57.5840 -23.2040 -6.4044 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1818 -0.1180 -0.0002 0.3001 0.2001 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.5480 eV -2262.56 nm f=-0.0000 =2.000 159A ->160A 0.72982 159A ->165A -0.14214 159B ->160B -0.72980 159B ->165B 0.14209 159A <-160A 0.28673 159B <-160B -0.28676 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84867640 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.7723 eV 699.55 nm f=0.1971 =0.000 159A ->160A 0.70766 159B ->160B 0.70766 159A <-160A -0.10546 159B <-160B -0.10546 Excited State 3: 3.000-A 2.4701 eV 501.93 nm f=0.0000 =2.000 151A ->160A -0.14081 156A ->160A 0.17308 156A ->165A 0.10910 157A ->160A 0.54239 159A ->160A -0.11995 159A ->165A -0.10662 159A ->174A -0.23963 151B ->160B 0.14081 156B ->160B -0.17308 156B ->165B -0.10910 157B ->160B -0.54239 159B ->160B 0.11995 159B ->165B 0.10662 159B ->174B 0.23963 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.13D-03 Max=5.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=1.55D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.59D-04 Max=5.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=1.70D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-04 Max=2.79D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.84D-05 Max=3.22D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.53D-05 Max=5.22D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.36D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.41D-05 Max=1.32D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.32D-06 Max=9.13D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.37D-06 Max=7.26D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.96D-06 Max=7.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.37D-06 Max=7.07D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.12D-06 Max=2.43D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.24D-06 Max=1.08D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.60D-07 Max=5.61D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.52D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.62D-07 Max=1.23D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.28D-08 Max=7.16D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.45D-08 Max=3.34D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.13D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.94D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.72D-09 Max=5.20D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.55D-09 Max=4.28D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.73D-09 Max=2.13D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.55D-09 Max=1.61D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.74D-10 Max=1.05D-07 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.84D-10 Max=4.81D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.25D-10 Max=2.44D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.86D-10 Max=1.64D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.05D-10 Max=7.55D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=6.82D-11 Max=3.79D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.47D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.67D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=8.73D-12 Max=4.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016762447 -0.007364082 -0.001298432 2 6 0.009666811 -0.002522378 -0.000044838 3 6 0.015266363 -0.010753902 0.000462386 4 6 0.004041385 0.007226047 0.000040765 5 6 0.010629002 0.007636659 0.000781006 6 6 -0.027143887 -0.000650711 -0.000744436 7 1 -0.003265187 0.000029810 -0.000117565 8 1 -0.000305166 0.000055831 0.000059087 9 8 -0.012414153 -0.003150077 -0.000388857 10 1 0.004348394 -0.004985781 0.000104621 11 8 0.018905889 0.010468637 0.001135068 12 6 -0.012890577 0.006712348 -0.000327051 13 6 -0.000155237 0.000319418 0.000002139 14 6 0.002354558 -0.000451062 0.000068600 15 6 -0.001643830 -0.000293743 -0.000048386 16 6 -0.001254120 0.001277239 -0.000034857 17 6 0.000174113 -0.001713378 -0.000000476 18 1 -0.000015368 0.000044370 -0.000001530 19 6 0.001525889 0.000695527 0.000045078 20 1 -0.000046228 -0.000092804 -0.000002231 21 1 0.000028071 0.000090027 -0.000000250 22 1 -0.000089194 -0.000050609 -0.000004492 23 6 0.022498007 -0.004735912 0.000991672 24 6 -0.002651798 0.002932820 0.000123376 25 6 0.001334929 -0.001397923 0.000166870 26 6 0.002626808 -0.002210110 0.000016461 27 6 0.002189923 -0.000396109 0.000456889 28 6 -0.002669235 -0.001345874 -0.000193487 29 1 -0.000020315 0.000170769 0.000015683 30 6 -0.000180988 0.002927181 0.000101777 31 1 0.000278045 0.000086166 0.000032030 32 1 0.000030351 -0.000289322 0.000010098 33 7 0.005434134 0.004362145 0.000163786 34 8 -0.000227977 0.004615550 -0.000163184 35 8 -0.000318036 -0.002165482 -0.000007402 36 30 -0.014678915 0.007276767 0.000083580 37 7 -0.009060045 -0.009758579 -0.000926222 38 6 0.000070002 0.001415085 -0.000922859 39 1 0.000054990 -0.000232920 0.000028134 40 1 -0.000009764 -0.000404067 0.000020602 41 7 -0.000138951 -0.001508578 0.000538237 42 6 -0.000143100 0.000550825 0.000201451 43 1 0.000003820 -0.000029990 -0.000069880 44 1 -0.000042332 -0.000103604 -0.000019234 45 6 0.000007400 0.000020447 0.000069071 46 1 0.000072791 0.000014697 -0.000074621 47 1 0.000034422 0.000001877 0.000133008 48 6 -0.000135124 0.000307962 0.000635733 49 6 0.000282273 -0.000162240 -0.000351117 50 7 0.003083665 -0.000931481 -0.000179552 51 6 -0.000601421 -0.000050478 0.000037108 52 1 -0.000020816 0.000049894 0.000064038 53 6 -0.001406907 -0.000202596 -0.000018791 54 6 0.000736669 0.000278151 -0.000023155 55 1 -0.000002214 -0.000021842 0.000011344 56 1 0.000117577 -0.000298740 -0.000584975 57 1 0.000019693 0.000046925 0.000040395 58 6 -0.000492934 0.000985518 -0.000777138 59 6 0.000371316 -0.000273326 0.000334136 60 7 0.003781950 -0.001818287 -0.000498794 61 6 -0.000647377 0.000135316 0.000122131 62 1 -0.000034319 0.000048130 -0.000072151 63 6 -0.001430780 0.000054027 0.000717074 64 6 0.000760889 -0.000004230 -0.000319063 65 1 -0.000008360 0.000005653 0.000004663 66 1 0.000161048 -0.000508427 0.000456945 67 1 0.000015930 0.000036823 -0.000060017 ------------------------------------------------------------------- Cartesian Forces: Max 0.027143887 RMS 0.004365118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013771050 RMS 0.001781341 Search for a local minimum. Step number 2 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.92D-02 DEPred=-1.56D-02 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3237D-01 Trust test= 2.52D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01036 0.01080 0.01159 0.01528 0.01545 Eigenvalues --- 0.01598 0.01609 0.01653 0.01695 0.01770 Eigenvalues --- 0.01803 0.01856 0.01962 0.02024 0.02049 Eigenvalues --- 0.02058 0.02064 0.02069 0.02113 0.02118 Eigenvalues --- 0.02121 0.02133 0.02140 0.02147 0.02147 Eigenvalues --- 0.02155 0.02162 0.02168 0.02172 0.02174 Eigenvalues --- 0.02208 0.02223 0.02226 0.02227 0.02237 Eigenvalues --- 0.02238 0.02239 0.02240 0.02245 0.02254 Eigenvalues --- 0.02257 0.02259 0.02263 0.02268 0.02279 Eigenvalues --- 0.02299 0.02333 0.02344 0.02348 0.02392 Eigenvalues --- 0.02393 0.02394 0.02562 0.02925 0.03208 Eigenvalues --- 0.03287 0.04695 0.04974 0.05047 0.06487 Eigenvalues --- 0.06587 0.07075 0.07261 0.07857 0.08793 Eigenvalues --- 0.09781 0.09933 0.10066 0.10303 0.11424 Eigenvalues --- 0.12605 0.12974 0.14066 0.14918 0.15069 Eigenvalues --- 0.15729 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16454 0.17190 0.17565 Eigenvalues --- 0.18353 0.20387 0.21163 0.21998 0.22000 Eigenvalues --- 0.22000 0.22111 0.22191 0.22533 0.22612 Eigenvalues --- 0.22653 0.23069 0.23433 0.23588 0.23681 Eigenvalues --- 0.23793 0.24017 0.24559 0.24568 0.24591 Eigenvalues --- 0.24653 0.24742 0.24970 0.24990 0.25000 Eigenvalues --- 0.25000 0.26813 0.29577 0.30073 0.30597 Eigenvalues --- 0.33190 0.33581 0.33662 0.33711 0.33781 Eigenvalues --- 0.34089 0.34191 0.34201 0.34569 0.35262 Eigenvalues --- 0.35282 0.35285 0.35309 0.35389 0.35389 Eigenvalues --- 0.35428 0.35444 0.35456 0.35460 0.35476 Eigenvalues --- 0.35479 0.35542 0.35577 0.35578 0.35602 Eigenvalues --- 0.35612 0.35617 0.35684 0.37149 0.37632 Eigenvalues --- 0.38840 0.39786 0.40914 0.42636 0.42972 Eigenvalues --- 0.43074 0.43214 0.43289 0.43303 0.43559 Eigenvalues --- 0.43917 0.43998 0.44169 0.44637 0.44994 Eigenvalues --- 0.45838 0.46566 0.46774 0.47105 0.47496 Eigenvalues --- 0.47519 0.47598 0.47999 0.48047 0.48068 Eigenvalues --- 0.48154 0.48414 0.48921 0.49098 0.51665 Eigenvalues --- 0.52117 0.53222 0.53848 0.54158 0.55374 Eigenvalues --- 0.55920 0.56286 0.59798 0.802951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76903365D-03 EMin= 1.03574354D-02 Quartic linear search produced a step of 0.04994. Iteration 1 RMS(Cart)= 0.02257843 RMS(Int)= 0.00007591 Iteration 2 RMS(Cart)= 0.00023939 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001707 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68346 0.01113 0.00425 0.01025 0.01452 2.69798 R2 2.73654 0.00132 -0.00057 0.00471 0.00415 2.74069 R3 2.44233 -0.01364 -0.00390 -0.01523 -0.01913 2.42320 R4 2.63940 0.00310 -0.00204 0.01510 0.01307 2.65246 R5 2.04816 -0.00068 -0.00007 -0.00171 -0.00177 2.04639 R6 2.80203 0.00495 0.00323 -0.00052 0.00270 2.80473 R7 2.63225 -0.00853 -0.00089 -0.01711 -0.01799 2.61426 R8 2.69140 0.00069 -0.00108 0.00589 0.00479 2.69619 R9 2.36785 -0.00963 -0.00046 -0.01164 -0.01210 2.35574 R10 2.69189 0.01111 0.00420 0.01041 0.01460 2.70649 R11 2.04574 0.00011 -0.00006 0.00059 0.00053 2.04627 R12 2.66256 -0.01377 -0.00386 -0.02169 -0.02556 2.63700 R13 3.57869 0.00509 0.00000 0.00000 0.00000 3.57869 R14 1.92999 -0.00252 -0.00036 -0.00445 -0.00481 1.92518 R15 3.63300 0.00913 0.00327 0.02109 0.02437 3.65737 R16 2.55898 0.00481 0.00141 0.00506 0.00647 2.56545 R17 2.56025 0.00210 0.00083 0.00187 0.00271 2.56295 R18 2.63163 -0.00018 0.00035 -0.00205 -0.00170 2.62993 R19 2.61921 -0.00088 0.00001 -0.00206 -0.00205 2.61716 R20 2.62270 -0.00005 -0.00021 0.00049 0.00028 2.62297 R21 2.60140 -0.00091 -0.00008 -0.00177 -0.00184 2.59956 R22 2.61361 0.00124 0.00017 0.00204 0.00221 2.61582 R23 2.63259 0.00096 0.00012 0.00181 0.00193 2.63453 R24 2.04810 0.00004 0.00000 0.00009 0.00009 2.04819 R25 2.63650 0.00063 0.00017 0.00094 0.00111 2.63761 R26 2.04709 0.00010 0.00000 0.00030 0.00030 2.04739 R27 2.63865 -0.00130 -0.00018 -0.00216 -0.00233 2.63632 R28 2.04950 0.00004 0.00001 0.00009 0.00010 2.04959 R29 2.04915 -0.00002 0.00000 -0.00007 -0.00007 2.04909 R30 2.57387 0.00437 0.00092 0.00619 0.00711 2.58098 R31 2.51628 0.00802 0.00179 0.01065 0.01244 2.52872 R32 2.62425 0.00163 0.00022 0.00189 0.00210 2.62636 R33 2.60583 -0.00203 -0.00023 -0.00375 -0.00397 2.60186 R34 2.60021 0.00158 0.00048 0.00087 0.00135 2.60156 R35 2.63234 -0.00114 -0.00018 -0.00198 -0.00217 2.63017 R36 2.61711 -0.00145 -0.00025 -0.00212 -0.00237 2.61474 R37 2.63595 0.00148 0.00043 0.00162 0.00205 2.63800 R38 2.04690 0.00015 0.00000 0.00042 0.00042 2.04732 R39 2.63753 0.00144 0.00037 0.00212 0.00249 2.64003 R40 2.84796 0.00037 -0.00010 0.00149 0.00138 2.84934 R41 2.64140 -0.00180 -0.00044 -0.00273 -0.00316 2.63824 R42 2.04915 -0.00010 0.00001 -0.00031 -0.00031 2.04884 R43 2.05290 -0.00001 0.00003 -0.00018 -0.00015 2.05275 R44 3.69158 -0.00574 -0.00271 -0.00490 -0.00760 3.68397 R45 3.83620 0.00046 0.00028 -0.00240 -0.00212 3.83408 R46 3.86801 0.00035 0.00012 0.00049 0.00061 3.86861 R47 2.07244 0.00004 0.00003 -0.00002 0.00001 2.07245 R48 2.08066 0.00000 0.00001 -0.00006 -0.00005 2.08060 R49 2.78858 0.00103 0.00015 0.00230 0.00245 2.79103 R50 2.76634 -0.00051 -0.00013 -0.00021 -0.00033 2.76601 R51 2.75772 -0.00048 -0.00015 -0.00016 -0.00032 2.75741 R52 2.07706 0.00001 0.00000 0.00003 0.00003 2.07709 R53 2.07055 0.00005 0.00002 0.00004 0.00006 2.07061 R54 2.85949 -0.00031 -0.00006 0.00000 -0.00006 2.85943 R55 2.06992 0.00001 0.00000 0.00002 0.00002 2.06994 R56 2.07920 0.00000 0.00001 -0.00003 -0.00002 2.07918 R57 2.86131 -0.00031 -0.00009 -0.00004 -0.00013 2.86117 R58 2.61963 0.00021 0.00002 0.00040 0.00042 2.62005 R59 2.53394 0.00024 0.00006 -0.00004 0.00002 2.53396 R60 2.62715 -0.00036 -0.00006 -0.00048 -0.00054 2.62661 R61 2.04933 0.00001 -0.00001 0.00008 0.00007 2.04940 R62 2.53192 0.00014 0.00013 -0.00019 -0.00006 2.53186 R63 2.62384 0.00021 -0.00002 0.00066 0.00064 2.62448 R64 2.05038 0.00000 0.00000 0.00004 0.00003 2.05041 R65 2.61717 -0.00025 -0.00007 -0.00034 -0.00041 2.61676 R66 2.05011 -0.00002 -0.00008 0.00032 0.00024 2.05035 R67 2.04751 -0.00003 0.00000 -0.00010 -0.00010 2.04741 R68 2.62332 0.00022 0.00003 0.00046 0.00049 2.62381 R69 2.53255 0.00068 0.00003 0.00135 0.00138 2.53393 R70 2.62439 -0.00042 -0.00006 -0.00071 -0.00078 2.62361 R71 2.04957 0.00001 -0.00001 0.00010 0.00008 2.04965 R72 2.53504 0.00021 0.00015 -0.00002 0.00013 2.53517 R73 2.62561 0.00027 -0.00002 0.00059 0.00057 2.62619 R74 2.05040 0.00000 0.00000 0.00003 0.00003 2.05042 R75 2.61463 -0.00027 -0.00006 -0.00044 -0.00050 2.61413 R76 2.05058 -0.00002 -0.00008 0.00031 0.00023 2.05081 R77 2.04756 -0.00004 0.00000 -0.00012 -0.00012 2.04744 A1 2.09051 0.00218 0.00336 -0.01172 -0.00836 2.08215 A2 2.03166 -0.00183 -0.00307 0.01392 0.01079 2.04244 A3 2.16102 -0.00035 -0.00029 -0.00220 -0.00258 2.15844 A4 2.13529 0.00126 -0.00039 0.00812 0.00776 2.14305 A5 2.06628 -0.00390 0.00062 -0.02967 -0.02908 2.03721 A6 2.08162 0.00264 -0.00022 0.02155 0.02130 2.10292 A7 2.07988 -0.00429 -0.00266 -0.00061 -0.00327 2.07662 A8 2.12767 0.00531 0.00120 0.01614 0.01734 2.14502 A9 2.07563 -0.00102 0.00145 -0.01553 -0.01408 2.06155 A10 2.05505 0.00428 0.00335 -0.00504 -0.00172 2.05333 A11 2.10751 -0.00068 -0.00327 0.01816 0.01491 2.12242 A12 2.12063 -0.00361 -0.00008 -0.01312 -0.01319 2.10744 A13 2.14244 0.00093 -0.00030 0.00550 0.00517 2.14761 A14 2.03280 -0.00017 0.00030 -0.00242 -0.00210 2.03070 A15 2.10793 -0.00076 0.00000 -0.00307 -0.00306 2.10487 A16 2.06317 -0.00436 -0.00336 0.00374 0.00039 2.06357 A17 2.12672 0.00245 0.00070 0.00525 0.00593 2.13265 A18 2.09328 0.00191 0.00266 -0.00898 -0.00631 2.08697 A19 2.23449 0.00060 0.00018 0.00050 0.00066 2.23515 A20 2.21316 0.00263 -0.00027 0.01040 0.01014 2.22330 A21 2.15482 -0.00105 0.00023 -0.00502 -0.00479 2.15003 A22 1.91520 -0.00158 0.00003 -0.00538 -0.00535 1.90986 A23 2.11096 -0.00069 -0.00009 -0.00243 -0.00252 2.10844 A24 1.83914 0.00083 0.00016 0.00161 0.00176 1.84090 A25 2.33309 -0.00014 -0.00007 0.00082 0.00076 2.33385 A26 2.14903 0.00024 -0.00018 0.00200 0.00182 2.15085 A27 1.90574 0.00042 0.00046 -0.00203 -0.00157 1.90417 A28 2.22841 -0.00066 -0.00028 0.00003 -0.00025 2.22817 A29 2.03612 0.00065 0.00014 0.00178 0.00192 2.03804 A30 2.12430 -0.00036 -0.00006 -0.00123 -0.00128 2.12302 A31 2.12277 -0.00030 -0.00008 -0.00055 -0.00064 2.12213 A32 2.02506 0.00054 0.00023 0.00061 0.00085 2.02591 A33 2.12320 -0.00028 -0.00013 -0.00026 -0.00039 2.12282 A34 2.13492 -0.00026 -0.00011 -0.00035 -0.00046 2.13446 A35 2.12581 -0.00014 -0.00002 -0.00015 -0.00017 2.12565 A36 2.07767 -0.00002 0.00002 -0.00062 -0.00060 2.07707 A37 2.07970 0.00016 0.00000 0.00077 0.00076 2.08046 A38 2.11939 -0.00061 -0.00009 -0.00181 -0.00190 2.11749 A39 2.08059 0.00020 0.00006 0.00004 0.00010 2.08069 A40 2.08320 0.00041 0.00003 0.00178 0.00180 2.08500 A41 2.08816 0.00138 0.00013 0.00053 0.00068 2.08883 A42 2.24854 0.00031 0.00039 0.00076 0.00114 2.24968 A43 1.94647 -0.00169 -0.00052 -0.00130 -0.00182 1.94465 A44 2.15190 0.00000 -0.00023 0.00252 0.00229 2.15419 A45 1.88181 0.00074 0.00032 -0.00093 -0.00061 1.88120 A46 2.24947 -0.00074 -0.00009 -0.00160 -0.00168 2.24779 A47 2.11854 -0.00064 -0.00017 -0.00206 -0.00223 2.11631 A48 1.87666 0.00173 0.00017 0.00514 0.00531 1.88198 A49 2.28797 -0.00109 -0.00001 -0.00306 -0.00307 2.28490 A50 2.01905 0.00064 0.00042 -0.00075 -0.00033 2.01872 A51 2.12925 -0.00023 -0.00022 0.00109 0.00087 2.13012 A52 2.13489 -0.00041 -0.00020 -0.00035 -0.00055 2.13434 A53 2.02237 0.00056 0.00036 0.00012 0.00048 2.02285 A54 2.12599 -0.00039 -0.00037 0.00236 0.00197 2.12796 A55 2.13148 -0.00018 0.00001 -0.00215 -0.00213 2.12935 A56 2.12304 -0.00041 -0.00024 -0.00058 -0.00082 2.12222 A57 2.08313 -0.00008 0.00017 -0.00207 -0.00190 2.08122 A58 2.07701 0.00049 0.00007 0.00266 0.00273 2.07974 A59 2.13117 -0.00015 -0.00015 0.00080 0.00065 2.13182 A60 2.07967 -0.00022 0.00012 -0.00279 -0.00267 2.07701 A61 2.07222 0.00037 0.00003 0.00201 0.00204 2.07426 A62 2.06320 -0.00042 -0.00007 -0.00282 -0.00289 2.06031 A63 2.31861 0.00047 0.00030 0.00115 0.00145 2.32006 A64 1.90138 -0.00005 -0.00023 0.00167 0.00144 1.90282 A65 1.85439 -0.00028 -0.00008 0.00038 0.00029 1.85467 A66 1.86331 0.00039 -0.00042 0.00414 0.00372 1.86703 A67 1.63712 -0.00155 -0.00055 -0.00392 -0.00447 1.63266 A68 1.80127 0.00061 0.00012 -0.00029 -0.00018 1.80109 A69 1.82133 -0.00087 -0.00023 -0.00624 -0.00644 1.81488 A70 2.11639 0.00023 0.00017 0.00117 0.00131 2.11770 A71 2.00835 0.00079 0.00022 0.00443 0.00465 2.01300 A72 1.99180 0.00005 0.00000 0.00063 0.00060 1.99240 A73 1.86536 -0.00049 0.00011 -0.00328 -0.00317 1.86219 A74 2.12518 -0.00144 -0.00043 0.00057 0.00012 2.12530 A75 2.27012 0.00190 0.00029 0.00375 0.00404 2.27417 A76 1.90328 0.00023 0.00026 -0.00109 -0.00083 1.90245 A77 1.91240 0.00024 0.00006 0.00020 0.00027 1.91267 A78 1.99996 0.00000 -0.00006 0.00246 0.00237 2.00233 A79 1.86043 -0.00001 0.00001 -0.00109 -0.00109 1.85934 A80 1.85439 -0.00021 -0.00011 -0.00075 -0.00085 1.85354 A81 1.92737 -0.00025 -0.00015 -0.00003 -0.00017 1.92719 A82 1.93643 0.00041 0.00012 -0.00078 -0.00066 1.93577 A83 1.96871 0.00015 -0.00013 0.00155 0.00142 1.97013 A84 1.95995 -0.00047 0.00004 -0.00319 -0.00316 1.95680 A85 1.95289 0.00026 0.00010 0.00028 0.00037 1.95327 A86 1.88926 -0.00001 0.00015 -0.00316 -0.00301 1.88625 A87 1.95447 -0.00024 -0.00017 0.00358 0.00340 1.95788 A88 1.86192 -0.00004 0.00000 -0.00120 -0.00120 1.86072 A89 1.92370 -0.00017 -0.00005 0.00005 0.00000 1.92370 A90 1.87726 0.00022 -0.00001 0.00012 0.00011 1.87738 A91 1.87519 0.00006 -0.00010 0.00302 0.00293 1.87812 A92 1.96003 0.00001 0.00004 -0.00141 -0.00138 1.95866 A93 1.95602 -0.00002 0.00000 0.00039 0.00038 1.95640 A94 1.86251 0.00002 0.00006 -0.00116 -0.00110 1.86141 A95 1.88897 -0.00010 0.00003 -0.00011 -0.00008 1.88888 A96 1.91688 0.00004 -0.00003 -0.00067 -0.00070 1.91618 A97 2.14032 -0.00050 -0.00010 -0.00093 -0.00103 2.13929 A98 2.02594 0.00038 0.00010 0.00031 0.00040 2.02634 A99 2.11553 0.00013 0.00000 0.00029 0.00029 2.11582 A100 2.07746 0.00025 0.00010 0.00036 0.00046 2.07792 A101 2.09438 -0.00021 -0.00007 -0.00046 -0.00054 2.09384 A102 2.11135 -0.00004 -0.00002 0.00009 0.00007 2.11142 A103 2.08822 -0.00116 -0.00032 -0.00486 -0.00519 2.08303 A104 2.09762 0.00177 0.00049 0.00578 0.00627 2.10389 A105 2.09428 -0.00063 -0.00018 -0.00073 -0.00091 2.09336 A106 2.08328 -0.00024 -0.00003 -0.00071 -0.00074 2.08254 A107 2.09706 0.00011 0.00004 0.00011 0.00014 2.09720 A108 2.10284 0.00012 -0.00001 0.00061 0.00061 2.10345 A109 2.12901 0.00051 0.00017 0.00056 0.00072 2.12973 A110 2.01815 0.00043 0.00035 -0.00038 -0.00003 2.01812 A111 2.13602 -0.00094 -0.00052 -0.00018 -0.00070 2.13532 A112 2.06671 -0.00002 -0.00005 0.00021 0.00016 2.06687 A113 2.11992 0.00007 0.00001 0.00044 0.00045 2.12037 A114 2.09653 -0.00005 0.00004 -0.00064 -0.00060 2.09593 A115 2.12533 -0.00056 -0.00005 -0.00251 -0.00256 2.12277 A116 2.04314 0.00047 0.00006 0.00216 0.00221 2.04535 A117 2.11374 0.00008 -0.00001 0.00021 0.00020 2.11393 A118 2.07987 0.00026 0.00011 0.00063 0.00073 2.08061 A119 2.09215 -0.00023 -0.00009 -0.00060 -0.00068 2.09146 A120 2.11115 -0.00004 -0.00002 -0.00003 -0.00005 2.11110 A121 2.11235 -0.00171 -0.00048 -0.00437 -0.00486 2.10750 A122 2.07809 0.00239 0.00066 0.00579 0.00644 2.08453 A123 2.09275 -0.00069 -0.00017 -0.00142 -0.00159 2.09116 A124 2.08258 -0.00018 -0.00003 -0.00075 -0.00078 2.08180 A125 2.09743 0.00008 0.00004 0.00006 0.00010 2.09753 A126 2.10318 0.00010 -0.00001 0.00069 0.00068 2.10386 A127 2.13176 0.00050 0.00017 0.00098 0.00115 2.13291 A128 2.01754 0.00042 0.00036 -0.00075 -0.00039 2.01715 A129 2.13387 -0.00093 -0.00053 -0.00025 -0.00078 2.13309 A130 2.06550 0.00002 -0.00006 0.00030 0.00023 2.06573 A131 2.11989 0.00005 0.00001 0.00044 0.00046 2.12035 A132 2.09779 -0.00007 0.00005 -0.00074 -0.00069 2.09710 D1 0.00381 0.00008 0.00002 0.00237 0.00239 0.00619 D2 -3.13791 0.00000 -0.00010 0.00806 0.00790 -3.13001 D3 -3.13769 0.00017 0.00031 -0.01559 -0.01533 3.13017 D4 0.00378 0.00009 0.00019 -0.00991 -0.00982 -0.00604 D5 -0.00841 -0.00008 -0.00003 -0.00120 -0.00122 -0.00963 D6 3.12952 -0.00015 -0.00011 0.00236 0.00232 3.13185 D7 3.13307 -0.00017 -0.00034 0.01816 0.01775 -3.13237 D8 -0.01218 -0.00024 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-3.07075 D189 0.06041 0.00018 -0.00002 0.00381 0.00379 0.06419 D190 0.01725 0.00002 -0.00005 0.00112 0.00106 0.01831 D191 -3.13015 -0.00004 -0.00003 0.00026 0.00023 -3.12993 D192 -0.06725 -0.00005 0.00019 -0.00422 -0.00404 -0.07128 D193 3.07369 -0.00032 0.00007 -0.00724 -0.00716 3.06653 D194 3.12109 0.00019 0.00020 -0.00070 -0.00050 3.12059 D195 -0.02115 -0.00008 0.00009 -0.00372 -0.00363 -0.02478 D196 -0.00363 0.00004 -0.00001 0.00141 0.00140 -0.00223 D197 3.13890 -0.00001 0.00002 -0.00070 -0.00068 3.13822 D198 -3.13934 0.00010 -0.00002 0.00227 0.00224 -3.13710 D199 0.00318 0.00005 0.00000 0.00016 0.00016 0.00335 D200 -3.13071 -0.00018 -0.00018 0.00091 0.00071 -3.13000 D201 0.01651 -0.00028 -0.00024 0.00328 0.00303 0.01954 D202 0.01152 0.00008 -0.00007 0.00387 0.00380 0.01532 D203 -3.12445 -0.00001 -0.00013 0.00625 0.00612 -3.11833 D204 -0.00559 -0.00004 0.00002 -0.00130 -0.00127 -0.00686 D205 3.13771 -0.00003 0.00004 -0.00256 -0.00253 3.13518 D206 3.13507 0.00002 0.00000 0.00082 0.00082 3.13589 D207 -0.00482 0.00003 0.00001 -0.00045 -0.00044 -0.00526 D208 0.00189 -0.00003 0.00001 -0.00134 -0.00133 0.00056 D209 -3.14138 -0.00004 0.00000 -0.00009 -0.00009 -3.14147 D210 3.13748 0.00008 0.00008 -0.00387 -0.00380 3.13368 D211 -0.00579 0.00007 0.00007 -0.00262 -0.00256 -0.00835 Item Value Threshold Converged? Maximum Force 0.013772 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.086128 0.001800 NO RMS Displacement 0.022512 0.001200 NO Predicted change in Energy=-1.331150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117530 0.137426 -0.177721 2 6 0 2.488104 -0.260256 -0.136128 3 6 0 3.546752 0.661228 -0.119113 4 6 0 3.237262 2.112614 -0.142430 5 6 0 1.863794 2.495994 -0.189912 6 6 0 0.789014 1.549630 -0.211724 7 1 0 2.686072 -1.324827 -0.122943 8 1 0 1.662192 3.559666 -0.212199 9 8 0 4.138867 2.973271 -0.122330 10 1 0 5.815796 2.094387 -0.079839 11 8 0 0.240141 -0.797379 -0.202775 12 6 0 4.875682 0.278441 -0.084009 13 6 0 7.110591 0.302197 -0.032442 14 6 0 6.658467 -1.014012 -0.030643 15 6 0 8.465696 0.586675 -0.003862 16 6 0 7.501422 -2.100710 -0.001219 17 6 0 9.335474 -0.502442 0.026387 18 1 0 8.832718 1.606499 -0.005141 19 6 0 8.867692 -1.816757 0.027725 20 1 0 7.120883 -3.115117 -0.001150 21 1 0 10.404587 -0.321250 0.049212 22 1 0 9.578057 -2.635655 0.051397 23 6 0 -0.528884 2.005267 -0.264570 24 6 0 -2.151288 3.482144 -0.288250 25 6 0 -2.701103 2.207820 -0.361561 26 6 0 -2.905454 4.634000 -0.275716 27 6 0 -4.077597 2.018833 -0.443619 28 6 0 -4.288189 4.452008 -0.336158 29 1 0 -2.452962 5.616810 -0.220182 30 6 0 -4.855532 3.178922 -0.416543 31 1 0 -4.937734 5.320006 -0.323630 32 1 0 -5.936608 3.089583 -0.473761 33 7 0 5.966147 1.086881 -0.065790 34 8 0 -0.782260 3.347041 -0.235547 35 8 0 5.274607 -1.017639 -0.062484 36 30 0 -1.682637 -0.633495 -0.055034 37 7 0 -1.661089 1.295562 -0.335613 38 6 0 -4.683698 0.655137 -0.659162 39 1 0 -4.552794 0.368146 -1.709513 40 1 0 -5.769036 0.701055 -0.479849 41 7 0 -4.074255 -0.425443 0.142280 42 6 0 -4.498531 -1.739291 -0.343764 43 1 0 -5.567369 -1.756526 -0.599530 44 1 0 -4.358727 -2.463063 0.466924 45 6 0 -4.305024 -0.268756 1.574527 46 1 0 -4.204080 0.795801 1.811910 47 1 0 -5.324724 -0.561498 1.866198 48 6 0 -3.671398 -2.207116 -1.521302 49 6 0 -4.200800 -2.974750 -2.547346 50 7 0 -2.366612 -1.900108 -1.484837 51 6 0 -3.354377 -3.444622 -3.544705 52 1 0 -5.260596 -3.204513 -2.560653 53 6 0 -1.545924 -2.353671 -2.441826 54 6 0 -2.001643 -3.134822 -3.490444 55 1 0 -3.749606 -4.046839 -4.356132 56 1 0 -0.502869 -2.073916 -2.336976 57 1 0 -1.310063 -3.485081 -4.247338 58 6 0 -3.295124 -1.036119 2.401360 59 6 0 -3.583829 -1.463628 3.690435 60 7 0 -2.084844 -1.235837 1.859743 61 6 0 -2.592584 -2.088706 4.434907 62 1 0 -4.573224 -1.300856 4.103988 63 6 0 -1.122535 -1.832922 2.578919 64 6 0 -1.335456 -2.274633 3.872431 65 1 0 -2.800094 -2.426242 5.445014 66 1 0 -0.163878 -1.939526 2.081565 67 1 0 -0.534163 -2.752673 4.423152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245558 0.0421801 0.0385571 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5721.7003292362 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.00D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002675 0.000344 0.001745 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82598743 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876872D+02 **** Warning!!: The largest beta MO coefficient is 0.23876872D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 64 NMult 60 NNew 4 Iteration 12 Dimension 68 NMult 64 NNew 4 Iteration 13 Dimension 72 NMult 68 NNew 4 Iteration 14 Dimension 76 NMult 72 NNew 4 Iteration 15 Dimension 80 NMult 76 NNew 4 Iteration 16 Dimension 84 NMult 80 NNew 4 Iteration 17 Dimension 86 NMult 84 NNew 2 Iteration 18 Dimension 88 NMult 86 NNew 2 Iteration 19 Dimension 90 NMult 88 NNew 2 Iteration 20 Dimension 92 NMult 90 NNew 2 Iteration 21 Dimension 94 NMult 92 NNew 2 Iteration 22 Dimension 96 NMult 94 NNew 2 Iteration 23 Dimension 98 NMult 96 NNew 2 Iteration 24 Dimension 100 NMult 98 NNew 2 Iteration 25 Dimension 102 NMult 100 NNew 2 Iteration 26 Dimension 104 NMult 102 NNew 2 Iteration 27 Dimension 106 NMult 104 NNew 2 Iteration 28 Dimension 108 NMult 106 NNew 2 Iteration 29 Dimension 110 NMult 108 NNew 2 Iteration 30 Dimension 112 NMult 110 NNew 2 Iteration 31 Dimension 114 NMult 112 NNew 2 Iteration 32 Dimension 116 NMult 114 NNew 2 Iteration 33 Dimension 118 NMult 116 NNew 2 Iteration 34 Dimension 120 NMult 118 NNew 2 Iteration 35 Dimension 122 NMult 120 NNew 2 Iteration 36 Dimension 124 NMult 122 NNew 2 Iteration 37 Dimension 126 NMult 124 NNew 2 Iteration 38 Dimension 128 NMult 126 NNew 2 Iteration 39 Dimension 130 NMult 128 NNew 2 Iteration 40 Dimension 132 NMult 130 NNew 2 Iteration 41 Dimension 134 NMult 132 NNew 2 Iteration 42 Dimension 136 NMult 134 NNew 2 Iteration 43 Dimension 138 NMult 136 NNew 2 Iteration 44 Dimension 140 NMult 138 NNew 2 Iteration 45 Dimension 142 NMult 140 NNew 2 Iteration 46 Dimension 144 NMult 142 NNew 2 Iteration 47 Dimension 146 NMult 144 NNew 2 Iteration 48 Dimension 148 NMult 146 NNew 2 Iteration 49 Dimension 150 NMult 148 NNew 2 Iteration 50 Dimension 152 NMult 150 NNew 2 Iteration 51 Dimension 154 NMult 152 NNew 2 Iteration 52 Dimension 156 NMult 154 NNew 2 Iteration 53 Dimension 158 NMult 156 NNew 2 Iteration 54 Dimension 160 NMult 158 NNew 2 Iteration 55 Dimension 162 NMult 160 NNew 2 Iteration 56 Dimension 164 NMult 162 NNew 2 Iteration 57 Dimension 166 NMult 164 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.144 Y2= 0.144 X2-Y2-1= 6.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.040 Y2= 0.040 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.061 Y2= 0.061 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0003 0.0000 0.0001 0.0000 0.0000 2 1.6994 -1.2711 0.0605 4.5071 0.1914 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0006 0.0002 0.0001 0.0000 0.0000 2 -0.1034 0.0917 -0.0045 0.0191 0.2002 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0002 -0.0006 0.0003 2 0.0407 0.0605 0.5532 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0083 -0.0015 0.0002 0.0014 -0.0028 -0.0004 2 -1.1556 0.4421 0.0250 0.2662 0.0180 -0.0406 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0114 0.0076 0.0102 0.0021 90.00 2 1.0239 -7.2581 -6.6820 -4.3054 90.86 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 -48.8553 54.3614 -23.6851 -6.0597 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1757 -0.1166 -0.0003 0.2926 0.1951 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6273 eV -1976.40 nm f=-0.0000 =2.000 158A ->160A 0.10154 159A ->160A 0.70863 159A ->165A -0.13392 158B ->160B -0.10126 159B ->160B -0.70859 159B ->165B 0.13406 159A <-160A 0.22522 159B <-160B -0.22527 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84904110 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.7337 eV 715.14 nm f=0.1914 =0.000 159A ->160A 0.70932 159B ->160B 0.70932 159A <-160A -0.11078 159B <-160B -0.11078 Excited State 3: 3.000-A 2.3982 eV 517.00 nm f=0.0000 =2.000 151A ->160A -0.14228 156A ->160A 0.17204 156A ->165A 0.10749 158A ->160A 0.55275 159A ->160A -0.12574 159A ->174A -0.23065 151B ->160B 0.14228 156B ->160B -0.17204 156B ->165B -0.10749 158B ->160B -0.55275 159B ->160B 0.12574 159B ->174B 0.23065 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.01D-03 Max=5.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.03D-04 Max=1.34D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.01D-04 Max=4.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=1.49D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-04 Max=2.89D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.24D-05 Max=2.76D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.42D-05 Max=5.38D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.29D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.90D-06 Max=5.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.82D-06 Max=4.34D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-06 Max=4.84D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.54D-06 Max=5.22D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.86D-06 Max=2.76D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.13D-06 Max=9.81D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.11D-07 Max=5.22D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.23D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.49D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.78D-08 Max=6.51D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.24D-08 Max=4.95D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.96D-08 Max=3.01D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.79D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.71D-09 Max=5.22D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.57D-09 Max=3.03D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.41D-09 Max=1.36D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.34D-09 Max=9.22D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=8.32D-10 Max=7.05D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.05D-10 Max=3.74D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.83D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.57D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=8.57D-11 Max=6.52D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=5.83D-11 Max=3.78D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.15D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.54D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=7.86D-12 Max=5.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002923614 0.005080529 -0.003595088 2 6 0.004738727 0.000869300 0.000246957 3 6 0.001151821 -0.003837224 0.000075381 4 6 -0.003942824 0.001748404 -0.000025828 5 6 0.003837212 0.001402341 0.000900725 6 6 -0.005304109 -0.001339336 0.000878426 7 1 -0.000192020 -0.000318294 0.000078193 8 1 -0.000155730 -0.000311987 0.000028494 9 8 -0.002519359 0.000566409 -0.000245019 10 1 0.003230542 -0.001431161 0.000153869 11 8 0.006779728 -0.000589436 0.002099213 12 6 0.001240432 0.000184301 0.000128276 13 6 -0.000560739 0.000154680 -0.000014119 14 6 -0.000225366 0.000000988 -0.000009149 15 6 -0.000193872 0.000050188 0.000004534 16 6 -0.000426877 0.000191248 -0.000018657 17 6 0.000073047 -0.000142734 -0.000004796 18 1 0.000098286 0.000000107 0.000003672 19 6 0.000305066 0.000044387 0.000004808 20 1 -0.000017229 0.000012101 0.000001255 21 1 -0.000026494 0.000115067 -0.000003303 22 1 -0.000059577 -0.000024022 -0.000001438 23 6 0.003989248 -0.001260627 0.000539042 24 6 -0.000174305 0.000656828 -0.000020908 25 6 0.000438129 -0.000975299 0.000734527 26 6 0.000975892 -0.000948526 -0.000034693 27 6 0.000588627 -0.000134249 0.000899857 28 6 -0.001264269 -0.000297939 -0.000128331 29 1 -0.000029011 -0.000024685 0.000029233 30 6 -0.000298445 0.000981005 0.000066240 31 1 0.000033398 0.000041219 0.000006592 32 1 -0.000051404 -0.000071426 0.000000139 33 7 0.000428815 -0.000490345 -0.000041153 34 8 -0.000932986 0.000999245 -0.000786163 35 8 0.000253110 -0.000752974 0.000051719 36 30 -0.010997811 0.005849621 0.000052115 37 7 -0.001963642 -0.003952010 -0.000970221 38 6 0.000448632 0.001251029 -0.000971596 39 1 0.000126012 -0.000265156 0.000048017 40 1 0.000065900 -0.000415296 0.000113046 41 7 -0.000177193 -0.000929535 -0.000246736 42 6 -0.000479820 0.000241785 0.000301450 43 1 0.000025216 0.000077802 -0.000097590 44 1 -0.000002155 -0.000334344 -0.000248692 45 6 -0.000124608 0.000111780 0.000084291 46 1 0.000249914 0.000092186 -0.000324728 47 1 0.000017514 0.000030440 0.000142513 48 6 -0.000152631 -0.000010851 0.000733504 49 6 0.000065608 -0.000050984 -0.000063334 50 7 0.002595397 -0.001047650 -0.000164753 51 6 -0.000185063 -0.000056260 0.000037987 52 1 -0.000019243 0.000120447 -0.000007519 53 6 -0.000839240 -0.000099961 0.000218762 54 6 0.000357588 0.000207452 -0.000145236 55 1 0.000029315 0.000018763 -0.000006571 56 1 0.000025674 -0.000056953 -0.000558568 57 1 0.000000657 0.000043670 -0.000020341 58 6 0.000062438 0.000844050 -0.000383406 59 6 0.000094912 -0.000107768 0.000021335 60 7 0.002648514 -0.001300111 0.000084408 61 6 -0.000174693 0.000026916 0.000094450 62 1 -0.000017397 0.000040636 -0.000053323 63 6 -0.000979584 0.000116616 0.000135010 64 6 0.000407865 0.000047206 -0.000027816 65 1 0.000023932 -0.000037283 -0.000020926 66 1 -0.000012820 -0.000614044 0.000249673 67 1 0.000016957 0.000009726 -0.000007714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997811 RMS 0.001507282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005597390 RMS 0.000676098 Search for a local minimum. Step number 3 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.65D-04 DEPred=-1.33D-03 R= 2.74D-01 Trust test= 2.74D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01075 0.01158 0.01527 0.01544 Eigenvalues --- 0.01595 0.01611 0.01651 0.01692 0.01766 Eigenvalues --- 0.01799 0.01852 0.01970 0.02024 0.02048 Eigenvalues --- 0.02058 0.02065 0.02069 0.02113 0.02118 Eigenvalues --- 0.02122 0.02132 0.02140 0.02146 0.02147 Eigenvalues --- 0.02154 0.02162 0.02164 0.02170 0.02172 Eigenvalues --- 0.02208 0.02222 0.02223 0.02227 0.02237 Eigenvalues --- 0.02238 0.02239 0.02240 0.02246 0.02254 Eigenvalues --- 0.02257 0.02259 0.02263 0.02268 0.02278 Eigenvalues --- 0.02299 0.02332 0.02344 0.02348 0.02391 Eigenvalues --- 0.02393 0.02395 0.02569 0.02925 0.03210 Eigenvalues --- 0.03294 0.04695 0.04961 0.05021 0.06478 Eigenvalues --- 0.06582 0.07031 0.07144 0.07844 0.08802 Eigenvalues --- 0.09788 0.09964 0.10064 0.10326 0.11429 Eigenvalues --- 0.12619 0.12977 0.14028 0.14888 0.15070 Eigenvalues --- 0.15107 0.15993 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16465 0.17481 0.17709 Eigenvalues --- 0.18574 0.20370 0.21350 0.21986 0.22000 Eigenvalues --- 0.22001 0.22043 0.22174 0.22239 0.22612 Eigenvalues --- 0.22639 0.22701 0.23425 0.23582 0.23653 Eigenvalues --- 0.23787 0.24020 0.24546 0.24564 0.24585 Eigenvalues --- 0.24595 0.24731 0.24923 0.24979 0.24996 Eigenvalues --- 0.25000 0.25963 0.29574 0.30063 0.30589 Eigenvalues --- 0.33191 0.33581 0.33662 0.33781 0.34089 Eigenvalues --- 0.34191 0.34201 0.34384 0.34664 0.35282 Eigenvalues --- 0.35282 0.35307 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35454 0.35460 0.35472 0.35476 Eigenvalues --- 0.35479 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35612 0.35618 0.37126 0.37395 0.38684 Eigenvalues --- 0.39652 0.39868 0.41222 0.41957 0.42931 Eigenvalues --- 0.43053 0.43210 0.43286 0.43546 0.43891 Eigenvalues --- 0.43998 0.44152 0.44490 0.44953 0.45827 Eigenvalues --- 0.45983 0.46625 0.46754 0.47489 0.47513 Eigenvalues --- 0.47579 0.47858 0.48046 0.48053 0.48070 Eigenvalues --- 0.48260 0.48813 0.48931 0.50373 0.51663 Eigenvalues --- 0.52428 0.53649 0.53886 0.55273 0.55915 Eigenvalues --- 0.56268 0.57857 0.66333 0.803761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.96793378D-03 EMin= 1.02645688D-02 Quartic linear search produced a step of -0.52037. Iteration 1 RMS(Cart)= 0.07063289 RMS(Int)= 0.00133246 Iteration 2 RMS(Cart)= 0.00300919 RMS(Int)= 0.00027077 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00027076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027076 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69798 0.00373 -0.00756 0.01168 0.00437 2.70235 R2 2.74069 -0.00197 -0.00216 -0.00365 -0.00556 2.73513 R3 2.42320 -0.00055 0.00996 -0.00746 0.00272 2.42592 R4 2.65246 -0.00296 -0.00680 -0.00516 -0.01186 2.64060 R5 2.04639 0.00028 0.00092 0.00026 0.00118 2.04757 R6 2.80473 0.00190 -0.00140 0.00771 0.00613 2.81086 R7 2.61426 0.00091 0.00936 -0.00277 0.00656 2.62082 R8 2.69619 0.00036 -0.00249 0.00015 -0.00259 2.69360 R9 2.35574 -0.00026 0.00630 -0.00367 0.00264 2.35838 R10 2.70649 0.00320 -0.00760 0.01128 0.00359 2.71008 R11 2.04627 -0.00028 -0.00028 -0.00057 -0.00085 2.04542 R12 2.63700 -0.00050 0.01330 -0.00936 0.00379 2.64079 R13 3.57869 0.00372 0.00000 0.00000 0.00000 3.57869 R14 1.92518 0.00031 0.00250 -0.00060 0.00193 1.92710 R15 3.65737 0.00560 -0.01268 0.02767 0.01515 3.67252 R16 2.56545 -0.00017 -0.00337 0.00217 -0.00123 2.56423 R17 2.56295 0.00042 -0.00141 0.00175 0.00034 2.56329 R18 2.62993 0.00003 0.00089 0.00005 0.00095 2.63088 R19 2.61716 -0.00003 0.00107 -0.00040 0.00067 2.61782 R20 2.62297 -0.00055 -0.00015 -0.00099 -0.00114 2.62183 R21 2.59956 -0.00029 0.00096 -0.00083 0.00012 2.59968 R22 2.61582 -0.00047 -0.00115 -0.00008 -0.00122 2.61460 R23 2.63453 0.00005 -0.00101 0.00054 -0.00047 2.63406 R24 2.04819 0.00003 -0.00005 0.00008 0.00003 2.04822 R25 2.63761 0.00023 -0.00058 0.00069 0.00011 2.63773 R26 2.04739 0.00000 -0.00016 0.00003 -0.00013 2.04727 R27 2.63632 -0.00002 0.00121 -0.00064 0.00058 2.63689 R28 2.04959 -0.00001 -0.00005 0.00001 -0.00004 2.04955 R29 2.04909 -0.00002 0.00003 -0.00004 -0.00001 2.04908 R30 2.58098 0.00104 -0.00370 0.00497 0.00139 2.58237 R31 2.52872 0.00313 -0.00647 0.00784 0.00089 2.52961 R32 2.62636 0.00011 -0.00110 -0.00160 -0.00278 2.62358 R33 2.60186 -0.00053 0.00207 -0.00153 0.00055 2.60241 R34 2.60156 -0.00004 -0.00070 0.00099 0.00061 2.60218 R35 2.63017 -0.00027 0.00113 -0.00383 -0.00281 2.62737 R36 2.61474 -0.00062 0.00123 -0.00339 -0.00242 2.61232 R37 2.63800 0.00079 -0.00107 0.00326 0.00238 2.64038 R38 2.04732 -0.00003 -0.00022 -0.00001 -0.00023 2.04709 R39 2.64003 0.00061 -0.00130 0.00150 0.00018 2.64021 R40 2.84934 -0.00036 -0.00072 -0.00278 -0.00342 2.84593 R41 2.63824 -0.00076 0.00164 -0.00110 0.00070 2.63894 R42 2.04884 0.00001 0.00016 0.00000 0.00016 2.04900 R43 2.05275 0.00006 0.00008 0.00014 0.00022 2.05297 R44 3.68397 -0.00313 0.00396 -0.02205 -0.01823 3.66574 R45 3.83408 0.00036 0.00110 0.00958 0.01063 3.84471 R46 3.86861 0.00020 -0.00032 -0.00128 -0.00160 3.86701 R47 2.07245 0.00004 0.00000 0.00013 0.00012 2.07257 R48 2.08060 -0.00007 0.00003 -0.00012 -0.00010 2.08051 R49 2.79103 -0.00001 -0.00127 0.00114 -0.00014 2.79089 R50 2.76601 -0.00016 0.00017 -0.00276 -0.00253 2.76348 R51 2.75741 -0.00020 0.00016 0.00010 0.00027 2.75768 R52 2.07709 0.00000 -0.00002 0.00000 -0.00002 2.07707 R53 2.07061 0.00004 -0.00003 0.00012 0.00008 2.07070 R54 2.85943 -0.00039 0.00003 -0.00010 -0.00001 2.85942 R55 2.06994 0.00004 -0.00001 0.00009 0.00008 2.07002 R56 2.07918 0.00001 0.00001 0.00004 0.00005 2.07922 R57 2.86117 -0.00011 0.00007 -0.00049 -0.00049 2.86069 R58 2.62005 0.00002 -0.00022 0.00008 -0.00010 2.61994 R59 2.53396 0.00028 -0.00001 0.00239 0.00242 2.53638 R60 2.62661 -0.00011 0.00028 -0.00043 -0.00014 2.62647 R61 2.04940 -0.00001 -0.00004 -0.00002 -0.00006 2.04935 R62 2.53186 0.00005 0.00003 0.00023 0.00025 2.53211 R63 2.62448 0.00003 -0.00033 0.00008 -0.00027 2.62421 R64 2.05041 -0.00002 -0.00002 -0.00004 -0.00005 2.05035 R65 2.61676 -0.00011 0.00021 -0.00023 -0.00006 2.61670 R66 2.05035 -0.00004 -0.00012 -0.00018 -0.00030 2.05005 R67 2.04741 0.00000 0.00005 -0.00001 0.00004 2.04746 R68 2.62381 0.00006 -0.00026 -0.00010 -0.00039 2.62342 R69 2.53393 0.00013 -0.00072 -0.00071 -0.00158 2.53235 R70 2.62361 -0.00007 0.00040 -0.00001 0.00044 2.62405 R71 2.04965 0.00000 -0.00004 -0.00001 -0.00005 2.04960 R72 2.53517 -0.00001 -0.00007 -0.00014 -0.00024 2.53493 R73 2.62619 0.00001 -0.00030 0.00071 0.00048 2.62667 R74 2.05042 -0.00001 -0.00001 -0.00003 -0.00004 2.05038 R75 2.61413 -0.00010 0.00026 -0.00002 0.00027 2.61440 R76 2.05081 -0.00006 -0.00012 -0.00021 -0.00033 2.05047 R77 2.04744 0.00000 0.00006 0.00000 0.00006 2.04751 A1 2.08215 0.00239 0.00435 0.01454 0.01792 2.10007 A2 2.04244 -0.00249 -0.00561 -0.01275 -0.02006 2.02239 A3 2.15844 0.00011 0.00134 -0.00016 -0.00149 2.15696 A4 2.14305 0.00057 -0.00404 -0.00036 -0.00403 2.13902 A5 2.03721 -0.00053 0.01513 0.00634 0.02104 2.05824 A6 2.10292 -0.00003 -0.01108 -0.00583 -0.01732 2.08559 A7 2.07662 -0.00226 0.00170 -0.01233 -0.01051 2.06610 A8 2.14502 0.00070 -0.00902 0.00519 -0.00392 2.14109 A9 2.06155 0.00156 0.00733 0.00719 0.01428 2.07583 A10 2.05333 0.00207 0.00089 0.01309 0.01378 2.06711 A11 2.12242 -0.00265 -0.00776 -0.01484 -0.02253 2.09988 A12 2.10744 0.00059 0.00686 0.00174 0.00874 2.11618 A13 2.14761 0.00006 -0.00269 -0.00049 -0.00337 2.14424 A14 2.03070 0.00018 0.00109 0.00158 0.00270 2.03340 A15 2.10487 -0.00024 0.00159 -0.00114 0.00046 2.10533 A16 2.06357 -0.00283 -0.00020 -0.01438 -0.01391 2.04966 A17 2.13265 -0.00013 -0.00308 0.00000 -0.00418 2.12847 A18 2.08697 0.00296 0.00329 0.01438 0.01797 2.10494 A19 2.23515 0.00000 -0.00034 0.00014 -0.00084 2.23431 A20 2.22330 0.00020 -0.00527 -0.00069 -0.00604 2.21726 A21 2.15003 -0.00038 0.00249 -0.00025 0.00230 2.15233 A22 1.90986 0.00019 0.00278 0.00094 0.00374 1.91360 A23 2.10844 -0.00004 0.00131 -0.00017 0.00114 2.10958 A24 1.84090 0.00017 -0.00092 0.00063 -0.00029 1.84061 A25 2.33385 -0.00013 -0.00039 -0.00046 -0.00085 2.33300 A26 2.15085 0.00004 -0.00095 -0.00023 -0.00118 2.14967 A27 1.90417 0.00013 0.00082 0.00131 0.00213 1.90630 A28 2.22817 -0.00018 0.00013 -0.00108 -0.00095 2.22721 A29 2.03804 0.00005 -0.00100 0.00042 -0.00058 2.03746 A30 2.12302 0.00007 0.00067 0.00032 0.00099 2.12401 A31 2.12213 -0.00012 0.00033 -0.00074 -0.00041 2.12172 A32 2.02591 0.00006 -0.00044 0.00065 0.00022 2.02612 A33 2.12282 -0.00005 0.00020 -0.00046 -0.00026 2.12255 A34 2.13446 -0.00001 0.00024 -0.00019 0.00005 2.13451 A35 2.12565 -0.00003 0.00009 -0.00021 -0.00012 2.12553 A36 2.07707 -0.00010 0.00031 -0.00021 0.00010 2.07717 A37 2.08046 0.00014 -0.00040 0.00042 0.00002 2.08048 A38 2.11749 -0.00008 0.00099 -0.00046 0.00053 2.11802 A39 2.08069 -0.00002 -0.00005 0.00022 0.00016 2.08086 A40 2.08500 0.00010 -0.00094 0.00024 -0.00069 2.08431 A41 2.08883 0.00042 -0.00035 0.00192 0.00260 2.09143 A42 2.24968 0.00075 -0.00059 0.00151 0.00000 2.24968 A43 1.94465 -0.00117 0.00095 -0.00340 -0.00257 1.94207 A44 2.15419 -0.00007 -0.00119 -0.00289 -0.00431 2.14989 A45 1.88120 0.00033 0.00032 -0.00101 -0.00081 1.88039 A46 2.24779 -0.00026 0.00087 0.00390 0.00511 2.25291 A47 2.11631 -0.00043 0.00116 0.00139 0.00290 2.11921 A48 1.88198 0.00041 -0.00276 0.00429 0.00146 1.88343 A49 2.28490 0.00002 0.00160 -0.00569 -0.00453 2.28037 A50 2.01872 0.00053 0.00017 0.00244 0.00258 2.02130 A51 2.13012 -0.00025 -0.00045 -0.00136 -0.00180 2.12832 A52 2.13434 -0.00028 0.00028 -0.00108 -0.00078 2.13356 A53 2.02285 0.00060 -0.00025 0.00293 0.00257 2.02542 A54 2.12796 -0.00020 -0.00102 -0.01401 -0.01586 2.11210 A55 2.12935 -0.00040 0.00111 0.00905 0.01070 2.14005 A56 2.12222 -0.00039 0.00043 -0.00061 -0.00009 2.12213 A57 2.08122 0.00014 0.00099 0.00077 0.00171 2.08293 A58 2.07974 0.00025 -0.00142 -0.00017 -0.00165 2.07809 A59 2.13182 -0.00024 -0.00034 -0.00340 -0.00387 2.12795 A60 2.07701 0.00005 0.00139 0.00205 0.00348 2.08049 A61 2.07426 0.00019 -0.00106 0.00124 0.00022 2.07449 A62 2.06031 0.00007 0.00150 0.00008 0.00155 2.06186 A63 2.32006 0.00008 -0.00075 0.00102 0.00029 2.32035 A64 1.90282 -0.00015 -0.00075 -0.00109 -0.00185 1.90097 A65 1.85467 0.00038 -0.00015 0.00109 0.00057 1.85524 A66 1.86703 -0.00033 -0.00193 -0.00179 -0.00374 1.86329 A67 1.63266 -0.00072 0.00232 -0.00571 -0.00358 1.62908 A68 1.80109 -0.00011 0.00009 0.00005 0.00029 1.80137 A69 1.81488 -0.00080 0.00335 0.00086 0.00446 1.81935 A70 2.11770 0.00039 -0.00068 0.00731 0.00627 2.12397 A71 2.01300 0.00049 -0.00242 -0.00030 -0.00233 2.01068 A72 1.99240 0.00008 -0.00031 -0.00389 -0.00431 1.98809 A73 1.86219 0.00005 0.00165 -0.00082 0.00077 1.86296 A74 2.12530 0.00002 -0.00006 0.00192 0.00150 2.12681 A75 2.27417 -0.00012 -0.00210 -0.00725 -0.00948 2.26469 A76 1.90245 0.00050 0.00043 0.00007 0.00074 1.90318 A77 1.91267 0.00010 -0.00014 0.00828 0.00854 1.92121 A78 2.00233 -0.00017 -0.00123 -0.00994 -0.01241 1.98992 A79 1.85934 0.00003 0.00056 0.00363 0.00406 1.86340 A80 1.85354 -0.00017 0.00044 -0.00267 -0.00206 1.85148 A81 1.92719 -0.00026 0.00009 0.00118 0.00181 1.92901 A82 1.93577 0.00010 0.00034 0.00777 0.00844 1.94421 A83 1.97013 -0.00028 -0.00074 0.00561 0.00439 1.97452 A84 1.95680 0.00017 0.00164 0.01511 0.01651 1.97330 A85 1.95327 0.00016 -0.00019 0.00089 0.00084 1.95411 A86 1.88625 0.00034 0.00157 0.00828 0.00974 1.89599 A87 1.95788 -0.00037 -0.00177 -0.01395 -0.01595 1.94193 A88 1.86072 -0.00002 0.00063 0.00450 0.00507 1.86579 A89 1.92370 0.00002 0.00000 0.00036 0.00028 1.92398 A90 1.87738 -0.00011 -0.00006 0.00113 0.00126 1.87864 A91 1.87812 -0.00011 -0.00152 -0.00795 -0.00955 1.86857 A92 1.95866 -0.00001 0.00072 0.00732 0.00816 1.96682 A93 1.95640 0.00000 -0.00020 -0.00506 -0.00542 1.95098 A94 1.86141 0.00010 0.00057 0.00304 0.00362 1.86503 A95 1.88888 0.00006 0.00004 -0.00131 -0.00147 1.88741 A96 1.91618 -0.00003 0.00036 0.00379 0.00437 1.92055 A97 2.13929 -0.00035 0.00054 -0.00075 -0.00054 2.13875 A98 2.02634 0.00028 -0.00021 0.00226 0.00162 2.02796 A99 2.11582 0.00007 -0.00015 0.00085 0.00054 2.11635 A100 2.07792 0.00010 -0.00024 0.00042 0.00023 2.07815 A101 2.09384 -0.00011 0.00028 -0.00046 -0.00027 2.09357 A102 2.11142 0.00001 -0.00004 0.00011 -0.00001 2.11141 A103 2.08303 -0.00071 0.00270 -0.00075 0.00163 2.08467 A104 2.10389 0.00105 -0.00327 0.00235 -0.00085 2.10304 A105 2.09336 -0.00036 0.00047 -0.00259 -0.00197 2.09139 A106 2.08254 -0.00008 0.00039 -0.00042 -0.00004 2.08251 A107 2.09720 0.00007 -0.00007 0.00046 0.00034 2.09753 A108 2.10345 0.00001 -0.00032 -0.00004 -0.00041 2.10304 A109 2.12973 0.00028 -0.00038 0.00183 0.00140 2.13113 A110 2.01812 0.00037 0.00002 0.00285 0.00281 2.02093 A111 2.13532 -0.00066 0.00037 -0.00458 -0.00427 2.13104 A112 2.06687 -0.00002 -0.00008 -0.00001 -0.00011 2.06676 A113 2.12037 0.00002 -0.00023 -0.00014 -0.00037 2.12000 A114 2.09593 0.00000 0.00031 0.00012 0.00044 2.09637 A115 2.12277 -0.00030 0.00133 0.00417 0.00583 2.12860 A116 2.04535 0.00028 -0.00115 -0.00426 -0.00600 2.03935 A117 2.11393 0.00002 -0.00010 0.00099 0.00094 2.11487 A118 2.08061 0.00014 -0.00038 -0.00077 -0.00125 2.07936 A119 2.09146 -0.00014 0.00036 0.00004 0.00044 2.09191 A120 2.11110 0.00000 0.00003 0.00074 0.00081 2.11191 A121 2.10750 -0.00117 0.00253 -0.01118 -0.00913 2.09837 A122 2.08453 0.00146 -0.00335 0.01122 0.00821 2.09274 A123 2.09116 -0.00030 0.00083 0.00000 0.00088 2.09204 A124 2.08180 -0.00012 0.00041 0.00009 0.00050 2.08230 A125 2.09753 0.00009 -0.00005 0.00026 0.00018 2.09771 A126 2.10386 0.00002 -0.00035 -0.00034 -0.00072 2.10314 A127 2.13291 0.00030 -0.00060 -0.00024 -0.00096 2.13195 A128 2.01715 0.00034 0.00020 0.00382 0.00404 2.02119 A129 2.13309 -0.00064 0.00041 -0.00349 -0.00306 2.13003 A130 2.06573 -0.00005 -0.00012 0.00011 -0.00001 2.06572 A131 2.12035 0.00004 -0.00024 -0.00017 -0.00043 2.11992 A132 2.09710 0.00001 0.00036 0.00006 0.00040 2.09751 D1 0.00619 -0.00018 -0.00124 -0.01183 -0.01316 -0.00697 D2 -3.13001 -0.00029 -0.00411 -0.04207 -0.04640 3.10677 D3 3.13017 0.00055 0.00798 0.08694 0.09442 -3.05860 D4 -0.00604 0.00044 0.00511 0.05671 0.06118 0.05514 D5 -0.00963 0.00015 0.00063 0.00182 0.00261 -0.00702 D6 3.13185 0.00011 -0.00121 -0.01291 -0.01355 3.11830 D7 -3.13237 -0.00060 -0.00923 -0.10379 -0.11343 3.03739 D8 0.00911 -0.00064 -0.01108 -0.11852 -0.12959 -0.12048 D9 3.00633 -0.00012 -0.00241 -0.02332 -0.02420 2.98213 D10 -0.15372 0.00067 0.00725 0.08034 0.08748 -0.06624 D11 0.00217 0.00007 0.00039 0.00609 0.00641 0.00858 D12 -3.13713 0.00000 -0.00134 -0.01406 -0.01522 3.13084 D13 3.13818 0.00018 0.00336 0.03746 0.04026 -3.10474 D14 -0.00111 0.00011 0.00163 0.01731 0.01864 0.01753 D15 -0.00679 0.00009 0.00101 0.00943 0.01048 0.00370 D16 3.13555 0.00008 0.00126 0.01415 0.01537 -3.13227 D17 3.13262 0.00016 0.00267 0.02861 0.03125 -3.11931 D18 -0.00823 0.00015 0.00292 0.03333 0.03614 0.02792 D19 3.14107 0.00007 0.00101 0.01222 0.01324 -3.12887 D20 -0.00039 0.00007 0.00102 0.01180 0.01283 0.01244 D21 0.00175 0.00000 -0.00071 -0.00774 -0.00847 -0.00671 D22 -3.13971 0.00000 -0.00071 -0.00816 -0.00888 3.13460 D23 0.00318 -0.00012 -0.00163 -0.01980 -0.02142 -0.01824 D24 -3.13541 -0.00007 -0.00023 -0.00168 -0.00207 -3.13748 D25 -3.13914 -0.00011 -0.00189 -0.02449 -0.02637 3.11767 D26 0.00545 -0.00006 -0.00048 -0.00637 -0.00702 -0.00157 D27 0.00500 0.00000 0.00079 0.01424 0.01477 0.01977 D28 -3.13648 0.00004 0.00259 0.02857 0.03070 -3.10578 D29 -3.13972 -0.00005 -0.00068 -0.00461 -0.00535 3.13812 D30 0.00198 -0.00002 0.00113 0.00971 0.01058 0.01257 D31 3.09163 0.00051 0.00789 0.08443 0.09239 -3.09916 D32 -0.04156 0.00043 0.00688 0.07881 0.08602 0.04446 D33 -0.05008 0.00047 0.00602 0.06951 0.07573 0.02565 D34 3.09991 0.00039 0.00500 0.06389 0.06936 -3.11391 D35 0.23487 -0.00018 -0.00054 -0.00880 -0.00906 0.22581 D36 2.38766 -0.00003 -0.00049 -0.00293 -0.00354 2.38412 D37 -1.81086 -0.00032 0.00059 -0.00687 -0.00637 -1.81723 D38 -0.00109 0.00003 0.00030 0.00274 0.00304 0.00194 D39 -3.14070 0.00002 0.00009 0.00069 0.00078 -3.13992 D40 3.14038 0.00004 0.00029 0.00311 0.00340 -3.13940 D41 0.00078 0.00002 0.00009 0.00106 0.00114 0.00192 D42 3.14086 -0.00002 -0.00015 -0.00123 -0.00139 3.13947 D43 -0.00062 -0.00003 -0.00015 -0.00159 -0.00173 -0.00235 D44 -0.00007 -0.00001 -0.00006 -0.00055 -0.00061 -0.00068 D45 3.14159 -0.00001 -0.00007 -0.00066 -0.00072 3.14086 D46 -3.14144 0.00000 -0.00009 -0.00078 -0.00087 3.14087 D47 0.00022 -0.00001 -0.00010 -0.00089 -0.00099 -0.00077 D48 -0.00008 0.00001 0.00008 0.00076 0.00084 0.00075 D49 3.14130 0.00000 0.00002 0.00020 0.00022 3.14152 D50 3.14121 0.00001 0.00012 0.00107 0.00119 -3.14079 D51 -0.00059 0.00000 0.00007 0.00051 0.00057 -0.00002 D52 -3.13980 -0.00003 -0.00024 -0.00256 -0.00280 3.14059 D53 -0.00060 -0.00001 0.00001 -0.00009 -0.00008 -0.00068 D54 0.00206 -0.00002 -0.00028 -0.00284 -0.00311 -0.00105 D55 3.14126 -0.00001 -0.00003 -0.00036 -0.00039 3.14086 D56 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D57 -3.14096 0.00000 0.00000 -0.00003 -0.00004 -3.14100 D58 -3.14152 0.00000 0.00002 0.00014 0.00016 -3.14136 D59 0.00055 0.00000 0.00001 0.00009 0.00010 0.00065 D60 0.00024 0.00002 0.00015 0.00153 0.00168 0.00192 D61 -3.14128 0.00002 0.00014 0.00142 0.00156 -3.13972 D62 0.00015 -0.00001 -0.00005 -0.00048 -0.00053 -0.00038 D63 3.14146 -0.00001 -0.00005 -0.00045 -0.00050 3.14096 D64 -3.14123 0.00000 0.00001 0.00008 0.00008 -3.14115 D65 0.00007 0.00000 0.00001 0.00011 0.00012 0.00019 D66 -0.00008 0.00000 0.00003 0.00026 0.00029 0.00021 D67 -3.14134 0.00000 0.00001 0.00012 0.00013 -3.14121 D68 3.14103 0.00000 0.00003 0.00032 0.00035 3.14138 D69 -0.00023 0.00000 0.00002 0.00017 0.00019 -0.00004 D70 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D71 3.14119 0.00000 0.00001 0.00011 0.00013 3.14132 D72 -3.14138 0.00000 -0.00001 -0.00006 -0.00006 -3.14144 D73 -0.00011 0.00000 0.00001 0.00008 0.00009 -0.00002 D74 -3.13195 0.00013 0.00209 0.02578 0.02809 -3.10387 D75 0.00262 0.00021 0.00294 0.03049 0.03341 0.03603 D76 3.13942 -0.00014 -0.00241 -0.02935 -0.03203 3.10739 D77 0.19803 0.00014 0.00020 -0.00020 -0.00005 0.19798 D78 0.00566 -0.00022 -0.00335 -0.03461 -0.03797 -0.03231 D79 -2.93572 0.00006 -0.00075 -0.00546 -0.00600 -2.94172 D80 0.01307 0.00005 0.00116 0.00823 0.00937 0.02244 D81 -3.12881 -0.00001 -0.00093 -0.00723 -0.00816 -3.13697 D82 -3.12790 0.00004 0.00140 0.00884 0.01016 -3.11774 D83 0.01341 -0.00002 -0.00068 -0.00662 -0.00737 0.00604 D84 0.00479 0.00001 -0.00032 -0.00247 -0.00278 0.00201 D85 -3.13917 -0.00002 -0.00028 -0.00275 -0.00304 3.14098 D86 -3.13757 0.00001 -0.00061 -0.00322 -0.00376 -3.14132 D87 0.00166 -0.00001 -0.00058 -0.00349 -0.00401 -0.00235 D88 -0.00983 -0.00011 -0.00131 -0.01372 -0.01502 -0.02485 D89 3.13244 -0.00011 -0.00105 -0.01306 -0.01416 3.11827 D90 -0.02431 -0.00009 -0.00126 -0.00815 -0.00940 -0.03371 D91 3.03525 -0.00021 -0.00337 -0.03513 -0.03811 2.99714 D92 3.11764 -0.00001 0.00139 0.01132 0.01259 3.13023 D93 -0.10598 -0.00013 -0.00073 -0.01566 -0.01613 -0.12211 D94 -0.01166 0.00015 0.00242 0.02478 0.02730 0.01564 D95 2.90639 -0.00014 -0.00009 -0.00620 -0.00620 2.90019 D96 3.12961 0.00007 0.00006 0.00730 0.00758 3.13719 D97 -0.23553 -0.00022 -0.00245 -0.02369 -0.02592 -0.26144 D98 -0.01008 -0.00003 -0.00034 -0.00272 -0.00306 -0.01313 D99 3.13500 -0.00001 0.00013 0.00150 0.00164 3.13664 D100 3.13389 0.00000 -0.00037 -0.00245 -0.00280 3.13109 D101 -0.00422 0.00002 0.00009 0.00177 0.00189 -0.00232 D102 0.01917 0.00007 0.00060 0.00303 0.00359 0.02276 D103 -3.13760 0.00000 -0.00032 -0.00561 -0.00600 3.13958 D104 -3.04032 0.00017 0.00283 0.03122 0.03418 -3.00614 D105 0.08609 0.00011 0.00191 0.02257 0.02459 0.11068 D106 -1.32121 0.00012 0.00523 0.07896 0.08415 -1.23706 D107 2.93337 -0.00025 0.00438 0.06994 0.07401 3.00738 D108 0.75415 0.00015 0.00531 0.06917 0.07411 0.82826 D109 1.73336 0.00004 0.00291 0.04996 0.05302 1.78638 D110 -0.29525 -0.00033 0.00206 0.04094 0.04288 -0.25236 D111 -2.47446 0.00008 0.00298 0.04017 0.04298 -2.43148 D112 -0.00213 0.00000 0.00018 0.00243 0.00262 0.00049 D113 -3.12856 0.00006 0.00108 0.01105 0.01215 -3.11642 D114 3.13598 -0.00002 -0.00028 -0.00179 -0.00206 3.13392 D115 0.00954 0.00004 0.00062 0.00683 0.00747 0.01702 D116 -0.24019 0.00006 -0.00372 -0.02998 -0.03386 -0.27405 D117 -3.12934 0.00039 -0.00101 0.00555 0.00440 -3.12494 D118 -2.12141 0.00056 -0.00518 -0.02817 -0.03346 -2.15487 D119 1.27262 0.00089 -0.00247 0.00735 0.00480 1.27742 D120 1.63240 -0.00111 0.00073 -0.03201 -0.03117 1.60124 D121 -1.25675 -0.00078 0.00344 0.00352 0.00710 -1.24965 D122 2.95163 -0.00005 -0.00292 -0.02924 -0.03172 2.91992 D123 -0.27170 -0.00036 -0.00415 -0.04328 -0.04712 -0.31882 D124 -1.54193 -0.00086 -0.00025 -0.03348 -0.03357 -1.57550 D125 1.51792 -0.00117 -0.00149 -0.04752 -0.04898 1.46894 D126 0.99407 0.00092 -0.00679 -0.02859 -0.03526 0.95881 D127 -2.22926 0.00061 -0.00803 -0.04263 -0.05067 -2.27994 D128 2.93728 -0.00068 -0.00002 -0.02762 -0.02780 2.90948 D129 -0.20055 -0.00045 -0.00164 -0.03991 -0.04177 -0.24232 D130 1.17693 0.00041 -0.00364 -0.02136 -0.02520 1.15173 D131 -1.96089 0.00063 -0.00526 -0.03365 -0.03917 -2.00007 D132 -1.39663 -0.00124 0.00191 -0.02880 -0.02680 -1.42343 D133 1.74872 -0.00101 0.00029 -0.04109 -0.04077 1.70795 D134 -2.91351 -0.00049 -0.00613 -0.06877 -0.07475 -2.98826 D135 1.15701 -0.00058 -0.00803 -0.09984 -0.10785 1.04917 D136 -0.81093 -0.00008 -0.00602 -0.07661 -0.08269 -0.89362 D137 -3.02359 -0.00017 -0.00792 -0.10768 -0.11579 -3.13938 D138 1.19812 -0.00027 -0.00507 -0.07322 -0.07815 1.11997 D139 -1.01455 -0.00036 -0.00697 -0.10429 -0.11124 -1.12579 D140 -0.72398 0.00013 -0.00065 -0.02482 -0.02565 -0.74963 D141 -2.76762 -0.00014 -0.00227 -0.03594 -0.03846 -2.80608 D142 1.44882 -0.00001 -0.00215 -0.03438 -0.03672 1.41210 D143 1.49602 -0.00003 -0.00006 0.00080 0.00076 1.49678 D144 -0.54763 -0.00030 -0.00169 -0.01031 -0.01205 -0.55968 D145 -2.61437 -0.00016 -0.00156 -0.00875 -0.01031 -2.62468 D146 -0.69753 0.00004 -0.00109 -0.01228 -0.01299 -0.71052 D147 1.34498 0.00009 -0.00093 -0.00937 -0.00995 1.33503 D148 -2.77236 0.00003 -0.00005 -0.00262 -0.00207 -2.77443 D149 -2.89898 -0.00001 -0.00230 -0.03973 -0.04222 -2.94120 D150 -0.85647 0.00003 -0.00215 -0.03683 -0.03918 -0.89564 D151 1.30938 -0.00002 -0.00127 -0.03007 -0.03130 1.27808 D152 -2.55560 -0.00002 0.00262 0.02455 0.02698 -2.52861 D153 0.64868 -0.00018 -0.00080 -0.01805 -0.01917 0.62951 D154 -0.36651 -0.00007 0.00106 0.01563 0.01663 -0.34987 D155 2.83777 -0.00023 -0.00236 -0.02697 -0.02952 2.80825 D156 1.65561 -0.00015 0.00177 0.02181 0.02354 1.67915 D157 -1.42331 -0.00030 -0.00165 -0.02079 -0.02261 -1.44592 D158 -2.70182 0.00025 0.00290 0.04466 0.04730 -2.65451 D159 0.49033 0.00023 0.00109 0.02443 0.02538 0.51571 D160 1.51290 0.00034 0.00487 0.05831 0.06314 1.57604 D161 -1.57814 0.00032 0.00306 0.03808 0.04121 -1.53693 D162 -0.51247 0.00021 0.00396 0.05337 0.05727 -0.45520 D163 2.67967 0.00019 0.00216 0.03313 0.03535 2.71502 D164 -3.06227 -0.00014 -0.00392 -0.04359 -0.04758 -3.10985 D165 0.07398 -0.00007 -0.00227 -0.02811 -0.03045 0.04353 D166 0.01349 0.00004 -0.00033 0.00119 0.00090 0.01439 D167 -3.13344 0.00011 0.00132 0.01668 0.01803 -3.11541 D168 -0.15983 -0.00012 0.00280 0.03219 0.03502 -0.12481 D169 3.06301 0.00013 0.00421 0.04590 0.05026 3.11327 D170 3.04354 -0.00026 -0.00060 -0.00973 -0.01046 3.03308 D171 -0.01681 -0.00001 0.00081 0.00399 0.00479 -0.01202 D172 -0.00019 -0.00005 -0.00057 -0.00752 -0.00812 -0.00831 D173 -3.14151 0.00004 0.00080 0.00631 0.00710 -3.13441 D174 -3.13638 -0.00012 -0.00224 -0.02316 -0.02544 3.12137 D175 0.00548 -0.00003 -0.00086 -0.00934 -0.01021 -0.00474 D176 -3.05260 0.00034 0.00074 0.01129 0.01212 -3.04048 D177 0.09534 0.00012 -0.00116 -0.00654 -0.00764 0.08770 D178 0.00677 0.00001 -0.00040 -0.00274 -0.00317 0.00359 D179 -3.12847 -0.00021 -0.00230 -0.02056 -0.02294 3.13177 D180 -0.00932 0.00004 0.00096 0.00867 0.00962 0.00030 D181 3.13829 0.00011 0.00143 0.01382 0.01526 -3.12963 D182 3.13201 -0.00004 -0.00042 -0.00521 -0.00565 3.12636 D183 -0.00357 0.00002 0.00005 -0.00006 -0.00001 -0.00358 D184 0.00632 -0.00002 -0.00049 -0.00364 -0.00409 0.00223 D185 -3.14120 -0.00009 -0.00095 -0.00873 -0.00966 3.13233 D186 3.14113 0.00021 0.00153 0.01541 0.01694 -3.12511 D187 -0.00639 0.00014 0.00107 0.01033 0.01138 0.00499 D188 -3.07075 -0.00012 -0.00241 -0.02023 -0.02251 -3.09326 D189 0.06419 -0.00006 -0.00197 -0.01861 -0.02051 0.04369 D190 0.01831 -0.00009 -0.00055 0.00065 0.00017 0.01848 D191 -3.12993 -0.00004 -0.00012 0.00227 0.00217 -3.12776 D192 -0.07128 0.00039 0.00210 0.01887 0.02072 -0.05056 D193 3.06653 0.00017 0.00373 0.03123 0.03470 3.10123 D194 3.12059 0.00039 0.00026 -0.00135 -0.00117 3.11942 D195 -0.02478 0.00017 0.00189 0.01100 0.01281 -0.01197 D196 -0.00223 -0.00002 -0.00073 -0.00800 -0.00873 -0.01096 D197 3.13822 0.00005 0.00036 0.00155 0.00188 3.14010 D198 -3.13710 -0.00007 -0.00117 -0.00964 -0.01075 3.13533 D199 0.00335 0.00000 -0.00009 -0.00009 -0.00015 0.00320 D200 -3.13000 -0.00035 -0.00037 -0.00334 -0.00353 -3.13353 D201 0.01954 -0.00043 -0.00158 -0.01637 -0.01785 0.00169 D202 0.01532 -0.00013 -0.00198 -0.01549 -0.01742 -0.00210 D203 -3.11833 -0.00021 -0.00318 -0.02852 -0.03174 3.13312 D204 -0.00686 0.00005 0.00066 0.00390 0.00451 -0.00234 D205 3.13518 0.00007 0.00132 0.01198 0.01328 -3.13472 D206 3.13589 -0.00002 -0.00043 -0.00569 -0.00613 3.12976 D207 -0.00526 0.00000 0.00023 0.00240 0.00264 -0.00262 D208 0.00056 0.00002 0.00069 0.00793 0.00864 0.00920 D209 -3.14147 0.00000 0.00005 -0.00005 -0.00001 -3.14148 D210 3.13368 0.00011 0.00198 0.02186 0.02388 -3.12562 D211 -0.00835 0.00009 0.00133 0.01388 0.01523 0.00688 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.397634 0.001800 NO RMS Displacement 0.070857 0.001200 NO Predicted change in Energy=-5.431673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121012 0.169262 -0.294704 2 6 0 2.490719 -0.239154 -0.249326 3 6 0 3.545943 0.674361 -0.181733 4 6 0 3.223188 2.125907 -0.145170 5 6 0 1.853007 2.517560 -0.176127 6 6 0 0.776022 1.574549 -0.262809 7 1 0 2.703536 -1.301550 -0.242126 8 1 0 1.653994 3.581226 -0.152129 9 8 0 4.137814 2.973511 -0.094795 10 1 0 5.813935 2.095315 -0.019126 11 8 0 0.253105 -0.775989 -0.259589 12 6 0 4.874584 0.280743 -0.125085 13 6 0 7.104753 0.299064 -0.011387 14 6 0 6.650559 -1.015397 -0.075579 15 6 0 8.459038 0.580168 0.065567 16 6 0 7.492086 -2.103657 -0.068275 17 6 0 9.326498 -0.510867 0.073936 18 1 0 8.827370 1.598286 0.116051 19 6 0 8.857320 -1.823383 0.008604 20 1 0 7.111077 -3.116503 -0.119826 21 1 0 10.394793 -0.333086 0.132621 22 1 0 9.566474 -2.643618 0.017475 23 6 0 -0.549169 2.012507 -0.332945 24 6 0 -2.194789 3.465139 -0.371537 25 6 0 -2.725241 2.182471 -0.400877 26 6 0 -2.971773 4.602148 -0.368941 27 6 0 -4.097619 1.966748 -0.456524 28 6 0 -4.353306 4.394989 -0.395478 29 1 0 -2.536405 5.593800 -0.345218 30 6 0 -4.899703 3.110571 -0.438409 31 1 0 -5.019109 5.250762 -0.390225 32 1 0 -5.979718 3.001363 -0.481694 33 7 0 5.963134 1.086818 -0.044077 34 8 0 -0.822670 3.351286 -0.349360 35 8 0 5.268677 -1.017041 -0.144175 36 30 0 -1.673842 -0.624741 -0.057479 37 7 0 -1.672498 1.286618 -0.388575 38 6 0 -4.657879 0.585804 -0.673631 39 1 0 -4.459451 0.277528 -1.707299 40 1 0 -5.751842 0.598083 -0.550347 41 7 0 -4.051535 -0.450798 0.186001 42 6 0 -4.482126 -1.791075 -0.209957 43 1 0 -5.557964 -1.828370 -0.431978 44 1 0 -4.305435 -2.476854 0.626220 45 6 0 -4.230242 -0.190578 1.610750 46 1 0 -4.079460 0.883717 1.762628 47 1 0 -5.247405 -0.422587 1.960268 48 6 0 -3.685701 -2.296114 -1.393269 49 6 0 -4.242963 -3.092051 -2.382251 50 7 0 -2.390305 -1.946532 -1.428199 51 6 0 -3.435253 -3.547228 -3.417701 52 1 0 -5.297697 -3.341647 -2.346112 53 6 0 -1.609362 -2.381217 -2.426502 54 6 0 -2.094395 -3.186853 -3.442911 55 1 0 -3.854075 -4.165664 -4.204690 56 1 0 -0.576269 -2.051639 -2.395368 57 1 0 -1.436003 -3.512860 -4.239241 58 6 0 -3.211666 -0.932696 2.449430 59 6 0 -3.477152 -1.319425 3.756033 60 7 0 -2.020986 -1.172672 1.883333 61 6 0 -2.479955 -1.946162 4.491538 62 1 0 -4.452686 -1.125963 4.188783 63 6 0 -1.057539 -1.784735 2.588011 64 6 0 -1.244989 -2.183481 3.899452 65 1 0 -2.668482 -2.254311 5.514652 66 1 0 -0.123037 -1.953399 2.063012 67 1 0 -0.444410 -2.675468 4.438876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250262 0.0422609 0.0386402 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5727.6613392931 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.03D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010994 -0.003250 -0.001187 Ang= 1.32 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82249364 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876459D+02 **** Warning!!: The largest beta MO coefficient is 0.23876459D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 70 NMult 66 NNew 4 Iteration 13 Dimension 74 NMult 70 NNew 4 Iteration 14 Dimension 78 NMult 74 NNew 4 Iteration 15 Dimension 82 NMult 78 NNew 4 Iteration 16 Dimension 86 NMult 82 NNew 4 Iteration 17 Dimension 90 NMult 86 NNew 4 Iteration 18 Dimension 94 NMult 90 NNew 4 Iteration 19 Dimension 98 NMult 94 NNew 4 Iteration 20 Dimension 102 NMult 98 NNew 4 Iteration 21 Dimension 104 NMult 102 NNew 2 Iteration 22 Dimension 106 NMult 104 NNew 2 Iteration 23 Dimension 108 NMult 106 NNew 2 Iteration 24 Dimension 110 NMult 108 NNew 2 Iteration 25 Dimension 112 NMult 110 NNew 2 Iteration 26 Dimension 114 NMult 112 NNew 2 Iteration 27 Dimension 116 NMult 114 NNew 2 Iteration 28 Dimension 118 NMult 116 NNew 2 Iteration 29 Dimension 120 NMult 118 NNew 2 Iteration 30 Dimension 122 NMult 120 NNew 2 Iteration 31 Dimension 124 NMult 122 NNew 2 Iteration 32 Dimension 126 NMult 124 NNew 2 Iteration 33 Dimension 128 NMult 126 NNew 2 Iteration 34 Dimension 130 NMult 128 NNew 2 Iteration 35 Dimension 132 NMult 130 NNew 2 Iteration 36 Dimension 134 NMult 132 NNew 2 Iteration 37 Dimension 136 NMult 134 NNew 2 Iteration 38 Dimension 138 NMult 136 NNew 2 Iteration 39 Dimension 140 NMult 138 NNew 2 Iteration 40 Dimension 142 NMult 140 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.103 Y2= 0.103 X2-Y2-1=-1.11D-14 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.042 Y2= 0.042 X2-Y2-1= 4.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.061 Y2= 0.061 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0004 0.0001 0.0000 0.0000 0.0000 2 1.7175 -1.2740 0.0351 4.5742 0.1877 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0009 0.0001 0.0000 0.0000 0.0000 2 -0.1007 0.0898 -0.0013 0.0182 0.1972 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0005 0.0010 0.0076 2 0.0620 0.0694 0.5434 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0079 -0.0080 0.0016 0.0053 -0.0047 0.0002 2 -1.0981 0.4352 0.0226 0.2556 0.0368 -0.0397 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0130 0.0075 0.0104 0.0016 90.00 2 10.7036 -15.0562 -4.0401 -2.7975 90.56 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0001 0.0000 0.0000 0.0000 2 -75.2541 62.4861 -13.5044 -8.7575 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1729 -0.1144 0.0000 0.2874 0.1916 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6694 eV -1852.18 nm f=-0.0000 =2.000 159A ->160A 0.69884 159A ->165A -0.12648 159B ->160B -0.69883 159B ->165B 0.12661 159A <-160A 0.18651 159B <-160B -0.18652 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84709349 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6748 eV 740.30 nm f=0.1877 =0.000 159A ->160A 0.71055 159B ->160B 0.71055 159A <-160A -0.11577 159B <-160B -0.11577 Excited State 3: 3.000-A 2.3930 eV 518.10 nm f=0.0000 =2.000 151A ->160A -0.12223 156A ->160A 0.16437 156A ->165A 0.10997 157A ->160A 0.53771 159A ->160A -0.12562 159A ->165A -0.13811 159A ->169A 0.11651 159A ->173A -0.12325 159A ->174A 0.20097 151B ->160B 0.12223 156B ->160B -0.16437 156B ->165B -0.10997 157B ->160B -0.53771 159B ->160B 0.12562 159B ->165B 0.13811 159B ->169B -0.11651 159B ->173B 0.12325 159B ->174B -0.20097 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.62D-04 Max=5.73D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.19D-04 Max=1.22D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.80D-04 Max=4.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.53D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.33D-04 Max=2.35D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.95D-05 Max=3.29D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.89D-05 Max=4.43D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.02D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.20D-06 Max=9.60D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.97D-06 Max=8.19D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-06 Max=7.47D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.39D-06 Max=6.43D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.00D-06 Max=2.09D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.16D-06 Max=8.29D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.05D-07 Max=5.15D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.26D-07 Max=1.58D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.49D-07 Max=8.67D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.97D-08 Max=6.78D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.52D-08 Max=3.35D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.12D-08 Max=2.19D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.87D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.12D-09 Max=4.50D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.01D-09 Max=2.42D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.42D-09 Max=1.43D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.27D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=7.25D-10 Max=8.81D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=4.62D-10 Max=5.40D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.90D-10 Max=2.96D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.62D-10 Max=1.36D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=7.85D-11 Max=6.03D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=5.13D-11 Max=3.91D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=2.76D-11 Max=1.98D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.48D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=8.28D-12 Max=5.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001658379 -0.006256595 0.011973090 2 6 0.000416080 0.002249084 -0.001923544 3 6 -0.000453088 0.000653919 0.000120640 4 6 0.006693867 -0.001230674 -0.001001096 5 6 -0.002689807 -0.001379420 -0.002301392 6 6 0.001764479 0.002868207 -0.003283705 7 1 -0.003321653 -0.000330651 -0.000754309 8 1 0.000015231 0.000167490 0.000266019 9 8 -0.004755389 0.002759191 0.000948309 10 1 0.002403399 -0.001885150 -0.000392958 11 8 0.000211496 -0.001333080 -0.004230395 12 6 -0.000894893 0.003992631 -0.000114793 13 6 -0.000140413 -0.000135711 0.000014131 14 6 0.001073361 -0.000267974 0.000095661 15 6 -0.000348278 -0.000232467 -0.000058823 16 6 -0.000155028 0.000174204 -0.000001134 17 6 -0.000018700 -0.000284863 0.000008147 18 1 -0.000035797 0.000013898 -0.000012766 19 6 0.000224294 0.000072583 0.000031144 20 1 -0.000005743 -0.000048491 -0.000016170 21 1 -0.000012669 0.000094422 0.000005287 22 1 -0.000099955 -0.000060366 -0.000020866 23 6 0.002946403 0.001014465 -0.001420320 24 6 0.000012116 0.000737546 0.000993379 25 6 0.001551720 -0.000003835 -0.002150229 26 6 0.000363206 -0.000191557 0.000196045 27 6 -0.000799971 0.000350767 -0.002448586 28 6 -0.000124804 -0.000478888 0.000088304 29 1 -0.000113490 0.000164531 -0.000100908 30 6 0.000232090 0.000612853 -0.000300898 31 1 0.000339644 0.000152356 0.000081795 32 1 0.000159192 -0.000325488 0.000129402 33 7 -0.000142783 -0.001357425 0.000186531 34 8 -0.000498728 0.000657106 0.002206308 35 8 -0.000017707 0.001565748 -0.000083804 36 30 -0.008200355 0.001719173 -0.000190875 37 7 -0.000513519 -0.001904709 0.000991306 38 6 -0.000356682 -0.000391369 0.000886185 39 1 -0.000518907 0.000087837 -0.000096783 40 1 0.000132564 0.000216744 0.000394377 41 7 0.000230225 0.000058385 0.002001956 42 6 0.001045387 0.000330415 -0.000083080 43 1 0.000068635 -0.000221952 -0.000063818 44 1 -0.000337512 0.000599922 0.000512497 45 6 0.000131629 0.000280820 0.000425844 46 1 -0.000697265 -0.000248846 0.000382196 47 1 0.000282459 -0.000296236 -0.000032319 48 6 -0.000206283 0.001883360 -0.001527456 49 6 0.000347311 -0.000185508 -0.000057199 50 7 0.001868236 -0.001383360 -0.000502593 51 6 -0.000254451 0.000206548 -0.000313257 52 1 0.000068792 -0.000356885 0.000291398 53 6 -0.000844552 0.000384852 -0.000260001 54 6 0.000169852 -0.000275002 0.000129966 55 1 0.000008880 -0.000147530 0.000077025 56 1 0.000284769 -0.000622287 0.000437356 57 1 0.000077233 -0.000060733 0.000115197 58 6 -0.001332201 -0.000227868 -0.000761705 59 6 0.000364205 0.000364279 0.000208563 60 7 0.003511857 -0.002968103 -0.000399731 61 6 -0.000031368 -0.000122587 0.000039952 62 1 0.000003387 -0.000001927 -0.000069138 63 6 -0.001124358 0.000001995 0.000462261 64 6 -0.000081368 -0.000217383 -0.000005402 65 1 0.000035517 0.000125281 0.000062479 66 1 0.000397424 0.000796746 0.000244247 67 1 0.000034398 0.000077561 -0.000026942 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973090 RMS 0.001626611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004170029 RMS 0.000787608 Search for a local minimum. Step number 4 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.95D-03 DEPred=-5.43D-04 R=-3.59D+00 Trust test=-3.59D+00 RLast= 4.97D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00870 0.01070 0.01156 0.01520 0.01555 Eigenvalues --- 0.01573 0.01610 0.01632 0.01681 0.01763 Eigenvalues --- 0.01800 0.01862 0.02008 0.02024 0.02044 Eigenvalues --- 0.02059 0.02070 0.02090 0.02114 0.02118 Eigenvalues --- 0.02132 0.02138 0.02140 0.02147 0.02150 Eigenvalues --- 0.02157 0.02162 0.02168 0.02172 0.02208 Eigenvalues --- 0.02219 0.02223 0.02227 0.02237 0.02238 Eigenvalues --- 0.02239 0.02240 0.02244 0.02253 0.02257 Eigenvalues --- 0.02259 0.02263 0.02268 0.02278 0.02299 Eigenvalues --- 0.02326 0.02344 0.02346 0.02370 0.02392 Eigenvalues --- 0.02394 0.02551 0.02639 0.02927 0.03125 Eigenvalues --- 0.03271 0.04702 0.05005 0.05102 0.06490 Eigenvalues --- 0.06611 0.06973 0.07138 0.07886 0.08847 Eigenvalues --- 0.09767 0.09831 0.10113 0.10225 0.11409 Eigenvalues --- 0.12622 0.12963 0.14012 0.14888 0.15186 Eigenvalues --- 0.15331 0.15989 0.15996 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16467 0.17516 0.17727 Eigenvalues --- 0.18304 0.20418 0.21105 0.21997 0.22000 Eigenvalues --- 0.22001 0.22111 0.22211 0.22418 0.22612 Eigenvalues --- 0.22654 0.22733 0.23446 0.23571 0.23778 Eigenvalues --- 0.23895 0.24290 0.24529 0.24562 0.24583 Eigenvalues --- 0.24704 0.24742 0.24925 0.24987 0.24999 Eigenvalues --- 0.25461 0.26162 0.29583 0.30064 0.30611 Eigenvalues --- 0.33210 0.33581 0.33662 0.33781 0.34089 Eigenvalues --- 0.34191 0.34201 0.34421 0.34601 0.35282 Eigenvalues --- 0.35283 0.35307 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35458 0.35460 0.35476 0.35479 Eigenvalues --- 0.35490 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35614 0.35618 0.37168 0.37504 0.38802 Eigenvalues --- 0.39124 0.39788 0.41085 0.42671 0.42930 Eigenvalues --- 0.43044 0.43211 0.43291 0.43538 0.43893 Eigenvalues --- 0.44001 0.44131 0.44501 0.44972 0.45845 Eigenvalues --- 0.46112 0.46613 0.46840 0.47491 0.47512 Eigenvalues --- 0.47580 0.47860 0.48047 0.48068 0.48141 Eigenvalues --- 0.48244 0.48775 0.48922 0.50626 0.51749 Eigenvalues --- 0.52188 0.53633 0.53851 0.55285 0.55882 Eigenvalues --- 0.56213 0.56885 0.64125 0.804081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.03397456D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.32510 0.67490 Iteration 1 RMS(Cart)= 0.05473094 RMS(Int)= 0.00067401 Iteration 2 RMS(Cart)= 0.00185849 RMS(Int)= 0.00007172 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00007172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007172 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70235 -0.00180 -0.00295 0.00714 0.00423 2.70657 R2 2.73513 0.00178 0.00375 -0.00337 0.00053 2.73565 R3 2.42592 0.00278 -0.00184 -0.00142 -0.00322 2.42270 R4 2.64060 0.00391 0.00801 -0.00223 0.00574 2.64634 R5 2.04757 -0.00029 -0.00080 0.00031 -0.00048 2.04709 R6 2.81086 -0.00145 -0.00414 0.00288 -0.00135 2.80952 R7 2.62082 -0.00159 -0.00443 -0.00111 -0.00557 2.61525 R8 2.69360 0.00043 0.00175 0.00147 0.00318 2.69679 R9 2.35838 -0.00062 -0.00178 -0.00158 -0.00335 2.35503 R10 2.71008 -0.00192 -0.00242 0.00616 0.00377 2.71385 R11 2.04542 0.00017 0.00057 -0.00050 0.00007 2.04549 R12 2.64079 -0.00176 -0.00256 -0.00490 -0.00741 2.63338 R13 3.57869 0.00291 0.00000 0.00000 0.00000 3.57869 R14 1.92710 -0.00051 -0.00130 0.00015 -0.00114 1.92596 R15 3.67252 0.00318 -0.01022 0.03275 0.02251 3.69502 R16 2.56423 -0.00097 0.00083 -0.00053 0.00028 2.56451 R17 2.56329 -0.00073 -0.00023 0.00046 0.00023 2.56352 R18 2.63088 -0.00082 -0.00064 -0.00056 -0.00119 2.62969 R19 2.61782 -0.00031 -0.00045 -0.00047 -0.00092 2.61690 R20 2.62183 0.00027 0.00077 -0.00091 -0.00014 2.62169 R21 2.59968 -0.00018 -0.00008 -0.00083 -0.00092 2.59877 R22 2.61460 0.00008 0.00083 -0.00051 0.00032 2.61492 R23 2.63406 0.00018 0.00032 0.00040 0.00071 2.63477 R24 2.04822 0.00000 -0.00002 0.00009 0.00007 2.04829 R25 2.63773 -0.00005 -0.00008 0.00053 0.00045 2.63818 R26 2.04727 0.00005 0.00009 0.00006 0.00015 2.04741 R27 2.63689 -0.00012 -0.00039 -0.00026 -0.00064 2.63625 R28 2.04955 0.00000 0.00003 -0.00001 0.00002 2.04957 R29 2.04908 -0.00002 0.00001 -0.00008 -0.00007 2.04901 R30 2.58237 0.00045 -0.00094 0.00335 0.00239 2.58476 R31 2.52961 0.00191 -0.00060 0.00779 0.00722 2.53683 R32 2.62358 0.00064 0.00188 -0.00010 0.00181 2.62538 R33 2.60241 -0.00045 -0.00037 -0.00174 -0.00212 2.60028 R34 2.60218 -0.00066 -0.00041 -0.00063 -0.00110 2.60107 R35 2.62737 0.00083 0.00189 -0.00044 0.00147 2.62884 R36 2.61232 0.00005 0.00164 -0.00216 -0.00048 2.61184 R37 2.64038 -0.00019 -0.00161 0.00184 0.00019 2.64057 R38 2.04709 0.00010 0.00016 0.00005 0.00021 2.04730 R39 2.64021 -0.00009 -0.00012 0.00141 0.00129 2.64150 R40 2.84593 0.00023 0.00231 -0.00021 0.00206 2.84799 R41 2.63894 -0.00010 -0.00047 -0.00158 -0.00209 2.63685 R42 2.04900 -0.00008 -0.00011 -0.00008 -0.00019 2.04881 R43 2.05297 -0.00014 -0.00015 -0.00002 -0.00017 2.05280 R44 3.66574 0.00036 0.01231 -0.01495 -0.00270 3.66304 R45 3.84471 0.00020 -0.00717 -0.00053 -0.00771 3.83700 R46 3.86701 0.00054 0.00108 -0.00029 0.00082 3.86784 R47 2.07257 -0.00002 -0.00008 0.00007 -0.00001 2.07256 R48 2.08051 -0.00009 0.00007 -0.00030 -0.00023 2.08027 R49 2.79089 0.00103 0.00009 0.00214 0.00225 2.79314 R50 2.76348 -0.00074 0.00171 -0.00022 0.00151 2.76500 R51 2.75768 -0.00022 -0.00018 0.00056 0.00037 2.75805 R52 2.07707 -0.00005 0.00001 -0.00007 -0.00006 2.07702 R53 2.07070 -0.00006 -0.00006 0.00003 -0.00002 2.07068 R54 2.85942 0.00090 0.00001 0.00171 0.00170 2.86112 R55 2.07002 -0.00028 -0.00005 -0.00023 -0.00029 2.06973 R56 2.07922 -0.00021 -0.00003 -0.00023 -0.00026 2.07896 R57 2.86069 -0.00026 0.00033 0.00000 0.00032 2.86100 R58 2.61994 0.00013 0.00007 0.00016 0.00022 2.62016 R59 2.53638 -0.00033 -0.00163 0.00017 -0.00148 2.53490 R60 2.62647 0.00000 0.00009 -0.00008 0.00001 2.62649 R61 2.04935 0.00002 0.00004 0.00001 0.00005 2.04939 R62 2.53211 -0.00029 -0.00017 -0.00024 -0.00041 2.53170 R63 2.62421 0.00005 0.00018 0.00033 0.00052 2.62473 R64 2.05035 0.00002 0.00003 -0.00002 0.00002 2.05037 R65 2.61670 -0.00001 0.00004 -0.00023 -0.00018 2.61652 R66 2.05005 0.00011 0.00020 0.00003 0.00023 2.05028 R67 2.04746 -0.00002 -0.00003 -0.00003 -0.00005 2.04740 R68 2.62342 0.00004 0.00026 0.00011 0.00038 2.62380 R69 2.53235 0.00098 0.00107 0.00043 0.00155 2.53390 R70 2.62405 -0.00010 -0.00029 -0.00009 -0.00040 2.62365 R71 2.04960 -0.00003 0.00003 -0.00003 0.00001 2.04961 R72 2.53493 -0.00038 0.00016 -0.00042 -0.00023 2.53469 R73 2.62667 -0.00014 -0.00033 0.00019 -0.00017 2.62650 R74 2.05038 0.00001 0.00003 -0.00002 0.00001 2.05039 R75 2.61440 0.00003 -0.00018 -0.00015 -0.00034 2.61406 R76 2.05047 0.00010 0.00023 -0.00003 0.00020 2.05067 R77 2.04751 -0.00003 -0.00004 -0.00003 -0.00007 2.04744 A1 2.10007 -0.00334 -0.01209 0.00196 -0.01039 2.08968 A2 2.02239 0.00373 0.01354 0.00004 0.01308 2.03547 A3 2.15696 -0.00013 0.00100 0.00000 0.00106 2.15802 A4 2.13902 0.00112 0.00272 0.00383 0.00663 2.14565 A5 2.05824 -0.00401 -0.01420 -0.01265 -0.02683 2.03142 A6 2.08559 0.00289 0.01169 0.00879 0.02051 2.10610 A7 2.06610 0.00109 0.00710 -0.00534 0.00175 2.06785 A8 2.14109 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-0.00032 -0.00820 -0.00313 -0.01134 -3.12776 D114 3.13392 0.00014 0.00139 0.00123 0.00262 3.13654 D115 0.01702 -0.00019 -0.00504 -0.00159 -0.00664 0.01038 D116 -0.27405 0.00057 0.02285 0.00130 0.02422 -0.24983 D117 -3.12494 0.00013 -0.00297 0.00445 0.00154 -3.12340 D118 -2.15487 0.00092 0.02258 0.01109 0.03374 -2.12113 D119 1.27742 0.00049 -0.00324 0.01424 0.01106 1.28849 D120 1.60124 -0.00048 0.02104 -0.01483 0.00610 1.60733 D121 -1.24965 -0.00092 -0.00479 -0.01168 -0.01658 -1.26623 D122 2.91992 0.00022 0.02141 -0.00147 0.01986 2.93978 D123 -0.31882 0.00030 0.03180 -0.00805 0.02374 -0.29508 D124 -1.57550 -0.00037 0.02266 -0.01124 0.01140 -1.56410 D125 1.46894 -0.00028 0.03306 -0.01782 0.01528 1.48422 D126 0.95881 0.00150 0.02380 0.01791 0.04170 1.00051 D127 -2.27994 0.00159 0.03420 0.01134 0.04558 -2.23435 D128 2.90948 -0.00009 0.01876 -0.00766 0.01108 2.92055 D129 -0.24232 0.00007 0.02819 -0.00401 0.02421 -0.21811 D130 1.15173 0.00058 0.01701 0.00373 0.02089 1.17262 D131 -2.00007 0.00073 0.02644 0.00738 0.03403 -1.96604 D132 -1.42343 -0.00087 0.01809 -0.02282 -0.00477 -1.42820 D133 1.70795 -0.00071 0.02752 -0.01916 0.00837 1.71632 D134 -2.98826 0.00087 0.05045 -0.00177 0.04868 -2.93958 D135 1.04917 0.00119 0.07279 -0.00553 0.06730 1.11647 D136 -0.89362 0.00045 0.05581 0.00017 0.05601 -0.83761 D137 -3.13938 0.00076 0.07815 -0.00359 0.07463 -3.06475 D138 1.11997 0.00039 0.05274 -0.00168 0.05104 1.17101 D139 -1.12579 0.00071 0.07508 -0.00545 0.06966 -1.05614 D140 -0.74963 -0.00042 0.01731 0.00033 0.01770 -0.73193 D141 -2.80608 0.00012 0.02596 0.00046 0.02649 -2.77959 D142 1.41210 -0.00037 0.02478 -0.00113 0.02369 1.43579 D143 1.49678 0.00020 -0.00051 0.00339 0.00289 1.49966 D144 -0.55968 0.00074 0.00813 0.00353 0.01168 -0.54800 D145 -2.62468 0.00025 0.00696 0.00194 0.00888 -2.61580 D146 -0.71052 0.00003 0.00877 0.00014 0.00879 -0.70173 D147 1.33503 0.00008 0.00672 0.00053 0.00715 1.34218 D148 -2.77443 -0.00024 0.00140 -0.00013 0.00107 -2.77336 D149 -2.94120 0.00017 0.02849 -0.00167 0.02692 -2.91428 D150 -0.89564 0.00022 0.02644 -0.00128 0.02527 -0.87037 D151 1.27808 -0.00010 0.02112 -0.00194 0.01920 1.29728 D152 -2.52861 -0.00050 -0.01821 -0.00507 -0.02314 -2.55176 D153 0.62951 -0.00005 0.01294 -0.00275 0.01035 0.63985 D154 -0.34987 -0.00015 -0.01122 -0.00568 -0.01687 -0.36674 D155 2.80825 0.00029 0.01992 -0.00336 0.01662 2.82487 D156 1.67915 -0.00015 -0.01589 -0.00656 -0.02240 1.65674 D157 -1.44592 0.00029 0.01526 -0.00424 0.01108 -1.43483 D158 -2.65451 -0.00046 -0.03192 0.00011 -0.03165 -2.68616 D159 0.51571 -0.00015 -0.01713 -0.00154 -0.01855 0.49716 D160 1.57604 -0.00067 -0.04261 0.00113 -0.04143 1.53461 D161 -1.53693 -0.00036 -0.02781 -0.00052 -0.02833 -1.56525 D162 -0.45520 -0.00050 -0.03865 0.00075 -0.03784 -0.49305 D163 2.71502 -0.00019 -0.02385 -0.00090 -0.02474 2.69027 D164 -3.10985 0.00035 0.03211 -0.00118 0.03090 -3.07895 D165 0.04353 0.00007 0.02055 -0.00147 0.01908 0.06261 D166 0.01439 -0.00011 -0.00061 -0.00361 -0.00426 0.01014 D167 -3.11541 -0.00039 -0.01217 -0.00390 -0.01608 -3.13149 D168 -0.12481 -0.00018 -0.02363 -0.00392 -0.02749 -0.15230 D169 3.11327 -0.00032 -0.03392 0.00213 -0.03177 3.08150 D170 3.03308 0.00025 0.00706 -0.00163 0.00551 3.03859 D171 -0.01202 0.00012 -0.00323 0.00442 0.00123 -0.01080 D172 -0.00831 0.00011 0.00548 0.00098 0.00647 -0.00184 D173 -3.13441 -0.00018 -0.00479 -0.00047 -0.00525 -3.13966 D174 3.12137 0.00040 0.01717 0.00126 0.01842 3.13978 D175 -0.00474 0.00010 0.00689 -0.00019 0.00670 0.00196 D176 -3.04048 -0.00016 -0.00818 0.00446 -0.00381 -3.04428 D177 0.08770 0.00036 0.00516 0.00561 0.01073 0.09843 D178 0.00359 -0.00013 0.00214 -0.00260 -0.00047 0.00312 D179 3.13177 0.00039 0.01548 -0.00145 0.01406 -3.13735 D180 0.00030 -0.00012 -0.00649 0.00075 -0.00572 -0.00542 D181 -3.12963 -0.00026 -0.01030 -0.00035 -0.01064 -3.14028 D182 3.12636 0.00018 0.00381 0.00221 0.00604 3.13239 D183 -0.00358 0.00003 0.00001 0.00111 0.00111 -0.00247 D184 0.00223 0.00013 0.00276 0.00001 0.00276 0.00498 D185 3.13233 0.00027 0.00652 0.00111 0.00762 3.13995 D186 -3.12511 -0.00042 -0.01143 -0.00125 -0.01269 -3.13780 D187 0.00499 -0.00028 -0.00768 -0.00015 -0.00783 -0.00284 D188 -3.09326 0.00047 0.01519 -0.00227 0.01283 -3.08043 D189 0.04369 0.00031 0.01384 -0.00208 0.01171 0.05540 D190 0.01848 0.00016 -0.00011 -0.00054 -0.00071 0.01776 D191 -3.12776 0.00000 -0.00146 -0.00036 -0.00183 -3.12959 D192 -0.05056 -0.00053 -0.01399 0.00743 -0.00646 -0.05702 D193 3.10123 -0.00069 -0.02342 0.00371 -0.01958 3.08165 D194 3.11942 -0.00021 0.00079 0.00579 0.00662 3.12603 D195 -0.01197 -0.00038 -0.00864 0.00207 -0.00651 -0.01848 D196 -0.01096 0.00010 0.00589 -0.00073 0.00517 -0.00579 D197 3.14010 -0.00016 -0.00127 -0.00083 -0.00208 3.13802 D198 3.13533 0.00026 0.00726 -0.00092 0.00630 -3.14155 D199 0.00320 0.00000 0.00010 -0.00102 -0.00094 0.00226 D200 -3.13353 0.00019 0.00238 -0.00592 -0.00370 -3.13722 D201 0.00169 0.00046 0.01204 -0.00411 0.00783 0.00952 D202 -0.00210 0.00034 0.01176 -0.00233 0.00940 0.00730 D203 3.13312 0.00061 0.02142 -0.00053 0.02093 -3.12914 D204 -0.00234 -0.00014 -0.00305 0.00050 -0.00251 -0.00486 D205 -3.13472 -0.00028 -0.00897 -0.00044 -0.00940 3.13906 D206 3.12976 0.00012 0.00414 0.00060 0.00475 3.13451 D207 -0.00262 -0.00002 -0.00178 -0.00033 -0.00213 -0.00476 D208 0.00920 -0.00008 -0.00583 0.00104 -0.00482 0.00438 D209 -3.14148 0.00005 0.00001 0.00196 0.00198 -3.13951 D210 -3.12562 -0.00037 -0.01612 -0.00090 -0.01706 3.14050 D211 0.00688 -0.00023 -0.01028 0.00003 -0.01027 -0.00339 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.321660 0.001800 NO RMS Displacement 0.054661 0.001200 NO Predicted change in Energy=-1.460956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120059 0.153284 -0.185070 2 6 0 2.494051 -0.249913 -0.154484 3 6 0 3.555182 0.663506 -0.127337 4 6 0 3.240104 2.116466 -0.129318 5 6 0 1.867515 2.504931 -0.169882 6 6 0 0.785529 1.561510 -0.210814 7 1 0 2.682803 -1.316585 -0.146808 8 1 0 1.668962 3.568949 -0.179427 9 8 0 4.146393 2.971190 -0.095042 10 1 0 5.824906 2.094741 -0.067349 11 8 0 0.246151 -0.784695 -0.195129 12 6 0 4.884401 0.279933 -0.091090 13 6 0 7.117797 0.300458 -0.029892 14 6 0 6.664502 -1.015152 -0.042584 15 6 0 8.472986 0.582877 0.007244 16 6 0 7.505601 -2.102921 -0.020037 17 6 0 9.341587 -0.507507 0.030928 18 1 0 8.841866 1.602038 0.017194 19 6 0 8.872432 -1.821228 0.017640 20 1 0 7.123517 -3.116693 -0.031383 21 1 0 10.410594 -0.326688 0.060087 22 1 0 9.581184 -2.641592 0.036473 23 6 0 -0.532862 2.007292 -0.281750 24 6 0 -2.165229 3.476800 -0.323963 25 6 0 -2.707022 2.199173 -0.389272 26 6 0 -2.927549 4.622340 -0.320754 27 6 0 -4.081490 2.001624 -0.473105 28 6 0 -4.310545 4.432425 -0.382243 29 1 0 -2.481826 5.608554 -0.271413 30 6 0 -4.869516 3.156009 -0.455403 31 1 0 -4.964424 5.297214 -0.376149 32 1 0 -5.949722 3.057591 -0.514588 33 7 0 5.975208 1.086728 -0.061238 34 8 0 -0.795727 3.349545 -0.270788 35 8 0 5.281268 -1.017230 -0.080491 36 30 0 -1.697222 -0.623186 -0.051955 37 7 0 -1.665738 1.290931 -0.356181 38 6 0 -4.668619 0.630443 -0.688659 39 1 0 -4.505460 0.330410 -1.730881 40 1 0 -5.758501 0.663450 -0.537318 41 7 0 -4.068726 -0.433864 0.143240 42 6 0 -4.492863 -1.757718 -0.313263 43 1 0 -5.561562 -1.780721 -0.568993 44 1 0 -4.350981 -2.467044 0.509782 45 6 0 -4.291067 -0.235940 1.572057 46 1 0 -4.171825 0.833442 1.776463 47 1 0 -5.312466 -0.505263 1.879492 48 6 0 -3.665936 -2.243510 -1.484804 49 6 0 -4.195819 -3.028138 -2.497746 50 7 0 -2.363847 -1.921820 -1.463304 51 6 0 -3.354456 -3.496687 -3.499907 52 1 0 -5.253540 -3.267609 -2.499405 53 6 0 -1.549043 -2.371800 -2.426871 54 6 0 -2.005726 -3.166770 -3.464458 55 1 0 -3.750616 -4.110557 -4.302072 56 1 0 -0.508857 -2.075101 -2.342504 57 1 0 -1.318302 -3.511496 -4.227642 58 6 0 -3.285557 -0.994445 2.412144 59 6 0 -3.575860 -1.402354 3.707192 60 7 0 -2.079194 -1.214837 1.869846 61 6 0 -2.590304 -2.030122 4.456969 62 1 0 -4.562506 -1.222892 4.120348 63 6 0 -1.124623 -1.820421 2.591756 64 6 0 -1.338319 -2.242010 3.891802 65 1 0 -2.798719 -2.352477 5.471821 66 1 0 -0.170276 -1.954985 2.093055 67 1 0 -0.542233 -2.726133 4.444749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246298 0.0421287 0.0385097 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5721.9121575620 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.00D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006273 0.003147 0.000819 Ang= -0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82369856 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23876319D+02 **** Warning!!: The largest beta MO coefficient is 0.23876319D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 66 NMult 60 NNew 6 Iteration 12 Dimension 70 NMult 66 NNew 4 Iteration 13 Dimension 74 NMult 70 NNew 4 Iteration 14 Dimension 78 NMult 74 NNew 4 Iteration 15 Dimension 82 NMult 78 NNew 4 Iteration 16 Dimension 86 NMult 82 NNew 4 Iteration 17 Dimension 90 NMult 86 NNew 4 Iteration 18 Dimension 94 NMult 90 NNew 4 Iteration 19 Dimension 96 NMult 94 NNew 2 Iteration 20 Dimension 98 NMult 96 NNew 2 Iteration 21 Dimension 100 NMult 98 NNew 2 Iteration 22 Dimension 102 NMult 100 NNew 2 Iteration 23 Dimension 104 NMult 102 NNew 2 Iteration 24 Dimension 106 NMult 104 NNew 2 Iteration 25 Dimension 108 NMult 106 NNew 2 Iteration 26 Dimension 110 NMult 108 NNew 2 Iteration 27 Dimension 112 NMult 110 NNew 2 Iteration 28 Dimension 114 NMult 112 NNew 2 Iteration 29 Dimension 116 NMult 114 NNew 2 Iteration 30 Dimension 118 NMult 116 NNew 2 Iteration 31 Dimension 120 NMult 118 NNew 2 Iteration 32 Dimension 122 NMult 120 NNew 2 Iteration 33 Dimension 124 NMult 122 NNew 2 Iteration 34 Dimension 126 NMult 124 NNew 2 Iteration 35 Dimension 128 NMult 126 NNew 2 Iteration 36 Dimension 130 NMult 128 NNew 2 Iteration 37 Dimension 132 NMult 130 NNew 2 Iteration 38 Dimension 134 NMult 132 NNew 2 Iteration 39 Dimension 136 NMult 134 NNew 2 Iteration 40 Dimension 138 NMult 136 NNew 2 Iteration 41 Dimension 140 NMult 138 NNew 2 Iteration 42 Dimension 142 NMult 140 NNew 2 Iteration 43 Dimension 144 NMult 142 NNew 2 Iteration 44 Dimension 146 NMult 144 NNew 2 Iteration 45 Dimension 148 NMult 146 NNew 2 Iteration 46 Dimension 150 NMult 148 NNew 2 Iteration 47 Dimension 152 NMult 150 NNew 2 Iteration 48 Dimension 154 NMult 152 NNew 2 Iteration 49 Dimension 156 NMult 154 NNew 2 Iteration 50 Dimension 158 NMult 156 NNew 2 Iteration 51 Dimension 160 NMult 158 NNew 2 Iteration 52 Dimension 162 NMult 160 NNew 2 Iteration 53 Dimension 164 NMult 162 NNew 2 Iteration 54 Dimension 166 NMult 164 NNew 2 Iteration 55 Dimension 168 NMult 166 NNew 2 Iteration 56 Dimension 170 NMult 168 NNew 2 Iteration 57 Dimension 172 NMult 170 NNew 2 Iteration 58 Dimension 174 NMult 172 NNew 2 Iteration 59 Dimension 176 NMult 174 NNew 2 Iteration 60 Dimension 178 NMult 176 NNew 2 Iteration 61 Dimension 180 NMult 178 NNew 2 Iteration 62 Dimension 182 NMult 180 NNew 2 Iteration 63 Dimension 184 NMult 182 NNew 2 Iteration 64 Dimension 186 NMult 184 NNew 2 Iteration 65 Dimension 188 NMult 186 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.100 Y2= 0.100 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1=-2.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.062 Y2= 0.062 X2-Y2-1= 8.88D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0001 0.0000 0.0000 2 1.7035 -1.2752 0.0542 4.5309 0.1863 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0001 0.0003 0.0001 0.0000 0.0000 2 -0.1001 0.0901 -0.0038 0.0181 0.1962 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0009 -0.0010 0.0103 2 0.0427 0.0591 0.5461 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0030 -0.0038 0.0016 0.0133 -0.0007 -0.0004 2 -1.1041 0.4349 0.0240 0.2570 0.0249 -0.0386 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0350 0.0051 0.0079 -0.0073 90.00 2 0.2427 -8.6099 -3.2284 -3.8652 90.78 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0004 0.0001 2 -51.4231 53.3265 -20.9327 -6.3431 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1705 -0.1149 -0.0002 0.2856 0.1904 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6770 eV -1831.30 nm f=-0.0000 =2.000 159A ->160A 0.69760 159A ->165A -0.12593 159B ->160B -0.69760 159B ->165B 0.12589 159A <-160A 0.18226 159B <-160B -0.18225 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84857887 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6779 eV 738.92 nm f=0.1863 =0.000 159A ->160A 0.71069 159B ->160B 0.71069 159A <-160A -0.11610 159B <-160B -0.11610 Excited State 3: 3.000-A 2.3754 eV 521.95 nm f=0.0000 =2.000 151A ->160A -0.14203 156A ->160A 0.16228 156A ->165A 0.10984 157A ->160A 0.51350 158A ->160A 0.19844 159A ->160A -0.12678 159A ->165A -0.11884 159A ->169A 0.10520 159A ->174A -0.23190 151B ->160B 0.14203 156B ->160B -0.16228 156B ->165B -0.10984 157B ->160B -0.51350 158B ->160B -0.19844 159B ->160B 0.12678 159B ->165B 0.11884 159B ->169B -0.10520 159B ->174B 0.23190 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.54D-04 Max=5.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.13D-04 Max=1.21D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=4.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-04 Max=2.52D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.94D-05 Max=2.81D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.01D-05 Max=4.92D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.09D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.02D-06 Max=1.29D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.97D-06 Max=1.00D-03 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.18D-06 Max=9.50D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.78D-06 Max=5.54D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.07D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-06 Max=9.73D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.99D-07 Max=5.12D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.20D-07 Max=1.77D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.61D-08 Max=6.69D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.15D-08 Max=3.23D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.86D-08 Max=2.04D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.76D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.69D-09 Max=5.57D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.53D-09 Max=2.92D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.50D-09 Max=1.91D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.48D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.70D-10 Max=7.03D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.67D-10 Max=4.49D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.16D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.93D-10 Max=1.97D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=1.08D-10 Max=9.45D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=6.49D-11 Max=3.39D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.24D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 0 RMS=1.54D-11 Max=1.00D-09 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 33 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003085127 -0.000379840 -0.001534530 2 6 -0.001747602 0.000794103 0.000315340 3 6 -0.002045585 0.001614466 0.000019541 4 6 0.000733609 -0.001662289 0.000295894 5 6 -0.002731489 -0.001772968 -0.000223889 6 6 0.004197478 0.001606560 0.000364386 7 1 -0.000277594 -0.000124115 0.000043937 8 1 -0.000013801 0.000096115 0.000088899 9 8 -0.002088097 0.002340952 -0.000279795 10 1 0.002622659 -0.001150241 0.000251423 11 8 0.000291976 -0.002080139 0.001012047 12 6 0.002112035 0.000050395 0.000002898 13 6 0.000075946 -0.000047105 -0.000082339 14 6 -0.000339055 0.000071172 -0.000018120 15 6 0.000156803 0.000018772 0.000022537 16 6 0.000175524 -0.000144542 0.000005049 17 6 -0.000020313 0.000146893 -0.000006113 18 1 0.000017139 -0.000014465 0.000002153 19 6 -0.000139871 -0.000059055 -0.000016122 20 1 0.000006136 0.000014624 -0.000000648 21 1 -0.000006502 0.000014036 0.000000630 22 1 -0.000004500 -0.000004453 0.000002524 23 6 -0.002351317 0.001199292 0.000063371 24 6 0.000639242 -0.000123662 -0.000178735 25 6 -0.000110907 -0.000238489 0.000282997 26 6 -0.000178586 0.000167244 -0.000048682 27 6 -0.000249889 -0.000092699 0.000082627 28 6 0.000189594 0.000059325 0.000062282 29 1 -0.000025156 0.000013803 0.000009382 30 6 0.000016057 -0.000236378 0.000023895 31 1 0.000053686 0.000028450 -0.000010163 32 1 0.000022625 -0.000055858 -0.000039602 33 7 -0.001122943 -0.001025873 -0.000087615 34 8 -0.000345554 -0.000475085 0.000161846 35 8 -0.000036470 0.000585911 0.000020572 36 30 -0.005875996 0.002041464 -0.000016693 37 7 0.002659349 0.000251388 -0.000519988 38 6 -0.000264182 0.000278444 -0.000150191 39 1 -0.000086660 -0.000103256 0.000036905 40 1 0.000041795 0.000023484 0.000054688 41 7 0.000398106 -0.000149325 -0.000021287 42 6 -0.000117408 -0.000180650 -0.000041989 43 1 0.000023771 0.000064306 -0.000005724 44 1 -0.000027353 0.000031535 -0.000003702 45 6 -0.000081459 0.000117462 0.000138042 46 1 -0.000072573 0.000081347 -0.000023125 47 1 0.000025051 -0.000044484 -0.000090596 48 6 -0.000003163 0.000286724 0.000249180 49 6 -0.000094098 0.000045998 0.000058457 50 7 0.001841993 -0.000609318 -0.000470552 51 6 0.000025119 -0.000042519 0.000011014 52 1 -0.000020854 -0.000007209 -0.000014842 53 6 -0.000349691 -0.000061238 0.000040134 54 6 -0.000118988 -0.000039407 -0.000027112 55 1 -0.000016564 0.000007254 0.000006464 56 1 0.000021625 -0.000009087 0.000142069 57 1 0.000003470 0.000026216 0.000001943 58 6 -0.000072337 0.000155829 -0.000253414 59 6 -0.000083123 0.000151406 -0.000059143 60 7 0.002210247 -0.001685676 0.000184604 61 6 0.000073428 -0.000029378 0.000050138 62 1 -0.000016574 -0.000000299 0.000021086 63 6 -0.000392333 0.000160939 0.000134564 64 6 -0.000153534 0.000026778 0.000112102 65 1 -0.000012023 0.000015152 0.000001689 66 1 -0.000027711 0.000079376 -0.000118627 67 1 0.000002266 -0.000018114 -0.000033968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875996 RMS 0.000879135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002889551 RMS 0.000357129 Search for a local minimum. Step number 5 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.49D-03 DEPred=-1.46D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 4.2426D-01 1.0538D+00 Trust test= 1.02D+00 RLast= 3.51D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00803 0.01062 0.01156 0.01510 0.01549 Eigenvalues --- 0.01559 0.01611 0.01630 0.01676 0.01761 Eigenvalues --- 0.01798 0.01855 0.02006 0.02022 0.02037 Eigenvalues --- 0.02053 0.02067 0.02086 0.02113 0.02118 Eigenvalues --- 0.02129 0.02135 0.02140 0.02147 0.02149 Eigenvalues --- 0.02156 0.02162 0.02165 0.02172 0.02207 Eigenvalues --- 0.02219 0.02223 0.02227 0.02237 0.02238 Eigenvalues --- 0.02239 0.02240 0.02244 0.02253 0.02257 Eigenvalues --- 0.02259 0.02263 0.02268 0.02275 0.02299 Eigenvalues --- 0.02299 0.02344 0.02347 0.02381 0.02391 Eigenvalues --- 0.02393 0.02515 0.02886 0.02967 0.03181 Eigenvalues --- 0.03361 0.04588 0.04747 0.05009 0.05179 Eigenvalues --- 0.06561 0.06606 0.07096 0.07843 0.08845 Eigenvalues --- 0.09803 0.09936 0.10101 0.10306 0.11366 Eigenvalues --- 0.12644 0.12997 0.13694 0.14649 0.15204 Eigenvalues --- 0.15357 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16044 0.16470 0.17133 0.17667 Eigenvalues --- 0.18004 0.20381 0.21348 0.21997 0.22000 Eigenvalues --- 0.22001 0.22069 0.22189 0.22416 0.22612 Eigenvalues --- 0.22657 0.22731 0.23460 0.23595 0.23781 Eigenvalues --- 0.23897 0.24245 0.24559 0.24564 0.24589 Eigenvalues --- 0.24682 0.24764 0.24985 0.24998 0.25010 Eigenvalues --- 0.25563 0.26415 0.29585 0.30053 0.30611 Eigenvalues --- 0.33205 0.33581 0.33663 0.33781 0.34089 Eigenvalues --- 0.34191 0.34205 0.34484 0.34726 0.35282 Eigenvalues --- 0.35283 0.35307 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35459 0.35460 0.35476 0.35479 Eigenvalues --- 0.35501 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35617 0.35621 0.37180 0.37623 0.38851 Eigenvalues --- 0.39265 0.39834 0.41211 0.42763 0.42939 Eigenvalues --- 0.43051 0.43214 0.43289 0.43547 0.43892 Eigenvalues --- 0.44002 0.44146 0.44611 0.44985 0.45862 Eigenvalues --- 0.46486 0.46653 0.46887 0.47492 0.47513 Eigenvalues --- 0.47582 0.47972 0.48047 0.48069 0.48247 Eigenvalues --- 0.48530 0.48816 0.48924 0.51653 0.52006 Eigenvalues --- 0.52950 0.53809 0.53973 0.55365 0.55893 Eigenvalues --- 0.56230 0.59425 0.72475 0.839831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.68486831D-05. DidBck=F Rises=T RFO-DIIS coefs: 1.16195 -0.05624 -0.10571 Iteration 1 RMS(Cart)= 0.00782125 RMS(Int)= 0.00004263 Iteration 2 RMS(Cart)= 0.00011997 RMS(Int)= 0.00002342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002342 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70657 -0.00239 0.00115 -0.00190 -0.00074 2.70583 R2 2.73565 0.00056 -0.00050 0.00182 0.00134 2.73699 R3 2.42270 0.00207 -0.00023 0.00109 0.00085 2.42355 R4 2.64634 0.00027 -0.00032 0.00116 0.00083 2.64717 R5 2.04709 0.00008 0.00005 0.00007 0.00012 2.04720 R6 2.80952 -0.00102 0.00043 -0.00158 -0.00118 2.80833 R7 2.61525 0.00102 -0.00021 0.00015 -0.00008 2.61517 R8 2.69679 0.00015 0.00024 0.00048 0.00071 2.69749 R9 2.35503 0.00098 -0.00026 0.00003 -0.00023 2.35481 R10 2.71385 -0.00289 0.00099 -0.00335 -0.00236 2.71149 R11 2.04549 0.00010 -0.00008 0.00030 0.00022 2.04571 R12 2.63338 0.00131 -0.00080 -0.00065 -0.00144 2.63194 R13 3.57869 0.00283 0.00000 0.00000 0.00000 3.57869 R14 1.92596 0.00016 0.00002 0.00003 0.00007 1.92603 R15 3.69502 0.00173 0.00525 0.01716 0.02240 3.71742 R16 2.56451 -0.00107 -0.00008 -0.00138 -0.00148 2.56303 R17 2.56352 -0.00049 0.00007 -0.00057 -0.00050 2.56302 R18 2.62969 -0.00015 -0.00009 -0.00016 -0.00025 2.62944 R19 2.61690 0.00009 -0.00008 0.00000 -0.00008 2.61682 R20 2.62169 0.00006 -0.00014 0.00004 -0.00010 2.62159 R21 2.59877 0.00013 -0.00014 0.00004 -0.00010 2.59867 R22 2.61492 -0.00026 -0.00008 -0.00024 -0.00032 2.61460 R23 2.63477 -0.00009 0.00007 0.00002 0.00008 2.63485 R24 2.04829 -0.00001 0.00001 -0.00001 0.00000 2.04830 R25 2.63818 -0.00007 0.00009 0.00002 0.00010 2.63829 R26 2.04741 -0.00002 0.00001 -0.00001 0.00000 2.04741 R27 2.63625 0.00012 -0.00004 -0.00001 -0.00006 2.63619 R28 2.04957 0.00000 0.00000 0.00000 -0.00001 2.04956 R29 2.04901 0.00000 -0.00001 -0.00001 -0.00002 2.04899 R30 2.58476 -0.00053 0.00053 0.00023 0.00076 2.58552 R31 2.53683 -0.00067 0.00126 0.00083 0.00210 2.53893 R32 2.62538 0.00002 0.00000 0.00038 0.00038 2.62576 R33 2.60028 0.00012 -0.00029 -0.00031 -0.00059 2.59969 R34 2.60107 -0.00060 -0.00011 -0.00082 -0.00093 2.60014 R35 2.62884 0.00015 -0.00006 0.00018 0.00010 2.62893 R36 2.61184 0.00004 -0.00033 -0.00091 -0.00125 2.61058 R37 2.64057 -0.00017 0.00028 0.00020 0.00049 2.64105 R38 2.04730 0.00000 0.00001 0.00006 0.00007 2.04737 R39 2.64150 -0.00019 0.00023 0.00001 0.00024 2.64174 R40 2.84799 -0.00020 -0.00003 0.00019 0.00013 2.84812 R41 2.63685 0.00015 -0.00026 -0.00008 -0.00034 2.63651 R42 2.04881 -0.00001 -0.00001 -0.00007 -0.00008 2.04873 R43 2.05280 -0.00002 0.00000 -0.00006 -0.00007 2.05273 R44 3.66304 0.00024 -0.00236 -0.00323 -0.00558 3.65746 R45 3.83700 0.00014 -0.00012 -0.00186 -0.00196 3.83504 R46 3.86784 0.00021 -0.00004 -0.00045 -0.00046 3.86738 R47 2.07256 -0.00002 0.00001 -0.00005 -0.00004 2.07252 R48 2.08027 -0.00003 -0.00005 -0.00014 -0.00019 2.08008 R49 2.79314 0.00007 0.00035 0.00139 0.00172 2.79486 R50 2.76500 -0.00019 -0.00002 0.00030 0.00025 2.76525 R51 2.75805 -0.00013 0.00009 0.00049 0.00056 2.75860 R52 2.07702 -0.00002 -0.00001 -0.00008 -0.00009 2.07693 R53 2.07068 -0.00003 0.00001 -0.00008 -0.00007 2.07060 R54 2.86112 -0.00019 0.00027 0.00049 0.00076 2.86188 R55 2.06973 0.00007 -0.00004 0.00017 0.00013 2.06986 R56 2.07896 -0.00004 -0.00004 -0.00016 -0.00020 2.07876 R57 2.86100 0.00005 0.00000 0.00062 0.00061 2.86161 R58 2.62016 -0.00004 0.00002 -0.00006 -0.00003 2.62013 R59 2.53490 0.00018 0.00002 0.00003 0.00007 2.53497 R60 2.62649 -0.00005 -0.00001 -0.00003 -0.00005 2.62644 R61 2.04939 0.00002 0.00000 0.00007 0.00007 2.04947 R62 2.53170 -0.00030 -0.00004 -0.00071 -0.00075 2.53096 R63 2.62473 -0.00002 0.00006 0.00022 0.00027 2.62500 R64 2.05037 0.00000 0.00000 -0.00001 -0.00001 2.05036 R65 2.61652 0.00010 -0.00004 0.00017 0.00014 2.61666 R66 2.05028 0.00003 0.00001 0.00009 0.00010 2.05037 R67 2.04740 -0.00001 0.00000 -0.00003 -0.00004 2.04736 R68 2.62380 -0.00005 0.00002 -0.00010 -0.00008 2.62373 R69 2.53390 0.00027 0.00008 0.00029 0.00039 2.53429 R70 2.62365 0.00001 -0.00002 0.00007 0.00005 2.62369 R71 2.04961 0.00002 0.00000 0.00007 0.00007 2.04968 R72 2.53469 -0.00040 -0.00006 -0.00090 -0.00096 2.53373 R73 2.62650 -0.00004 0.00002 0.00015 0.00018 2.62668 R74 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R75 2.61406 0.00012 -0.00003 0.00025 0.00023 2.61428 R76 2.05067 0.00002 0.00000 0.00006 0.00006 2.05073 R77 2.04744 -0.00001 0.00000 -0.00004 -0.00004 2.04739 A1 2.08968 -0.00063 0.00021 -0.00308 -0.00293 2.08675 A2 2.03547 0.00059 0.00000 0.00247 0.00236 2.03783 A3 2.15802 0.00005 0.00001 0.00070 0.00058 2.15859 A4 2.14565 -0.00002 0.00065 0.00085 0.00151 2.14716 A5 2.03142 -0.00029 -0.00212 -0.00566 -0.00780 2.02362 A6 2.10610 0.00031 0.00149 0.00481 0.00628 2.11238 A7 2.06785 0.00047 -0.00083 0.00143 0.00062 2.06847 A8 2.15018 -0.00050 0.00106 0.00109 0.00218 2.15237 A9 2.06513 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-2.91139 D150 -0.87037 0.00002 -0.00005 0.00232 0.00227 -0.86810 D151 1.29728 -0.00012 -0.00020 0.00122 0.00101 1.29829 D152 -2.55176 -0.00008 -0.00090 -0.00447 -0.00538 -2.55713 D153 0.63985 -0.00003 -0.00035 -0.00251 -0.00286 0.63699 D154 -0.36674 -0.00006 -0.00097 -0.00420 -0.00518 -0.37192 D155 2.82487 -0.00001 -0.00043 -0.00225 -0.00266 2.82221 D156 1.65674 -0.00002 -0.00114 -0.00426 -0.00540 1.65135 D157 -1.43483 0.00003 -0.00059 -0.00230 -0.00288 -1.43772 D158 -2.68616 0.00009 -0.00013 -0.00381 -0.00395 -2.69011 D159 0.49716 0.00008 -0.00032 -0.00293 -0.00328 0.49388 D160 1.53461 0.00000 -0.00004 -0.00493 -0.00497 1.52964 D161 -1.56525 -0.00001 -0.00023 -0.00405 -0.00429 -1.56955 D162 -0.49305 -0.00008 -0.00007 -0.00528 -0.00536 -0.49841 D163 2.69027 -0.00008 -0.00027 -0.00440 -0.00468 2.68559 D164 -3.07895 0.00009 -0.00003 0.00228 0.00227 -3.07668 D165 0.06261 0.00006 -0.00013 0.00132 0.00120 0.06381 D166 0.01014 0.00004 -0.00059 0.00022 -0.00037 0.00977 D167 -3.13149 0.00001 -0.00070 -0.00074 -0.00143 -3.13292 D168 -0.15230 -0.00012 -0.00075 -0.00403 -0.00478 -0.15708 D169 3.08150 -0.00012 0.00017 -0.00227 -0.00212 3.07938 D170 3.03859 -0.00006 -0.00021 -0.00209 -0.00229 3.03630 D171 -0.01080 -0.00006 0.00071 -0.00032 0.00037 -0.01042 D172 -0.00184 0.00000 0.00019 0.00001 0.00020 -0.00164 D173 -3.13966 -0.00001 -0.00010 -0.00036 -0.00046 -3.14012 D174 3.13978 0.00003 0.00029 0.00097 0.00128 3.14106 D175 0.00196 0.00002 0.00000 0.00061 0.00062 0.00258 D176 -3.04428 0.00010 0.00066 0.00272 0.00341 -3.04088 D177 0.09843 0.00010 0.00093 0.00429 0.00524 0.10366 D178 0.00312 0.00004 -0.00041 0.00019 -0.00022 0.00290 D179 -3.13735 0.00004 -0.00015 0.00176 0.00161 -3.13574 D180 -0.00542 -0.00002 0.00009 -0.00013 -0.00005 -0.00546 D181 -3.14028 0.00000 -0.00011 -0.00017 -0.00028 -3.14056 D182 3.13239 -0.00001 0.00038 0.00023 0.00061 3.13301 D183 -0.00247 0.00001 0.00018 0.00019 0.00038 -0.00209 D184 0.00498 0.00000 0.00001 0.00004 0.00005 0.00504 D185 3.13995 -0.00002 0.00021 0.00008 0.00029 3.14023 D186 -3.13780 0.00000 -0.00026 -0.00163 -0.00189 -3.13969 D187 -0.00284 -0.00002 -0.00006 -0.00159 -0.00165 -0.00449 D188 -3.08043 -0.00003 -0.00030 0.00039 0.00007 -3.08035 D189 0.05540 -0.00001 -0.00027 0.00044 0.00016 0.05557 D190 0.01776 -0.00001 -0.00010 -0.00053 -0.00063 0.01713 D191 -3.12959 0.00000 -0.00007 -0.00047 -0.00054 -3.13013 D192 -0.05702 0.00013 0.00114 0.00395 0.00506 -0.05196 D193 3.08165 -0.00001 0.00050 -0.00120 -0.00069 3.08096 D194 3.12603 0.00014 0.00095 0.00484 0.00574 3.13178 D195 -0.01848 0.00000 0.00030 -0.00031 -0.00001 -0.01849 D196 -0.00579 0.00001 -0.00009 0.00041 0.00033 -0.00547 D197 3.13802 0.00001 -0.00014 -0.00009 -0.00022 3.13780 D198 -3.14155 0.00000 -0.00012 0.00036 0.00024 -3.14132 D199 0.00226 -0.00001 -0.00017 -0.00014 -0.00031 0.00195 D200 -3.13722 -0.00012 -0.00097 -0.00390 -0.00490 3.14107 D201 0.00952 -0.00010 -0.00062 -0.00296 -0.00360 0.00592 D202 0.00730 0.00003 -0.00032 0.00128 0.00097 0.00826 D203 -3.12914 0.00004 0.00003 0.00222 0.00226 -3.12688 D204 -0.00486 0.00001 0.00007 0.00050 0.00057 -0.00429 D205 3.13906 0.00000 -0.00012 -0.00032 -0.00044 3.13862 D206 3.13451 0.00002 0.00012 0.00100 0.00112 3.13563 D207 -0.00476 0.00000 -0.00007 0.00018 0.00011 -0.00464 D208 0.00438 -0.00003 0.00013 -0.00137 -0.00124 0.00314 D209 -3.13951 -0.00002 0.00032 -0.00057 -0.00025 -3.13975 D210 3.14050 -0.00005 -0.00024 -0.00237 -0.00262 3.13788 D211 -0.00339 -0.00004 -0.00005 -0.00157 -0.00163 -0.00502 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.050840 0.001800 NO RMS Displacement 0.007851 0.001200 NO Predicted change in Energy=-1.323389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118740 0.150759 -0.191789 2 6 0 2.492555 -0.251231 -0.156204 3 6 0 3.554631 0.661722 -0.127705 4 6 0 3.241669 2.114494 -0.132163 5 6 0 1.868630 2.502401 -0.175861 6 6 0 0.787132 1.560389 -0.218285 7 1 0 2.673758 -1.319247 -0.145479 8 1 0 1.669801 3.566498 -0.184182 9 8 0 4.146319 2.971027 -0.104816 10 1 0 5.823746 2.094007 -0.046443 11 8 0 0.242875 -0.786060 -0.195111 12 6 0 4.884335 0.280119 -0.090090 13 6 0 7.117296 0.299927 -0.024327 14 6 0 6.664268 -1.015489 -0.047742 15 6 0 8.472360 0.582042 0.017806 16 6 0 7.505216 -2.103434 -0.032268 17 6 0 9.341029 -0.508477 0.034221 18 1 0 8.841405 1.601019 0.036733 19 6 0 8.872047 -1.822066 0.009675 20 1 0 7.123089 -3.117060 -0.051968 21 1 0 10.409889 -0.327393 0.066789 22 1 0 9.580553 -2.642730 0.023319 23 6 0 -0.529874 2.007912 -0.289007 24 6 0 -2.160308 3.479638 -0.329527 25 6 0 -2.703583 2.202379 -0.393993 26 6 0 -2.921477 4.625561 -0.324514 27 6 0 -4.078594 2.006010 -0.472356 28 6 0 -4.305090 4.436933 -0.381797 29 1 0 -2.475165 5.611568 -0.275587 30 6 0 -4.865564 3.161231 -0.452390 31 1 0 -4.957215 5.302975 -0.373665 32 1 0 -5.945938 3.062797 -0.507708 33 7 0 5.974532 1.086021 -0.050867 34 8 0 -0.791464 3.350807 -0.275968 35 8 0 5.281248 -1.016792 -0.087305 36 30 0 -1.712025 -0.617616 -0.054510 37 7 0 -1.664607 1.292414 -0.363512 38 6 0 -4.668325 0.635007 -0.682360 39 1 0 -4.513159 0.332306 -1.725009 40 1 0 -5.756946 0.669175 -0.523148 41 7 0 -4.064643 -0.430238 0.147214 42 6 0 -4.493857 -1.752991 -0.308159 43 1 0 -5.562643 -1.771683 -0.563664 44 1 0 -4.355208 -2.461406 0.516169 45 6 0 -4.282899 -0.232221 1.576949 46 1 0 -4.163072 0.837253 1.780916 47 1 0 -5.303709 -0.501193 1.886259 48 6 0 -3.669328 -2.244906 -1.479354 49 6 0 -4.202100 -3.033998 -2.487275 50 7 0 -2.366355 -1.926487 -1.460654 51 6 0 -3.362678 -3.510115 -3.487461 52 1 0 -5.260240 -3.271797 -2.486005 53 6 0 -1.553458 -2.383511 -2.421964 54 6 0 -2.013007 -3.183177 -3.454763 55 1 0 -3.760912 -4.127944 -4.285543 56 1 0 -0.512136 -2.090225 -2.339006 57 1 0 -1.326788 -3.533869 -4.216283 58 6 0 -3.276550 -0.992735 2.414794 59 6 0 -3.563158 -1.395974 3.712081 60 7 0 -2.072959 -1.218747 1.868157 61 6 0 -2.576884 -2.025677 4.459335 62 1 0 -4.547427 -1.211506 4.128778 63 6 0 -1.117766 -1.825300 2.587479 64 6 0 -1.328044 -2.243561 3.889282 65 1 0 -2.782185 -2.344338 5.475984 66 1 0 -0.165347 -1.962340 2.085710 67 1 0 -0.531189 -2.728959 4.439955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1245456 0.0421473 0.0385019 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5722.2539122604 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.00D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 -0.000333 0.000167 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82370491 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875918D+02 **** Warning!!: The largest beta MO coefficient is 0.23875918D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 58 NMult 54 NNew 4 Iteration 11 Dimension 62 NMult 58 NNew 4 Iteration 12 Dimension 66 NMult 62 NNew 4 Iteration 13 Dimension 70 NMult 66 NNew 4 Iteration 14 Dimension 74 NMult 70 NNew 4 Iteration 15 Dimension 76 NMult 74 NNew 2 Iteration 16 Dimension 78 NMult 76 NNew 2 Iteration 17 Dimension 80 NMult 78 NNew 2 Iteration 18 Dimension 82 NMult 80 NNew 2 Iteration 19 Dimension 84 NMult 82 NNew 2 Iteration 20 Dimension 86 NMult 84 NNew 2 Iteration 21 Dimension 88 NMult 86 NNew 2 Iteration 22 Dimension 90 NMult 88 NNew 2 Iteration 23 Dimension 92 NMult 90 NNew 2 Iteration 24 Dimension 94 NMult 92 NNew 2 Iteration 25 Dimension 96 NMult 94 NNew 2 Iteration 26 Dimension 98 NMult 96 NNew 2 Iteration 27 Dimension 100 NMult 98 NNew 2 Iteration 28 Dimension 102 NMult 100 NNew 2 Iteration 29 Dimension 104 NMult 102 NNew 2 Iteration 30 Dimension 106 NMult 104 NNew 2 Iteration 31 Dimension 108 NMult 106 NNew 2 Iteration 32 Dimension 110 NMult 108 NNew 2 Iteration 33 Dimension 112 NMult 110 NNew 2 Iteration 34 Dimension 114 NMult 112 NNew 2 Iteration 35 Dimension 116 NMult 114 NNew 2 Iteration 36 Dimension 118 NMult 116 NNew 2 Iteration 37 Dimension 120 NMult 118 NNew 2 Iteration 38 Dimension 122 NMult 120 NNew 2 Iteration 39 Dimension 124 NMult 122 NNew 2 Iteration 40 Dimension 126 NMult 124 NNew 2 Iteration 41 Dimension 128 NMult 126 NNew 2 Iteration 42 Dimension 130 NMult 128 NNew 2 Iteration 43 Dimension 132 NMult 130 NNew 2 Iteration 44 Dimension 134 NMult 132 NNew 2 Iteration 45 Dimension 136 NMult 134 NNew 2 Iteration 46 Dimension 138 NMult 136 NNew 2 Iteration 47 Dimension 140 NMult 138 NNew 2 Iteration 48 Dimension 142 NMult 140 NNew 2 Iteration 49 Dimension 144 NMult 142 NNew 2 Iteration 50 Dimension 146 NMult 144 NNew 2 Iteration 51 Dimension 148 NMult 146 NNew 2 Iteration 52 Dimension 150 NMult 148 NNew 2 Iteration 53 Dimension 152 NMult 150 NNew 2 Iteration 54 Dimension 154 NMult 152 NNew 2 Iteration 55 Dimension 156 NMult 154 NNew 2 Iteration 56 Dimension 158 NMult 156 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.098 Y2= 0.098 X2-Y2-1= 9.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.061 Y2= 0.061 X2-Y2-1= 4.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0002 0.0000 0.0000 0.0000 0.0000 2 1.7023 -1.2752 0.0570 4.5273 0.1854 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0003 0.0005 0.0000 0.0000 2 -0.0997 0.0897 -0.0038 0.0180 0.1954 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0004 0.0019 0.0081 2 0.0438 0.0588 0.5489 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0104 -0.0017 0.0022 0.0120 -0.0022 -0.0013 2 -1.0953 0.4332 0.0237 0.2532 0.0256 -0.0395 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.1662 0.0289 0.0012 -0.0454 90.00 2 -0.4217 -8.9413 -4.2354 -4.5328 90.91 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0001 0.0000 -0.0001 0.0000 2 -52.7359 53.0304 -22.1228 -7.2761 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1697 -0.1144 -0.0002 0.2844 0.1896 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6794 eV -1824.92 nm f=-0.0000 =2.000 159A ->160A 0.69673 159A ->165A -0.12600 159B ->160B -0.69672 159B ->165B 0.12601 159A <-160A 0.17934 159B <-160B -0.17934 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84867224 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6714 eV 741.82 nm f=0.1854 =0.000 159A ->160A 0.71069 159B ->160B 0.71069 159A <-160A -0.11633 159B <-160B -0.11633 Excited State 3: 3.000-A 2.3747 eV 522.10 nm f=0.0000 =2.000 151A ->160A -0.14194 156A ->160A 0.16461 156A ->165A 0.10881 157A ->160A -0.49022 158A ->160A 0.24828 159A ->160A -0.12725 159A ->165A -0.12044 159A ->169A 0.10588 159A ->174A -0.23160 151B ->160B 0.14194 156B ->160B -0.16461 156B ->165B -0.10881 157B ->160B 0.49022 158B ->160B -0.24828 159B ->160B 0.12725 159B ->165B 0.12044 159B ->169B -0.10588 159B ->174B 0.23160 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.53D-04 Max=5.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.04D-04 Max=1.21D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.75D-04 Max=4.00D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.50D-04 Max=1.35D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-04 Max=2.58D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.91D-05 Max=2.64D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.10D-05 Max=4.92D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.12D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.28D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.34D-06 Max=5.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.56D-06 Max=4.62D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.08D-06 Max=4.94D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-06 Max=5.35D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.84D-06 Max=2.63D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.11D-06 Max=9.76D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.92D-07 Max=4.88D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.20D-07 Max=1.76D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-07 Max=1.52D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.65D-08 Max=6.08D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.21D-08 Max=4.33D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.91D-08 Max=2.81D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.77D-08 Max=1.62D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.66D-09 Max=5.91D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.37D-09 Max=2.47D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.43D-09 Max=1.47D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.43D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.55D-10 Max=6.52D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.64D-10 Max=3.74D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.08D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.81D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=9.90D-11 Max=8.21D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=6.21D-11 Max=3.97D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.17D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.52D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=7.80D-12 Max=4.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002082277 -0.000122816 -0.000388022 2 6 -0.001916978 0.000207289 0.000029727 3 6 -0.001874039 0.001657548 0.000071741 4 6 -0.000666351 -0.001159650 -0.000516716 5 6 -0.002073143 -0.001380889 -0.000006234 6 6 0.003711614 0.001079073 0.000164954 7 1 0.000611055 0.000007944 0.000014309 8 1 0.000049657 0.000017390 -0.000027356 9 8 -0.001477857 0.001979619 0.000369582 10 1 0.002600655 -0.001001853 -0.000185638 11 8 0.000089711 -0.001037455 0.000573547 12 6 0.001850237 -0.001000616 0.000117481 13 6 0.000197862 -0.000086440 0.000098523 14 6 -0.000450382 0.000087822 0.000004189 15 6 0.000224272 0.000047432 -0.000015145 16 6 0.000261795 -0.000175976 0.000009441 17 6 -0.000032010 0.000239117 0.000009655 18 1 0.000000736 -0.000009660 -0.000006952 19 6 -0.000245348 -0.000103234 0.000000380 20 1 0.000009335 0.000015046 0.000000080 21 1 0.000001308 -0.000027052 -0.000004026 22 1 0.000026508 0.000012446 -0.000008189 23 6 -0.002957670 0.000873044 0.000141147 24 6 0.000459262 -0.000361723 -0.000011227 25 6 -0.000706021 -0.000062812 0.000222810 26 6 -0.000413938 0.000278189 0.000039099 27 6 -0.000126091 -0.000054179 0.000138897 28 6 0.000327860 0.000174208 0.000027137 29 1 -0.000005470 -0.000024479 -0.000002749 30 6 -0.000009516 -0.000385568 -0.000007299 31 1 -0.000052622 -0.000014526 -0.000028998 32 1 -0.000024922 0.000065946 -0.000014745 33 7 -0.000997433 -0.000495729 -0.000003403 34 8 -0.000119050 -0.000809429 -0.000134292 35 8 0.000008783 0.000240888 -0.000046576 36 30 -0.003286698 0.001179007 -0.000048324 37 7 0.003300510 0.001178331 -0.000422807 38 6 -0.000198949 0.000283068 -0.000181200 39 1 -0.000025996 -0.000032454 0.000018434 40 1 0.000046952 -0.000002417 0.000056477 41 7 0.000260870 0.000118639 -0.000266407 42 6 -0.000216753 -0.000524815 -0.000127937 43 1 0.000061093 0.000098264 0.000029663 44 1 0.000006026 -0.000048739 -0.000055401 45 6 -0.000155651 0.000045428 0.000357232 46 1 0.000011563 0.000012396 -0.000008018 47 1 -0.000013201 -0.000004677 -0.000121775 48 6 -0.000042115 0.000135813 0.000323805 49 6 -0.000164800 0.000052864 0.000141221 50 7 0.001200156 -0.000342077 -0.000372413 51 6 0.000180501 -0.000006479 0.000011175 52 1 -0.000005325 0.000016863 -0.000056671 53 6 -0.000100191 -0.000200673 -0.000032258 54 6 -0.000215629 -0.000051233 -0.000033648 55 1 -0.000000200 0.000019887 -0.000010671 56 1 -0.000046912 0.000089937 0.000116540 57 1 -0.000008572 0.000000406 -0.000017650 58 6 0.000029801 0.000158717 -0.000145175 59 6 -0.000183205 0.000136231 -0.000137597 60 7 0.001389981 -0.001058462 0.000202701 61 6 0.000200383 -0.000046980 -0.000029281 62 1 0.000006971 -0.000009840 0.000039787 63 6 -0.000073223 0.000054509 0.000142954 64 6 -0.000221538 0.000070989 0.000157879 65 1 -0.000002212 -0.000005217 -0.000006125 66 1 -0.000093312 0.000040991 -0.000147482 67 1 -0.000004409 -0.000027195 -0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711614 RMS 0.000713964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002724518 RMS 0.000298970 Search for a local minimum. Step number 6 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.34D-05 DEPred=-1.32D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 7.1352D-01 2.3519D-01 Trust test= 7.06D-01 RLast= 7.84D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00791 0.01017 0.01152 0.01413 0.01528 Eigenvalues --- 0.01581 0.01612 0.01626 0.01676 0.01755 Eigenvalues --- 0.01777 0.01807 0.01854 0.02019 0.02026 Eigenvalues --- 0.02045 0.02079 0.02090 0.02113 0.02115 Eigenvalues --- 0.02128 0.02138 0.02140 0.02145 0.02148 Eigenvalues --- 0.02156 0.02161 0.02162 0.02172 0.02188 Eigenvalues --- 0.02215 0.02223 0.02227 0.02236 0.02237 Eigenvalues --- 0.02239 0.02240 0.02242 0.02253 0.02255 Eigenvalues --- 0.02259 0.02263 0.02267 0.02278 0.02297 Eigenvalues --- 0.02313 0.02344 0.02349 0.02373 0.02391 Eigenvalues --- 0.02411 0.02504 0.02836 0.02953 0.03177 Eigenvalues --- 0.03354 0.03530 0.04719 0.05007 0.05077 Eigenvalues --- 0.06552 0.06604 0.07091 0.07825 0.08858 Eigenvalues --- 0.09820 0.09950 0.10123 0.10317 0.11412 Eigenvalues --- 0.12640 0.12990 0.13787 0.14769 0.15353 Eigenvalues --- 0.15926 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16401 0.16682 0.16967 0.17690 Eigenvalues --- 0.18241 0.20379 0.21472 0.22000 0.22001 Eigenvalues --- 0.22002 0.22052 0.22185 0.22528 0.22610 Eigenvalues --- 0.22662 0.22916 0.23486 0.23627 0.23783 Eigenvalues --- 0.23938 0.24248 0.24555 0.24560 0.24599 Eigenvalues --- 0.24660 0.24797 0.24998 0.25005 0.25083 Eigenvalues --- 0.25900 0.27092 0.29584 0.30039 0.30621 Eigenvalues --- 0.33207 0.33581 0.33663 0.33782 0.34089 Eigenvalues --- 0.34191 0.34205 0.34482 0.34875 0.35282 Eigenvalues --- 0.35284 0.35308 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35459 0.35460 0.35476 0.35480 Eigenvalues --- 0.35526 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35618 0.35622 0.37188 0.37747 0.38865 Eigenvalues --- 0.39431 0.39852 0.41221 0.42931 0.43045 Eigenvalues --- 0.43068 0.43216 0.43294 0.43548 0.43901 Eigenvalues --- 0.44002 0.44142 0.44654 0.45000 0.45862 Eigenvalues --- 0.46583 0.46755 0.47125 0.47500 0.47528 Eigenvalues --- 0.47582 0.48002 0.48047 0.48070 0.48250 Eigenvalues --- 0.48822 0.48923 0.49701 0.51656 0.51941 Eigenvalues --- 0.53269 0.53895 0.54072 0.55377 0.55894 Eigenvalues --- 0.56234 0.61552 0.64807 0.821981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.31425128D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00177 0.00646 0.30260 0.68918 Iteration 1 RMS(Cart)= 0.01931720 RMS(Int)= 0.00027120 Iteration 2 RMS(Cart)= 0.00090967 RMS(Int)= 0.00008091 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00008091 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70583 -0.00193 -0.00646 0.00243 -0.00409 2.70174 R2 2.73699 0.00045 0.00198 0.00254 0.00450 2.74149 R3 2.42355 0.00074 0.00047 -0.00165 -0.00123 2.42232 R4 2.64717 -0.00045 0.00166 -0.00297 -0.00137 2.64580 R5 2.04720 0.00009 -0.00045 0.00083 0.00038 2.04758 R6 2.80833 -0.00065 -0.00171 -0.00053 -0.00235 2.80598 R7 2.61517 0.00128 0.00108 0.00134 0.00224 2.61741 R8 2.69749 0.00002 -0.00208 0.00283 0.00082 2.69831 R9 2.35481 0.00117 0.00173 -0.00064 0.00116 2.35596 R10 2.71149 -0.00226 -0.00386 -0.00368 -0.00748 2.70401 R11 2.04571 0.00001 0.00029 -0.00007 0.00022 2.04593 R12 2.63194 0.00164 0.00618 -0.00595 0.00028 2.63222 R13 3.57869 0.00272 0.00000 0.00000 0.00000 3.57869 R14 1.92603 0.00024 -0.00026 0.00097 0.00082 1.92684 R15 3.71742 0.00049 -0.05512 0.09845 0.04328 3.76070 R16 2.56303 -0.00061 0.00204 -0.00474 -0.00284 2.56020 R17 2.56302 -0.00024 0.00004 -0.00082 -0.00081 2.56221 R18 2.62944 0.00003 0.00077 -0.00059 0.00022 2.62966 R19 2.61682 0.00012 0.00054 -0.00037 0.00016 2.61698 R20 2.62159 0.00013 0.00103 -0.00057 0.00046 2.62205 R21 2.59867 0.00018 0.00092 -0.00054 0.00037 2.59905 R22 2.61460 -0.00019 0.00084 -0.00149 -0.00062 2.61398 R23 2.63485 -0.00013 -0.00047 0.00027 -0.00020 2.63466 R24 2.04830 -0.00001 -0.00009 0.00006 -0.00003 2.04827 R25 2.63829 -0.00012 -0.00063 0.00043 -0.00020 2.63809 R26 2.04741 -0.00002 -0.00005 0.00000 -0.00005 2.04735 R27 2.63619 0.00016 0.00030 -0.00012 0.00018 2.63637 R28 2.04956 0.00000 0.00002 -0.00003 -0.00001 2.04955 R29 2.04899 0.00001 0.00010 -0.00008 0.00002 2.04900 R30 2.58552 -0.00068 -0.00409 0.00398 -0.00013 2.58539 R31 2.53893 -0.00135 -0.00987 0.00964 -0.00011 2.53881 R32 2.62576 -0.00022 -0.00025 0.00013 -0.00011 2.62566 R33 2.59969 0.00033 0.00232 -0.00221 0.00011 2.59980 R34 2.60014 -0.00021 0.00160 -0.00227 -0.00074 2.59940 R35 2.62893 0.00009 0.00038 -0.00032 0.00006 2.62899 R36 2.61058 0.00039 0.00340 -0.00442 -0.00097 2.60962 R37 2.64105 -0.00021 -0.00231 0.00287 0.00052 2.64158 R38 2.04737 -0.00002 -0.00011 0.00009 -0.00002 2.04734 R39 2.64174 -0.00015 -0.00164 0.00189 0.00025 2.64198 R40 2.84812 -0.00020 0.00018 0.00000 0.00013 2.84826 R41 2.63651 0.00017 0.00193 -0.00210 -0.00020 2.63631 R42 2.04873 0.00002 0.00016 -0.00016 0.00000 2.04873 R43 2.05273 0.00002 0.00009 -0.00001 0.00007 2.05280 R44 3.65746 0.00053 0.02081 -0.03101 -0.01016 3.64730 R45 3.83504 0.00024 0.00228 -0.00349 -0.00118 3.83386 R46 3.86738 0.00022 0.00075 -0.00040 0.00039 3.86777 R47 2.07252 -0.00001 -0.00003 -0.00005 -0.00009 2.07244 R48 2.08008 -0.00004 0.00049 -0.00101 -0.00052 2.07956 R49 2.79486 0.00005 -0.00385 0.00802 0.00417 2.79904 R50 2.76525 0.00017 -0.00001 0.00282 0.00279 2.76804 R51 2.75860 0.00013 -0.00111 0.00395 0.00281 2.76142 R52 2.07693 -0.00007 0.00016 -0.00077 -0.00061 2.07632 R53 2.07060 -0.00001 0.00004 -0.00014 -0.00010 2.07050 R54 2.86188 -0.00025 -0.00244 0.00308 0.00062 2.86249 R55 2.06986 0.00001 0.00010 0.00001 0.00011 2.06997 R56 2.07876 -0.00002 0.00043 -0.00083 -0.00040 2.07836 R57 2.86161 0.00005 -0.00059 0.00198 0.00139 2.86300 R58 2.62013 -0.00005 -0.00012 -0.00007 -0.00020 2.61993 R59 2.53497 0.00023 -0.00027 0.00108 0.00081 2.53578 R60 2.62644 0.00003 0.00013 0.00007 0.00020 2.62664 R61 2.04947 0.00000 -0.00008 0.00016 0.00008 2.04955 R62 2.53096 -0.00013 0.00098 -0.00232 -0.00134 2.52962 R63 2.62500 -0.00013 -0.00060 0.00047 -0.00012 2.62488 R64 2.05036 0.00000 0.00003 -0.00006 -0.00003 2.05033 R65 2.61666 0.00009 0.00008 0.00034 0.00043 2.61709 R66 2.05037 -0.00001 -0.00012 0.00009 -0.00003 2.05035 R67 2.04736 0.00001 0.00006 -0.00007 0.00000 2.04736 R68 2.62373 -0.00008 -0.00003 -0.00046 -0.00048 2.62324 R69 2.53429 0.00021 -0.00084 0.00164 0.00085 2.53515 R70 2.62369 0.00007 0.00005 0.00043 0.00047 2.62416 R71 2.04968 0.00001 -0.00004 0.00014 0.00010 2.04978 R72 2.53373 -0.00019 0.00136 -0.00322 -0.00184 2.53189 R73 2.62668 -0.00014 -0.00034 0.00016 -0.00020 2.62648 R74 2.05039 0.00000 0.00002 -0.00005 -0.00003 2.05036 R75 2.61428 0.00010 -0.00008 0.00076 0.00068 2.61496 R76 2.05073 -0.00002 -0.00002 -0.00010 -0.00012 2.05060 R77 2.04739 0.00001 0.00007 -0.00007 0.00000 2.04739 A1 2.08675 -0.00012 0.00088 -0.00271 -0.00162 2.08514 A2 2.03783 0.00000 -0.00151 0.00087 -0.00023 2.03761 A3 2.15859 0.00013 -0.00060 0.00185 0.00182 2.16041 A4 2.14716 -0.00022 -0.00531 0.00531 -0.00015 2.14702 A5 2.02362 0.00073 0.01989 -0.02203 -0.00201 2.02161 A6 2.11238 -0.00051 -0.01467 0.01672 0.00217 2.11455 A7 2.06847 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0.00267 -0.00349 -0.00095 -2.77662 D149 -2.91139 -0.00002 -0.00048 0.00568 0.00523 -2.90616 D150 -0.86810 -0.00004 -0.00033 0.00403 0.00375 -0.86435 D151 1.29829 -0.00009 0.00152 0.00206 0.00356 1.30185 D152 -2.55713 -0.00004 0.00972 -0.01986 -0.01008 -2.56722 D153 0.63699 0.00001 0.00581 -0.01405 -0.00815 0.62884 D154 -0.37192 -0.00006 0.01043 -0.02177 -0.01131 -0.38323 D155 2.82221 -0.00002 0.00652 -0.01596 -0.00938 2.81282 D156 1.65135 -0.00003 0.01138 -0.02261 -0.01120 1.64014 D157 -1.43772 0.00002 0.00747 -0.01680 -0.00927 -1.44699 D158 -2.69011 0.00009 0.00273 -0.00940 -0.00658 -2.69669 D159 0.49388 0.00005 0.00417 -0.01213 -0.00791 0.48598 D160 1.52964 0.00004 0.00253 -0.00961 -0.00705 1.52260 D161 -1.56955 -0.00001 0.00398 -0.01234 -0.00837 -1.57791 D162 -0.49841 -0.00004 0.00341 -0.01214 -0.00871 -0.50711 D163 2.68559 -0.00009 0.00486 -0.01487 -0.01003 2.67556 D164 -3.07668 0.00009 -0.00012 0.00342 0.00331 -3.07338 D165 0.06381 0.00008 0.00086 0.00262 0.00350 0.06731 D166 0.00977 0.00005 0.00397 -0.00264 0.00131 0.01108 D167 -3.13292 0.00004 0.00495 -0.00344 0.00150 -3.13142 D168 -0.15708 -0.00012 0.00791 -0.01764 -0.00975 -0.16684 D169 3.07938 -0.00014 -0.00101 -0.00309 -0.00413 3.07525 D170 3.03630 -0.00007 0.00403 -0.01183 -0.00779 3.02851 D171 -0.01042 -0.00008 -0.00489 0.00272 -0.00216 -0.01259 D172 -0.00164 0.00000 -0.00101 0.00104 0.00004 -0.00160 D173 -3.14012 0.00000 0.00077 -0.00010 0.00068 -3.13944 D174 3.14106 0.00002 -0.00201 0.00185 -0.00016 3.14090 D175 0.00258 0.00002 -0.00022 0.00071 0.00049 0.00307 D176 -3.04088 0.00008 -0.00798 0.01760 0.00957 -3.03131 D177 0.10366 0.00003 -0.01060 0.01878 0.00814 0.11181 D178 0.00290 0.00006 0.00287 -0.00121 0.00167 0.00458 D179 -3.13574 0.00001 0.00025 -0.00002 0.00025 -3.13549 D180 -0.00546 -0.00002 -0.00091 0.00040 -0.00051 -0.00597 D181 -3.14056 0.00000 0.00032 0.00063 0.00095 -3.13961 D182 3.13301 -0.00002 -0.00271 0.00154 -0.00116 3.13185 D183 -0.00209 0.00000 -0.00147 0.00177 0.00030 -0.00179 D184 0.00504 -0.00001 0.00003 -0.00035 -0.00033 0.00470 D185 3.14023 -0.00004 -0.00119 -0.00058 -0.00177 3.13846 D186 -3.13969 0.00005 0.00279 -0.00160 0.00118 -3.13851 D187 -0.00449 0.00002 0.00157 -0.00183 -0.00026 -0.00475 D188 -3.08035 -0.00007 0.00271 -0.00479 -0.00214 -3.08249 D189 0.05557 -0.00005 0.00235 -0.00424 -0.00191 0.05365 D190 0.01713 -0.00001 0.00122 -0.00195 -0.00075 0.01638 D191 -3.13013 0.00000 0.00086 -0.00139 -0.00053 -3.13067 D192 -0.05196 0.00013 -0.01293 0.02562 0.01276 -0.03920 D193 3.08096 0.00007 -0.00380 0.00578 0.00206 3.08302 D194 3.13178 0.00009 -0.01149 0.02294 0.01147 -3.13994 D195 -0.01849 0.00002 -0.00236 0.00311 0.00077 -0.01771 D196 -0.00547 -0.00001 0.00057 -0.00075 -0.00018 -0.00565 D197 3.13780 0.00001 0.00099 -0.00067 0.00033 3.13812 D198 -3.14132 -0.00003 0.00093 -0.00131 -0.00041 3.14146 D199 0.00195 -0.00001 0.00135 -0.00123 0.00010 0.00205 D200 3.14107 -0.00009 0.01098 -0.02210 -0.01120 3.12986 D201 0.00592 -0.00009 0.00812 -0.01910 -0.01103 -0.00511 D202 0.00826 -0.00002 0.00172 -0.00158 0.00012 0.00839 D203 -3.12688 -0.00002 -0.00114 0.00142 0.00029 -3.12658 D204 -0.00429 0.00002 -0.00119 0.00220 0.00103 -0.00325 D205 3.13862 0.00002 0.00060 0.00084 0.00145 3.14007 D206 3.13563 -0.00001 -0.00161 0.00213 0.00053 3.13615 D207 -0.00464 0.00000 0.00018 0.00077 0.00094 -0.00370 D208 0.00314 0.00000 0.00006 -0.00109 -0.00104 0.00210 D209 -3.13975 -0.00001 -0.00170 0.00025 -0.00144 -3.14120 D210 3.13788 -0.00001 0.00308 -0.00428 -0.00123 3.13665 D211 -0.00502 -0.00001 0.00131 -0.00294 -0.00164 -0.00665 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.141527 0.001800 NO RMS Displacement 0.019207 0.001200 NO Predicted change in Energy=-9.173244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114855 0.159865 -0.192884 2 6 0 2.486200 -0.242626 -0.154778 3 6 0 3.548517 0.669128 -0.133201 4 6 0 3.238716 2.121277 -0.143293 5 6 0 1.865623 2.511023 -0.182889 6 6 0 0.786297 1.572539 -0.225057 7 1 0 2.664285 -1.311310 -0.139100 8 1 0 1.667810 3.575458 -0.184268 9 8 0 4.144143 2.976222 -0.083423 10 1 0 5.821285 2.097356 -0.116942 11 8 0 0.238670 -0.775749 -0.187222 12 6 0 4.878832 0.285417 -0.095091 13 6 0 7.111268 0.301676 -0.044074 14 6 0 6.655061 -1.012909 -0.030924 15 6 0 8.467208 0.581996 -0.018721 16 6 0 7.494103 -2.101980 0.008287 17 6 0 9.333513 -0.509638 0.021852 18 1 0 8.838757 1.600156 -0.030162 19 6 0 8.861579 -1.822430 0.035206 20 1 0 7.109976 -3.114976 0.016583 21 1 0 10.402922 -0.330076 0.042588 22 1 0 9.568487 -2.644030 0.065739 23 6 0 -0.530953 2.020258 -0.292850 24 6 0 -2.167066 3.486793 -0.323213 25 6 0 -2.706048 2.208042 -0.392717 26 6 0 -2.933824 4.628952 -0.307284 27 6 0 -4.080641 2.005256 -0.462107 28 6 0 -4.317141 4.434472 -0.358615 29 1 0 -2.492349 5.616958 -0.255176 30 6 0 -4.872731 3.156909 -0.431999 31 1 0 -4.972359 5.298085 -0.343711 32 1 0 -5.952947 3.053768 -0.482361 33 7 0 5.969543 1.089006 -0.086609 34 8 0 -0.798026 3.361956 -0.275580 35 8 0 5.272231 -1.011780 -0.065355 36 30 0 -1.739698 -0.600890 -0.061160 37 7 0 -1.663751 1.302374 -0.372583 38 6 0 -4.666380 0.632881 -0.674814 39 1 0 -4.520856 0.333724 -1.719826 40 1 0 -5.753049 0.661353 -0.503500 41 7 0 -4.053097 -0.436878 0.145802 42 6 0 -4.484162 -1.758929 -0.314588 43 1 0 -5.551619 -1.771913 -0.574583 44 1 0 -4.352020 -2.469904 0.508535 45 6 0 -4.268185 -0.245405 1.578426 46 1 0 -4.152930 0.824052 1.785394 47 1 0 -5.287602 -0.519993 1.886640 48 6 0 -3.655944 -2.253001 -1.482690 49 6 0 -4.186120 -3.048787 -2.486566 50 7 0 -2.353193 -1.931869 -1.464057 51 6 0 -3.343572 -3.530026 -3.481804 52 1 0 -5.244039 -3.287755 -2.486569 53 6 0 -1.537649 -2.394348 -2.419514 54 6 0 -1.994385 -3.201470 -3.448061 55 1 0 -3.739343 -4.152690 -4.277328 56 1 0 -0.497305 -2.097928 -2.335631 57 1 0 -1.306299 -3.555446 -4.206367 58 6 0 -3.257153 -1.005774 2.412079 59 6 0 -3.537997 -1.407284 3.710889 60 7 0 -2.056415 -1.234313 1.859148 61 6 0 -2.548467 -2.038918 4.452649 62 1 0 -4.519494 -1.220617 4.133243 63 6 0 -1.098812 -1.842200 2.572294 64 6 0 -1.303600 -2.260093 3.875470 65 1 0 -2.748664 -2.356871 5.470518 66 1 0 -0.150037 -1.979941 2.063997 67 1 0 -0.505088 -2.748201 4.421324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243157 0.0422531 0.0385344 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5724.0994387483 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 -0.000276 -0.000608 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82328644 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875124D+02 **** Warning!!: The largest beta MO coefficient is 0.23875124D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 64 NMult 60 NNew 4 Iteration 12 Dimension 68 NMult 64 NNew 4 Iteration 13 Dimension 72 NMult 68 NNew 4 Iteration 14 Dimension 76 NMult 72 NNew 4 Iteration 15 Dimension 80 NMult 76 NNew 4 Iteration 16 Dimension 84 NMult 80 NNew 4 Iteration 17 Dimension 88 NMult 84 NNew 4 Iteration 18 Dimension 92 NMult 88 NNew 4 Iteration 19 Dimension 94 NMult 92 NNew 2 Iteration 20 Dimension 96 NMult 94 NNew 2 Iteration 21 Dimension 98 NMult 96 NNew 2 Iteration 22 Dimension 100 NMult 98 NNew 2 Iteration 23 Dimension 102 NMult 100 NNew 2 Iteration 24 Dimension 104 NMult 102 NNew 2 Iteration 25 Dimension 106 NMult 104 NNew 2 Iteration 26 Dimension 108 NMult 106 NNew 2 Iteration 27 Dimension 110 NMult 108 NNew 2 Iteration 28 Dimension 112 NMult 110 NNew 2 Iteration 29 Dimension 114 NMult 112 NNew 2 Iteration 30 Dimension 116 NMult 114 NNew 2 Iteration 31 Dimension 118 NMult 116 NNew 2 Iteration 32 Dimension 120 NMult 118 NNew 2 Iteration 33 Dimension 122 NMult 120 NNew 2 Iteration 34 Dimension 124 NMult 122 NNew 2 Iteration 35 Dimension 126 NMult 124 NNew 2 Iteration 36 Dimension 128 NMult 126 NNew 2 Iteration 37 Dimension 130 NMult 128 NNew 2 Iteration 38 Dimension 132 NMult 130 NNew 2 Iteration 39 Dimension 134 NMult 132 NNew 2 Iteration 40 Dimension 136 NMult 134 NNew 2 Iteration 41 Dimension 138 NMult 136 NNew 2 Iteration 42 Dimension 140 NMult 138 NNew 2 Iteration 43 Dimension 142 NMult 140 NNew 2 Iteration 44 Dimension 144 NMult 142 NNew 2 Iteration 45 Dimension 146 NMult 144 NNew 2 Iteration 46 Dimension 148 NMult 146 NNew 2 Iteration 47 Dimension 150 NMult 148 NNew 2 Iteration 48 Dimension 152 NMult 150 NNew 2 Iteration 49 Dimension 154 NMult 152 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.091 Y2= 0.091 X2-Y2-1=-6.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1= 3.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.060 Y2= 0.060 X2-Y2-1=-2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 1.7100 -1.2774 0.0575 4.5590 0.1847 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0001 0.0001 0.0002 0.0000 0.0000 2 -0.0991 0.0891 -0.0043 0.0178 0.1949 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0009 0.0007 0.0106 2 0.0411 0.0657 0.5566 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0053 -0.0034 0.0014 0.0111 -0.0007 -0.0011 2 -1.0743 0.4329 0.0232 0.2436 0.0227 -0.0393 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0750 0.0012 0.0041 -0.0232 90.00 2 2.2015 -8.9449 -0.5624 -2.4353 90.48 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 -49.7560 59.3417 -22.6286 -4.3476 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1694 -0.1138 -0.0002 0.2835 0.1890 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6842 eV -1812.01 nm f=-0.0000 =2.000 159A ->160A 0.69470 159A ->165A -0.12662 159B ->160B -0.69471 159B ->165B 0.12665 159A <-160A 0.17243 159B <-160B -0.17243 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84843165 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6540 eV 749.61 nm f=0.1847 =0.000 159A ->160A 0.71062 159B ->160B 0.71062 159A <-160A -0.11705 159B <-160B -0.11705 Excited State 3: 3.000-A 2.3858 eV 519.68 nm f=0.0000 =2.000 151A ->160A -0.14092 156A ->160A 0.17099 156A ->165A 0.10557 157A ->160A 0.53306 159A ->160A -0.12758 159A ->165A -0.13040 159A ->169A 0.11061 159A ->174A -0.23396 151B ->160B 0.14092 156B ->160B -0.17099 156B ->165B -0.10557 157B ->160B -0.53306 159B ->160B 0.12758 159B ->165B 0.13040 159B ->169B -0.11061 159B ->174B 0.23396 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.50D-04 Max=5.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.82D-04 Max=1.19D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-04 Max=3.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.34D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.81D-05 Max=2.61D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.24D-05 Max=5.37D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.15D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-05 Max=9.42D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.43D-06 Max=5.07D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.53D-06 Max=3.28D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.84D-06 Max=3.36D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-06 Max=3.60D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-06 Max=2.75D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.05D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.79D-07 Max=4.75D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.20D-07 Max=1.80D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.88D-08 Max=6.57D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.51D-08 Max=5.66D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.13D-08 Max=3.47D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.84D-08 Max=1.59D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.89D-09 Max=5.88D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.59D-09 Max=2.38D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.48D-09 Max=1.62D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.46D-09 Max=1.27D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.87D-10 Max=8.48D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.87D-10 Max=4.84D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.14D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.74D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=8.97D-11 Max=5.94D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=5.88D-11 Max=3.84D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.08D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.52D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=7.90D-12 Max=4.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649556 -0.000292801 0.000145475 2 6 -0.000997217 -0.000185301 -0.000134477 3 6 -0.000774598 0.001102262 -0.001241042 4 6 -0.001231983 0.000028221 0.003767460 5 6 -0.000213584 -0.000532848 -0.000793882 6 6 0.001926571 0.000136085 0.000006002 7 1 0.000845709 0.000161655 0.000161334 8 1 0.000119248 -0.000021682 -0.000027524 9 8 -0.001416829 0.001712149 -0.002267457 10 1 0.002354378 -0.001174353 0.001202242 11 8 -0.002055601 -0.000076458 0.000126100 12 6 0.000290983 -0.001105100 -0.000371807 13 6 0.000091259 -0.000142113 -0.000359061 14 6 -0.000053750 0.000079680 -0.000108318 15 6 0.000142578 0.000008678 0.000066578 16 6 0.000145729 -0.000083732 0.000000263 17 6 -0.000014688 0.000210543 -0.000046910 18 1 -0.000036658 0.000009667 0.000023703 19 6 -0.000202200 -0.000095859 -0.000037822 20 1 0.000003580 -0.000004526 0.000008975 21 1 0.000006429 -0.000051173 0.000010960 22 1 0.000030605 0.000020625 0.000042486 23 6 -0.002489085 0.000215211 -0.000588188 24 6 0.000093005 -0.000333685 -0.000032127 25 6 -0.000648091 0.000048652 0.000233118 26 6 -0.000335288 0.000288163 -0.000069316 27 6 -0.000019110 -0.000035986 -0.000086882 28 6 0.000432293 0.000197382 0.000017594 29 1 0.000023869 -0.000023937 0.000012097 30 6 -0.000039754 -0.000408777 -0.000070995 31 1 -0.000094564 -0.000057028 0.000028909 32 1 -0.000014050 0.000119522 0.000041173 33 7 -0.000032173 0.000111954 -0.000189219 34 8 0.000434313 -0.000358800 0.000126833 35 8 0.000070720 0.000079198 0.000328745 36 30 0.001732102 -0.000851319 -0.000093644 37 7 0.002008938 0.001267003 0.000060606 38 6 -0.000256516 -0.000161322 0.000062761 39 1 0.000106598 0.000083862 0.000010372 40 1 0.000014298 0.000038189 -0.000060022 41 7 0.000131167 0.000393362 -0.000144174 42 6 -0.000108486 -0.000417982 -0.000167828 43 1 0.000067749 0.000062361 0.000032704 44 1 0.000030201 0.000105318 0.000077415 45 6 -0.000106877 -0.000041018 0.000425151 46 1 0.000023462 -0.000051378 0.000009257 47 1 0.000050768 0.000016319 -0.000058473 48 6 0.000024262 -0.000012549 -0.000043958 49 6 -0.000089468 0.000017724 0.000146015 50 7 -0.000418879 -0.000015450 -0.000097592 51 6 0.000168262 0.000045029 -0.000047135 52 1 0.000022533 -0.000011769 -0.000037905 53 6 0.000137288 -0.000033616 -0.000176828 54 6 -0.000124832 -0.000040903 -0.000005278 55 1 0.000008922 -0.000000953 -0.000015248 56 1 -0.000043945 0.000072649 0.000071924 57 1 -0.000002624 -0.000059346 0.000010629 58 6 0.000006749 -0.000182924 -0.000014043 59 6 -0.000168646 0.000053861 -0.000102848 60 7 -0.000459828 0.000260597 0.000148330 61 6 0.000174451 -0.000047327 -0.000077898 62 1 0.000034875 -0.000024143 0.000042283 63 6 0.000265491 -0.000098416 0.000091787 64 6 -0.000159410 0.000004519 0.000060946 65 1 0.000010604 -0.000003729 0.000008572 66 1 -0.000067512 0.000074994 -0.000080116 67 1 -0.000003303 0.000012870 0.000039219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767460 RMS 0.000589922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600758 RMS 0.000281337 Search for a local minimum. Step number 7 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 2.41D-04 DEPred=-9.17D-05 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.82D-01 DXMaxT set to 2.12D-01 ITU= -1 1 1 -1 0 1 0 Eigenvalues --- 0.00778 0.00926 0.01146 0.01275 0.01530 Eigenvalues --- 0.01573 0.01609 0.01627 0.01676 0.01760 Eigenvalues --- 0.01799 0.01848 0.01862 0.02020 0.02029 Eigenvalues --- 0.02047 0.02074 0.02090 0.02113 0.02117 Eigenvalues --- 0.02131 0.02140 0.02143 0.02146 0.02154 Eigenvalues --- 0.02157 0.02162 0.02169 0.02172 0.02197 Eigenvalues --- 0.02223 0.02227 0.02235 0.02237 0.02238 Eigenvalues --- 0.02239 0.02240 0.02251 0.02253 0.02255 Eigenvalues --- 0.02259 0.02264 0.02268 0.02280 0.02298 Eigenvalues --- 0.02344 0.02347 0.02359 0.02377 0.02394 Eigenvalues --- 0.02404 0.02740 0.02933 0.02952 0.03270 Eigenvalues --- 0.03393 0.04100 0.04721 0.05017 0.05098 Eigenvalues --- 0.06542 0.06611 0.07084 0.07785 0.08879 Eigenvalues --- 0.09856 0.09965 0.10188 0.10334 0.11434 Eigenvalues --- 0.12650 0.12976 0.13805 0.14824 0.15459 Eigenvalues --- 0.15936 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16425 0.16601 0.16997 0.17686 Eigenvalues --- 0.18357 0.20404 0.21460 0.21999 0.22001 Eigenvalues --- 0.22005 0.22013 0.22180 0.22508 0.22610 Eigenvalues --- 0.22658 0.22856 0.23458 0.23587 0.23779 Eigenvalues --- 0.23926 0.24235 0.24543 0.24549 0.24575 Eigenvalues --- 0.24622 0.24769 0.24995 0.25007 0.25087 Eigenvalues --- 0.25704 0.26947 0.29567 0.30011 0.30601 Eigenvalues --- 0.33218 0.33581 0.33663 0.33783 0.34089 Eigenvalues --- 0.34191 0.34205 0.34431 0.34873 0.35282 Eigenvalues --- 0.35284 0.35308 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35459 0.35460 0.35476 0.35480 Eigenvalues --- 0.35541 0.35547 0.35577 0.35578 0.35603 Eigenvalues --- 0.35616 0.35621 0.37184 0.37737 0.38823 Eigenvalues --- 0.39459 0.39801 0.41163 0.42926 0.43045 Eigenvalues --- 0.43101 0.43217 0.43287 0.43543 0.43890 Eigenvalues --- 0.44000 0.44126 0.44606 0.45000 0.45852 Eigenvalues --- 0.46317 0.46623 0.46930 0.47499 0.47528 Eigenvalues --- 0.47558 0.47583 0.48046 0.48065 0.48075 Eigenvalues --- 0.48263 0.48925 0.49022 0.50952 0.51673 Eigenvalues --- 0.52374 0.53454 0.53896 0.55310 0.55846 Eigenvalues --- 0.55900 0.56256 0.62677 0.806841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.07600007D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26286 0.00335 0.00142 0.21949 0.51288 Iteration 1 RMS(Cart)= 0.02215519 RMS(Int)= 0.00047189 Iteration 2 RMS(Cart)= 0.00128641 RMS(Int)= 0.00023856 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00023856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023856 Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70174 -0.00039 -0.00177 0.00381 0.00194 2.70368 R2 2.74149 0.00027 -0.00183 0.00481 0.00285 2.74434 R3 2.42232 0.00067 0.00125 -0.00626 -0.00493 2.41739 R4 2.64580 -0.00003 0.00228 -0.00354 -0.00131 2.64449 R5 2.04758 -0.00003 -0.00062 0.00047 -0.00015 2.04743 R6 2.80598 0.00000 0.00044 0.00133 0.00167 2.80766 R7 2.61741 0.00076 -0.00088 0.00122 0.00011 2.61752 R8 2.69831 -0.00052 -0.00213 0.00097 -0.00105 2.69726 R9 2.35596 0.00084 0.00041 -0.00033 0.00016 2.35612 R10 2.70401 -0.00042 0.00265 -0.00215 0.00054 2.70455 R11 2.04593 -0.00004 0.00006 -0.00027 -0.00022 2.04572 R12 2.63222 0.00104 0.00433 -0.00675 -0.00258 2.62963 R13 3.57869 0.00260 0.00000 0.00000 0.00000 3.57869 R14 1.92684 0.00002 -0.00080 0.00054 -0.00012 1.92672 R15 3.76070 -0.00136 -0.07259 0.09165 0.01923 3.77993 R16 2.56020 0.00018 0.00360 -0.00264 0.00079 2.56098 R17 2.56221 -0.00002 0.00062 0.00002 0.00061 2.56282 R18 2.62966 -0.00002 0.00040 -0.00033 0.00013 2.62979 R19 2.61698 0.00005 0.00028 -0.00037 -0.00010 2.61688 R20 2.62205 0.00007 0.00043 -0.00001 0.00041 2.62246 R21 2.59905 0.00008 0.00040 -0.00031 0.00009 2.59914 R22 2.61398 0.00003 0.00108 -0.00092 0.00020 2.61418 R23 2.63466 -0.00010 -0.00020 0.00017 -0.00003 2.63463 R24 2.04827 0.00000 -0.00005 0.00004 -0.00001 2.04826 R25 2.63809 -0.00010 -0.00032 0.00017 -0.00014 2.63795 R26 2.04735 0.00000 0.00000 0.00003 0.00003 2.04739 R27 2.63637 0.00011 0.00009 -0.00009 0.00000 2.63637 R28 2.04955 0.00000 0.00002 -0.00001 0.00001 2.04957 R29 2.04900 0.00001 0.00006 -0.00003 0.00003 2.04903 R30 2.58539 -0.00042 -0.00293 0.00320 0.00028 2.58567 R31 2.53881 -0.00123 -0.00720 0.00669 -0.00067 2.53814 R32 2.62566 -0.00007 -0.00010 0.00015 0.00007 2.62572 R33 2.59980 0.00022 0.00163 -0.00150 0.00012 2.59991 R34 2.59940 0.00010 0.00172 -0.00079 0.00098 2.60038 R35 2.62899 0.00006 0.00025 -0.00058 -0.00003 2.62896 R36 2.60962 0.00038 0.00323 -0.00285 0.00039 2.61001 R37 2.64158 -0.00021 -0.00210 0.00238 0.00027 2.64185 R38 2.04734 -0.00001 -0.00007 0.00003 -0.00003 2.04731 R39 2.64198 -0.00011 -0.00139 0.00189 0.00051 2.64249 R40 2.84826 -0.00005 0.00005 0.00002 0.00035 2.84861 R41 2.63631 0.00023 0.00157 -0.00185 -0.00028 2.63603 R42 2.04873 0.00001 0.00011 -0.00006 0.00005 2.04878 R43 2.05280 0.00000 0.00001 0.00011 0.00012 2.05292 R44 3.64730 0.00073 0.02291 -0.02786 -0.00518 3.64212 R45 3.83386 0.00026 0.00250 0.00028 0.00253 3.83640 R46 3.86777 0.00020 0.00027 0.00314 0.00315 3.87092 R47 2.07244 -0.00002 0.00004 -0.00010 -0.00006 2.07237 R48 2.07956 -0.00002 0.00074 -0.00111 -0.00037 2.07920 R49 2.79904 -0.00004 -0.00592 0.00834 0.00258 2.80161 R50 2.76804 0.00021 -0.00206 0.00468 0.00290 2.77094 R51 2.76142 0.00032 -0.00289 0.00536 0.00273 2.76415 R52 2.07632 -0.00007 0.00057 -0.00122 -0.00066 2.07566 R53 2.07050 -0.00001 0.00010 -0.00011 -0.00001 2.07050 R54 2.86249 0.00002 -0.00225 0.00234 0.00015 2.86264 R55 2.06997 -0.00005 -0.00001 -0.00023 -0.00024 2.06973 R56 2.07836 -0.00007 0.00061 -0.00102 -0.00041 2.07795 R57 2.86300 -0.00006 -0.00145 0.00152 0.00013 2.86313 R58 2.61993 -0.00002 0.00006 -0.00012 -0.00006 2.61988 R59 2.53578 -0.00001 -0.00081 0.00136 0.00035 2.53613 R60 2.62664 0.00011 -0.00005 0.00037 0.00034 2.62697 R61 2.04955 -0.00002 -0.00012 0.00005 -0.00006 2.04948 R62 2.52962 0.00010 0.00171 -0.00187 -0.00018 2.52945 R63 2.62488 -0.00011 -0.00035 -0.00014 -0.00048 2.62440 R64 2.05033 0.00001 0.00004 -0.00003 0.00001 2.05035 R65 2.61709 0.00001 -0.00026 0.00037 0.00010 2.61719 R66 2.05035 -0.00002 -0.00006 -0.00011 -0.00018 2.05017 R67 2.04736 0.00001 0.00005 0.00000 0.00004 2.04740 R68 2.62324 -0.00002 0.00033 -0.00059 -0.00025 2.62299 R69 2.53515 -0.00004 -0.00124 0.00190 0.00042 2.53557 R70 2.62416 0.00009 -0.00031 0.00064 0.00036 2.62452 R71 2.04978 -0.00002 -0.00010 0.00005 -0.00005 2.04973 R72 2.53189 0.00012 0.00236 -0.00265 -0.00031 2.53157 R73 2.62648 -0.00013 -0.00011 -0.00046 -0.00054 2.62594 R74 2.05036 0.00001 0.00004 -0.00004 0.00000 2.05036 R75 2.61496 0.00002 -0.00056 0.00079 0.00023 2.61519 R76 2.05060 -0.00003 0.00008 -0.00034 -0.00026 2.05034 R77 2.04739 0.00001 0.00005 0.00000 0.00005 2.04745 A1 2.08514 -0.00055 0.00176 -0.00142 0.00028 2.08541 A2 2.03761 0.00059 -0.00086 0.00016 -0.00051 2.03710 A3 2.16041 -0.00004 -0.00178 0.00145 0.00017 2.16058 A4 2.14702 -0.00006 -0.00379 0.00382 -0.00011 2.14690 A5 2.02161 0.00091 0.01606 -0.01091 0.00525 2.02686 A6 2.11455 -0.00086 -0.01235 0.00709 -0.00515 2.10940 A7 2.06969 0.00048 0.00276 -0.00400 -0.00090 2.06879 A8 2.15168 -0.00108 -0.00574 0.00336 -0.00202 2.14966 A9 2.06180 0.00060 0.00296 0.00060 0.00289 2.06469 A10 2.05755 -0.00043 -0.00006 0.00212 0.00155 2.05910 A11 2.11624 -0.00001 -0.00043 -0.00240 -0.00407 2.11217 A12 2.10893 0.00048 0.00083 0.00186 0.00195 2.11088 A13 2.14975 0.00004 -0.00231 0.00195 -0.00022 2.14954 A14 2.03096 -0.00013 0.00040 -0.00097 -0.00062 2.03033 A15 2.10247 0.00010 0.00186 -0.00098 0.00082 2.10328 A16 2.05689 0.00053 0.00183 -0.00295 -0.00109 2.05580 A17 2.12733 -0.00031 0.00299 -0.00465 -0.00171 2.12562 A18 2.09896 -0.00022 -0.00484 0.00760 0.00281 2.10177 A19 2.23402 0.00022 0.00064 0.00131 0.00259 2.23662 A20 2.22572 -0.00008 -0.00310 0.00276 -0.00086 2.22486 A21 2.14638 0.00016 0.00318 -0.00264 0.00092 2.14730 A22 1.91108 -0.00008 -0.00008 -0.00010 -0.00005 1.91102 A23 2.10836 0.00008 0.00031 -0.00010 0.00021 2.10857 A24 1.84063 -0.00001 0.00013 -0.00008 0.00002 1.84066 A25 2.33419 -0.00006 -0.00044 0.00019 -0.00023 2.33396 A26 2.15115 -0.00003 -0.00047 0.00019 -0.00030 2.15084 A27 1.90364 0.00002 0.00086 -0.00059 0.00028 1.90392 A28 2.22840 0.00002 -0.00038 0.00041 0.00002 2.22842 A29 2.03805 -0.00005 -0.00014 0.00010 -0.00004 2.03801 A30 2.12420 -0.00001 -0.00065 0.00045 -0.00020 2.12400 A31 2.12093 0.00007 0.00079 -0.00055 0.00024 2.12117 A32 2.02591 -0.00004 0.00004 0.00008 0.00013 2.02604 A33 2.12269 0.00003 0.00003 -0.00005 -0.00002 2.12267 A34 2.13458 0.00002 -0.00008 -0.00003 -0.00011 2.13447 A35 2.12571 0.00000 -0.00007 0.00001 -0.00006 2.12565 A36 2.07556 0.00006 0.00113 -0.00075 0.00038 2.07594 A37 2.08192 -0.00005 -0.00106 0.00074 -0.00033 2.08159 A38 2.11719 0.00006 0.00033 -0.00028 0.00006 2.11725 A39 2.07995 0.00001 0.00058 -0.00037 0.00022 2.08016 A40 2.08605 -0.00007 -0.00092 0.00064 -0.00028 2.08577 A41 2.09348 -0.00022 -0.00285 0.00535 0.00258 2.09606 A42 2.25044 -0.00013 -0.00055 -0.00075 -0.00136 2.24908 A43 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1.34207 D148 -2.77662 -0.00004 0.00268 -0.00046 0.00226 -2.77436 D149 -2.90616 -0.00002 -0.00404 0.00656 0.00266 -2.90350 D150 -0.86435 0.00000 -0.00285 0.00530 0.00248 -0.86187 D151 1.30185 -0.00001 -0.00138 0.00435 0.00304 1.30489 D152 -2.56722 -0.00002 0.01449 -0.02042 -0.00584 -2.57306 D153 0.62884 0.00001 0.01036 -0.01431 -0.00405 0.62479 D154 -0.38323 -0.00004 0.01596 -0.02293 -0.00696 -0.39019 D155 2.81282 -0.00001 0.01184 -0.01682 -0.00517 2.80766 D156 1.64014 0.00005 0.01655 -0.02272 -0.00617 1.63397 D157 -1.44699 0.00008 0.01243 -0.01661 -0.00437 -1.45136 D158 -2.69669 0.00000 0.00667 -0.00996 -0.00312 -2.69982 D159 0.48598 -0.00001 0.00880 -0.01239 -0.00330 0.48267 D160 1.52260 0.00000 0.00680 -0.00968 -0.00290 1.51970 D161 -1.57791 -0.00001 0.00893 -0.01211 -0.00308 -1.58100 D162 -0.50711 -0.00003 0.00869 -0.01290 -0.00412 -0.51123 D163 2.67556 -0.00004 0.01082 -0.01533 -0.00430 2.67126 D164 -3.07338 0.00004 -0.00233 0.00507 0.00247 -3.07091 D165 0.06731 0.00003 -0.00182 0.00503 0.00302 0.07033 D166 0.01108 0.00001 0.00196 -0.00129 0.00061 0.01169 D167 -3.13142 0.00000 0.00247 -0.00133 0.00117 -3.13025 D168 -0.16684 -0.00001 0.01287 -0.01807 -0.00517 -0.17201 D169 3.07525 -0.00005 0.00209 -0.00538 -0.00297 3.07228 D170 3.02851 0.00002 0.00875 -0.01194 -0.00336 3.02515 D171 -0.01259 -0.00001 -0.00204 0.00075 -0.00116 -0.01375 D172 -0.00160 0.00001 -0.00075 0.00151 0.00074 -0.00087 D173 -3.13944 -0.00001 0.00004 0.00030 0.00036 -3.13908 D174 3.14090 0.00002 -0.00126 0.00155 0.00018 3.14108 D175 0.00307 0.00000 -0.00048 0.00034 -0.00020 0.00287 D176 -3.03131 -0.00005 -0.01298 0.01698 0.00378 -3.02753 D177 0.11181 -0.00004 -0.01378 0.01636 0.00245 0.11426 D178 0.00458 0.00000 0.00090 -0.00047 0.00035 0.00492 D179 -3.13549 0.00001 0.00010 -0.00108 -0.00099 -3.13648 D180 -0.00597 -0.00002 -0.00034 -0.00122 -0.00150 -0.00748 D181 -3.13961 -0.00003 -0.00052 -0.00051 -0.00101 -3.14062 D182 3.13185 0.00000 -0.00112 -0.00001 -0.00113 3.13072 D183 -0.00179 -0.00001 -0.00131 0.00071 -0.00063 -0.00242 D184 0.00470 0.00002 0.00028 0.00071 0.00099 0.00570 D185 3.13846 0.00003 0.00046 0.00001 0.00050 3.13897 D186 -3.13851 0.00001 0.00112 0.00136 0.00241 -3.13610 D187 -0.00475 0.00002 0.00130 0.00066 0.00192 -0.00283 D188 -3.08249 0.00001 0.00366 -0.00378 0.00004 -3.08245 D189 0.05365 -0.00001 0.00323 -0.00389 -0.00055 0.05310 D190 0.01638 0.00001 0.00146 -0.00124 0.00024 0.01662 D191 -3.13067 0.00000 0.00102 -0.00135 -0.00035 -3.13102 D192 -0.03920 -0.00006 -0.01901 0.02170 0.00299 -0.03621 D193 3.08302 0.00000 -0.00447 0.00508 0.00048 3.08350 D194 -3.13994 -0.00007 -0.01691 0.01934 0.00283 -3.13710 D195 -0.01771 -0.00001 -0.00237 0.00272 0.00033 -0.01739 D196 -0.00565 -0.00001 0.00059 -0.00084 -0.00025 -0.00590 D197 3.13812 -0.00001 0.00048 -0.00073 -0.00027 3.13786 D198 3.14146 0.00001 0.00103 -0.00073 0.00035 -3.14138 D199 0.00205 0.00000 0.00092 -0.00062 0.00033 0.00238 D200 3.12986 0.00006 0.01637 -0.02036 -0.00378 3.12608 D201 -0.00511 0.00006 0.01419 -0.01837 -0.00401 -0.00912 D202 0.00839 -0.00001 0.00125 -0.00216 -0.00090 0.00748 D203 -3.12658 -0.00001 -0.00092 -0.00017 -0.00113 -3.12772 D204 -0.00325 -0.00001 -0.00165 0.00140 -0.00028 -0.00353 D205 3.14007 -0.00001 -0.00068 0.00104 0.00037 3.14044 D206 3.13615 0.00000 -0.00155 0.00129 -0.00027 3.13589 D207 -0.00370 0.00000 -0.00057 0.00093 0.00038 -0.00332 D208 0.00210 0.00002 0.00077 0.00007 0.00087 0.00298 D209 -3.14120 0.00002 -0.00019 0.00043 0.00023 -3.14097 D210 3.13665 0.00001 0.00308 -0.00205 0.00111 3.13776 D211 -0.00665 0.00001 0.00211 -0.00169 0.00047 -0.00619 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.149258 0.001800 NO RMS Displacement 0.021746 0.001200 NO Predicted change in Energy=-6.487751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112357 0.170816 -0.158140 2 6 0 2.484495 -0.233056 -0.124997 3 6 0 3.547087 0.677474 -0.112366 4 6 0 3.236792 2.130431 -0.121370 5 6 0 1.865451 2.521912 -0.179907 6 6 0 0.784454 1.584521 -0.212211 7 1 0 2.667263 -1.300775 -0.103896 8 1 0 1.670788 3.586449 -0.207729 9 8 0 4.147550 2.981875 -0.130752 10 1 0 5.821521 2.101101 -0.039163 11 8 0 0.237789 -0.762740 -0.153519 12 6 0 4.876546 0.290148 -0.079092 13 6 0 7.109298 0.302404 -0.022837 14 6 0 6.651306 -1.011585 -0.040074 15 6 0 8.465447 0.580502 0.011416 16 6 0 7.489223 -2.102186 -0.025140 17 6 0 9.330468 -0.512780 0.026401 18 1 0 8.837902 1.598292 0.025476 19 6 0 8.856937 -1.824947 0.008746 20 1 0 7.103998 -3.114717 -0.039438 21 1 0 10.400125 -0.335414 0.052790 22 1 0 9.563042 -2.647723 0.021483 23 6 0 -0.531634 2.029198 -0.293237 24 6 0 -2.174676 3.489044 -0.334482 25 6 0 -2.708236 2.208042 -0.405090 26 6 0 -2.946991 4.627579 -0.322857 27 6 0 -4.081514 1.998647 -0.480289 28 6 0 -4.329324 4.426881 -0.380317 29 1 0 -2.510310 5.617647 -0.269837 30 6 0 -4.879008 3.147017 -0.455275 31 1 0 -4.988951 5.287219 -0.368930 32 1 0 -5.958722 3.040067 -0.509627 33 7 0 5.968417 1.092178 -0.044869 34 8 0 -0.804782 3.369890 -0.282095 35 8 0 5.268326 -1.008199 -0.072528 36 30 0 -1.752717 -0.590587 -0.057319 37 7 0 -1.661276 1.307625 -0.378284 38 6 0 -4.661413 0.623938 -0.695232 39 1 0 -4.508760 0.324209 -1.739027 40 1 0 -5.748813 0.648043 -0.529222 41 7 0 -4.050040 -0.444977 0.130356 42 6 0 -4.473153 -1.770022 -0.333665 43 1 0 -5.537073 -1.783658 -0.606347 44 1 0 -4.350319 -2.479080 0.492543 45 6 0 -4.278988 -0.255065 1.562516 46 1 0 -4.172105 0.814931 1.770521 47 1 0 -5.299579 -0.536246 1.859946 48 6 0 -3.630263 -2.265964 -1.490526 49 6 0 -4.147072 -3.070356 -2.494473 50 7 0 -2.328787 -1.939771 -1.460632 51 6 0 -3.292031 -3.555510 -3.477327 52 1 0 -5.204123 -3.312761 -2.504926 53 6 0 -1.501572 -2.406573 -2.403744 54 6 0 -1.944434 -3.223058 -3.431040 55 1 0 -3.677041 -4.184674 -4.273027 56 1 0 -0.463692 -2.104500 -2.311164 57 1 0 -1.247112 -3.580822 -4.179097 58 6 0 -3.270527 -1.008799 2.405384 59 6 0 -3.560210 -1.408346 3.702713 60 7 0 -2.064215 -1.233382 1.862508 61 6 0 -2.573408 -2.033662 4.453755 62 1 0 -4.545543 -1.225013 4.117463 63 6 0 -1.109874 -1.835625 2.584449 64 6 0 -1.323237 -2.250733 3.887271 65 1 0 -2.780025 -2.349960 5.470858 66 1 0 -0.157309 -1.970864 2.082911 67 1 0 -0.527167 -2.734177 4.440843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1240953 0.0422907 0.0385391 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5723.9436273949 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001073 0.001091 -0.000643 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82223139 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23874767D+02 **** Warning!!: The largest beta MO coefficient is 0.23874767D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 64 NMult 60 NNew 4 Iteration 12 Dimension 68 NMult 64 NNew 4 Iteration 13 Dimension 72 NMult 68 NNew 4 Iteration 14 Dimension 76 NMult 72 NNew 4 Iteration 15 Dimension 80 NMult 76 NNew 4 Iteration 16 Dimension 84 NMult 80 NNew 4 Iteration 17 Dimension 88 NMult 84 NNew 4 Iteration 18 Dimension 90 NMult 88 NNew 2 Iteration 19 Dimension 92 NMult 90 NNew 2 Iteration 20 Dimension 94 NMult 92 NNew 2 Iteration 21 Dimension 96 NMult 94 NNew 2 Iteration 22 Dimension 98 NMult 96 NNew 2 Iteration 23 Dimension 100 NMult 98 NNew 2 Iteration 24 Dimension 102 NMult 100 NNew 2 Iteration 25 Dimension 104 NMult 102 NNew 2 Iteration 26 Dimension 106 NMult 104 NNew 2 Iteration 27 Dimension 108 NMult 106 NNew 2 Iteration 28 Dimension 110 NMult 108 NNew 2 Iteration 29 Dimension 112 NMult 110 NNew 2 Iteration 30 Dimension 114 NMult 112 NNew 2 Iteration 31 Dimension 116 NMult 114 NNew 2 Iteration 32 Dimension 118 NMult 116 NNew 2 Iteration 33 Dimension 120 NMult 118 NNew 2 Iteration 34 Dimension 122 NMult 120 NNew 2 Iteration 35 Dimension 124 NMult 122 NNew 2 Iteration 36 Dimension 126 NMult 124 NNew 2 Iteration 37 Dimension 128 NMult 126 NNew 2 Iteration 38 Dimension 130 NMult 128 NNew 2 Iteration 39 Dimension 132 NMult 130 NNew 2 Iteration 40 Dimension 134 NMult 132 NNew 2 Iteration 41 Dimension 136 NMult 134 NNew 2 Iteration 42 Dimension 138 NMult 136 NNew 2 Iteration 43 Dimension 140 NMult 138 NNew 2 Iteration 44 Dimension 142 NMult 140 NNew 2 Iteration 45 Dimension 144 NMult 142 NNew 2 Iteration 46 Dimension 146 NMult 144 NNew 2 Iteration 47 Dimension 148 NMult 146 NNew 2 Iteration 48 Dimension 150 NMult 148 NNew 2 Iteration 49 Dimension 152 NMult 150 NNew 2 Iteration 50 Dimension 154 NMult 152 NNew 2 Iteration 51 Dimension 156 NMult 154 NNew 2 Iteration 52 Dimension 158 NMult 156 NNew 2 Iteration 53 Dimension 160 NMult 158 NNew 2 Iteration 54 Dimension 162 NMult 160 NNew 2 Iteration 55 Dimension 164 NMult 162 NNew 2 Iteration 56 Dimension 166 NMult 164 NNew 2 Iteration 57 Dimension 168 NMult 166 NNew 2 Iteration 58 Dimension 170 NMult 168 NNew 2 Iteration 59 Dimension 172 NMult 170 NNew 2 Iteration 60 Dimension 174 NMult 172 NNew 2 Iteration 61 Dimension 176 NMult 174 NNew 2 Iteration 62 Dimension 178 NMult 176 NNew 2 Iteration 63 Dimension 180 NMult 178 NNew 2 Iteration 64 Dimension 182 NMult 180 NNew 2 Iteration 65 Dimension 184 NMult 182 NNew 2 Iteration 66 Dimension 186 NMult 184 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.081 Y2= 0.081 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.044 Y2= 0.044 X2-Y2-1= 1.13D-14 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.060 Y2= 0.060 X2-Y2-1=-9.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0001 0.0001 0.0000 0.0000 0.0000 2 1.7182 -1.2815 0.0712 4.5997 0.1844 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0005 0.0006 0.0003 0.0000 0.0000 2 -0.0985 0.0886 -0.0045 0.0176 0.1947 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0005 0.0010 0.0128 2 0.0423 0.0552 0.5595 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0035 -0.0043 -0.0014 0.0083 -0.0023 -0.0019 2 -1.0595 0.4332 0.0231 0.2391 0.0259 -0.0384 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.1252 -0.0376 0.0217 -0.0470 90.00 2 -5.7461 -10.6375 -4.4744 -6.9527 91.36 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 -0.0001 -0.0004 -0.0002 2 -51.3559 49.9833 -28.1645 -9.8457 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1692 -0.1136 -0.0003 0.2831 0.1887 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6986 eV -1774.71 nm f=-0.0000 =2.000 159A ->160A 0.69197 159A ->165A -0.12494 159B ->160B -0.69198 159B ->165B 0.12503 159A <-160A 0.15984 159B <-160B -0.15982 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84790502 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6366 eV 757.57 nm f=0.1844 =0.000 159A ->160A 0.71099 159B ->160B 0.71099 159A <-160A -0.11898 159B <-160B -0.11898 Excited State 3: 3.000-A 2.3826 eV 520.37 nm f=0.0000 =2.000 151A ->160A -0.14070 156A ->160A 0.16975 156A ->165A 0.10423 157A ->160A 0.53707 159A ->160A -0.12781 159A ->165A -0.13868 159A ->169A 0.11495 159A ->174A -0.23352 151B ->160B 0.14070 156B ->160B -0.16975 156B ->165B -0.10423 157B ->160B -0.53707 159B ->160B 0.12781 159B ->165B 0.13868 159B ->169B -0.11495 159B ->174B 0.23352 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.37D-04 Max=5.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.55D-04 Max=1.15D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=3.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=2.57D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.71D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.17D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.11D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-05 Max=9.67D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.34D-06 Max=4.96D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.50D-06 Max=3.75D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.90D-06 Max=3.95D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-06 Max=4.37D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-06 Max=2.73D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.07D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.77D-07 Max=4.94D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.19D-07 Max=1.81D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.89D-08 Max=6.28D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.54D-08 Max=3.76D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.12D-08 Max=2.34D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.82D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.96D-09 Max=5.89D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.80D-09 Max=2.13D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.43D-09 Max=1.35D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.35D-09 Max=9.86D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=8.77D-10 Max=6.59D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=5.42D-10 Max=3.45D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.04D-10 Max=2.32D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.73D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=9.45D-11 Max=6.87D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=6.24D-11 Max=3.91D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=3.24D-11 Max=1.97D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.59D-11 Max=1.09D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=8.50D-12 Max=5.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003416362 0.000274433 -0.002884042 2 6 -0.001735533 0.000454380 0.000678224 3 6 -0.001999063 0.001940017 0.002108731 4 6 0.000798837 -0.001031251 -0.005636717 5 6 -0.001669592 -0.001346013 0.001625166 6 6 0.004901610 0.000145506 0.001079176 7 1 0.000133274 -0.000017474 -0.000062762 8 1 0.000012771 0.000082914 -0.000006618 9 8 -0.001509247 0.002315380 0.002537701 10 1 0.002079926 -0.000969594 -0.000730540 11 8 -0.005092777 -0.001890513 0.000939924 12 6 0.001144167 -0.000438759 0.000372624 13 6 -0.000229358 -0.000091290 0.000270542 14 6 -0.000043871 0.000126411 0.000032434 15 6 0.000201426 0.000000416 -0.000023453 16 6 0.000066613 -0.000144862 -0.000033037 17 6 -0.000007306 0.000217189 0.000051041 18 1 -0.000017299 0.000006305 -0.000008482 19 6 -0.000167754 -0.000084488 -0.000002842 20 1 0.000002431 0.000004670 -0.000003007 21 1 -0.000004181 -0.000011111 -0.000008772 22 1 0.000002297 0.000008333 -0.000015832 23 6 -0.003967016 0.000885816 -0.000332776 24 6 0.000299243 -0.000306513 -0.000312475 25 6 0.000069689 0.000185421 0.000334161 26 6 -0.000263398 0.000377085 -0.000159591 27 6 -0.000296113 -0.000016122 -0.000045239 28 6 0.000546203 0.000218884 0.000046425 29 1 0.000018834 0.000001119 0.000012617 30 6 0.000031181 -0.000532588 0.000037047 31 1 -0.000007320 -0.000021819 0.000036182 32 1 0.000049069 0.000004805 -0.000010584 33 7 -0.000247663 -0.000636354 -0.000030676 34 8 0.000201017 -0.000208599 0.000260241 35 8 0.000045512 0.000554946 -0.000252982 36 30 0.004028393 -0.002133518 0.000037891 37 7 0.000834056 0.001215077 -0.000019079 38 6 -0.000146982 -0.000566611 0.000282141 39 1 0.000089663 0.000042512 0.000015853 40 1 0.000000325 0.000135976 -0.000147602 41 7 0.000215966 0.000310813 0.000056235 42 6 0.000047853 0.000153155 -0.000045016 43 1 -0.000037371 0.000003053 0.000000536 44 1 0.000039556 0.000172484 0.000086876 45 6 0.000007205 0.000011512 -0.000114412 46 1 -0.000041616 0.000057260 -0.000045752 47 1 0.000071856 0.000016587 0.000019919 48 6 0.000092682 -0.000201678 -0.000226343 49 6 -0.000008370 0.000030732 0.000004835 50 7 -0.001064439 0.000225784 0.000004636 51 6 -0.000051808 -0.000038077 0.000006666 52 1 -0.000002854 -0.000028941 -0.000000348 53 6 0.000216850 0.000231542 -0.000019514 54 6 -0.000001490 0.000010472 0.000022482 55 1 -0.000021279 -0.000006308 0.000005463 56 1 0.000037373 0.000029920 0.000093292 57 1 0.000008589 -0.000014088 0.000027530 58 6 0.000055664 -0.000469617 0.000163572 59 6 -0.000041670 -0.000019136 0.000013073 60 7 -0.001292830 0.000713995 0.000153512 61 6 -0.000027533 0.000015491 0.000032353 62 1 -0.000001823 -0.000024440 0.000016248 63 6 0.000292131 -0.000007756 -0.000153442 64 6 -0.000062663 -0.000074518 -0.000071134 65 1 -0.000013578 0.000006552 0.000012944 66 1 0.000016676 0.000119848 -0.000082209 67 1 -0.000001503 0.000025244 0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636717 RMS 0.000999569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591494 RMS 0.000414245 Search for a local minimum. Step number 8 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.27D-04 DEPred=-6.49D-05 R=-8.12D+00 Trust test=-8.12D+00 RLast= 1.70D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 1 1 -1 0 1 0 Eigenvalues --- 0.00786 0.00968 0.01145 0.01421 0.01539 Eigenvalues --- 0.01568 0.01609 0.01633 0.01676 0.01760 Eigenvalues --- 0.01800 0.01851 0.01944 0.02019 0.02029 Eigenvalues --- 0.02049 0.02083 0.02113 0.02115 0.02119 Eigenvalues --- 0.02135 0.02140 0.02146 0.02153 0.02156 Eigenvalues --- 0.02160 0.02162 0.02172 0.02179 0.02200 Eigenvalues --- 0.02223 0.02227 0.02234 0.02237 0.02238 Eigenvalues --- 0.02239 0.02240 0.02250 0.02253 0.02255 Eigenvalues --- 0.02260 0.02264 0.02268 0.02280 0.02298 Eigenvalues --- 0.02344 0.02348 0.02364 0.02380 0.02393 Eigenvalues --- 0.02445 0.02729 0.02940 0.03121 0.03284 Eigenvalues --- 0.03605 0.04720 0.04818 0.05012 0.05108 Eigenvalues --- 0.06536 0.06615 0.07081 0.07775 0.08892 Eigenvalues --- 0.09869 0.09974 0.10230 0.10345 0.11436 Eigenvalues --- 0.12661 0.12980 0.13737 0.14864 0.15516 Eigenvalues --- 0.15909 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16274 0.16485 0.16897 0.17671 Eigenvalues --- 0.18136 0.20406 0.21317 0.21993 0.22000 Eigenvalues --- 0.22001 0.22003 0.22179 0.22450 0.22610 Eigenvalues --- 0.22655 0.22785 0.23379 0.23552 0.23777 Eigenvalues --- 0.23916 0.24224 0.24517 0.24545 0.24553 Eigenvalues --- 0.24589 0.24745 0.24973 0.25003 0.25060 Eigenvalues --- 0.25775 0.25970 0.29559 0.29994 0.30586 Eigenvalues --- 0.33200 0.33580 0.33663 0.33781 0.34089 Eigenvalues --- 0.34191 0.34205 0.34283 0.34707 0.35282 Eigenvalues --- 0.35284 0.35308 0.35389 0.35389 0.35428 Eigenvalues --- 0.35444 0.35450 0.35460 0.35471 0.35476 Eigenvalues --- 0.35480 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35616 0.35621 0.37079 0.37392 0.38474 Eigenvalues --- 0.39448 0.39787 0.40943 0.42445 0.42968 Eigenvalues --- 0.43075 0.43145 0.43243 0.43301 0.43556 Eigenvalues --- 0.43925 0.43998 0.44145 0.44936 0.45005 Eigenvalues --- 0.45854 0.46597 0.46831 0.47282 0.47502 Eigenvalues --- 0.47539 0.47586 0.48028 0.48047 0.48070 Eigenvalues --- 0.48259 0.48928 0.48981 0.50559 0.51663 Eigenvalues --- 0.52282 0.53454 0.53887 0.55254 0.55562 Eigenvalues --- 0.55899 0.56252 0.62480 0.805401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.69528588D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20807 0.34497 0.02062 0.12184 0.30450 Iteration 1 RMS(Cart)= 0.01533807 RMS(Int)= 0.00020622 Iteration 2 RMS(Cart)= 0.00022038 RMS(Int)= 0.00018791 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018791 Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70368 -0.00170 -0.00068 -0.00153 -0.00226 2.70142 R2 2.74434 0.00005 -0.00500 0.00362 -0.00158 2.74276 R3 2.41739 0.00359 0.00508 0.00070 0.00574 2.42313 R4 2.64449 0.00087 -0.00045 0.00229 0.00185 2.64634 R5 2.04743 0.00004 0.00005 -0.00012 -0.00008 2.04735 R6 2.80766 -0.00083 0.00064 -0.00191 -0.00114 2.80652 R7 2.61752 0.00085 0.00064 0.00014 0.00088 2.61840 R8 2.69726 -0.00040 -0.00080 -0.00034 -0.00109 2.69617 R9 2.35612 0.00122 0.00047 0.00056 0.00101 2.35713 R10 2.70455 -0.00172 0.00277 -0.00336 -0.00060 2.70395 R11 2.04572 0.00008 -0.00004 0.00014 0.00009 2.04581 R12 2.62963 0.00222 0.00479 0.00030 0.00497 2.63461 R13 3.57869 0.00231 0.00000 0.00000 0.00000 3.57869 R14 1.92672 0.00010 0.00005 0.00001 0.00001 1.92673 R15 3.77993 -0.00202 -0.05097 0.01942 -0.03146 3.74847 R16 2.56098 -0.00044 0.00119 -0.00091 0.00034 2.56133 R17 2.56282 -0.00044 0.00002 -0.00046 -0.00042 2.56240 R18 2.62979 -0.00020 0.00027 -0.00042 -0.00018 2.62962 R19 2.61688 0.00010 0.00032 -0.00014 0.00019 2.61707 R20 2.62246 -0.00013 -0.00044 0.00023 -0.00021 2.62225 R21 2.59914 0.00005 0.00008 0.00001 0.00009 2.59923 R22 2.61418 -0.00014 0.00016 -0.00005 0.00009 2.61427 R23 2.63463 -0.00011 -0.00014 -0.00003 -0.00018 2.63445 R24 2.04826 0.00000 0.00000 0.00000 0.00000 2.04825 R25 2.63795 -0.00007 0.00002 -0.00013 -0.00012 2.63783 R26 2.04739 0.00000 -0.00004 0.00004 -0.00001 2.04738 R27 2.63637 0.00016 0.00014 0.00011 0.00025 2.63662 R28 2.04957 -0.00001 -0.00001 0.00000 -0.00001 2.04956 R29 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R30 2.58567 -0.00044 -0.00122 -0.00010 -0.00133 2.58434 R31 2.53814 -0.00112 -0.00251 -0.00028 -0.00279 2.53535 R32 2.62572 0.00001 -0.00072 0.00078 0.00008 2.62581 R33 2.59991 0.00012 0.00076 -0.00022 0.00052 2.60043 R34 2.60038 -0.00044 0.00029 -0.00043 -0.00016 2.60023 R35 2.62896 0.00008 -0.00049 0.00058 0.00034 2.62929 R36 2.61001 0.00004 0.00080 0.00004 0.00089 2.61090 R37 2.64185 -0.00033 -0.00072 -0.00027 -0.00101 2.64085 R38 2.04731 0.00001 -0.00006 0.00006 0.00000 2.04731 R39 2.64249 -0.00029 -0.00101 0.00016 -0.00083 2.64166 R40 2.84861 -0.00001 -0.00102 0.00068 -0.00011 2.84850 R41 2.63603 0.00040 0.00109 -0.00014 0.00094 2.63698 R42 2.04878 -0.00001 0.00005 -0.00005 0.00000 2.04878 R43 2.05292 -0.00005 -0.00004 -0.00007 -0.00011 2.05281 R44 3.64212 0.00110 0.01184 -0.00138 0.01038 3.65250 R45 3.83640 -0.00011 0.00170 -0.00102 0.00055 3.83694 R46 3.87092 0.00000 -0.00273 0.00311 0.00011 3.87103 R47 2.07237 -0.00001 0.00011 -0.00010 0.00001 2.07238 R48 2.07920 -0.00002 0.00068 -0.00039 0.00028 2.07948 R49 2.80161 -0.00035 -0.00532 0.00223 -0.00301 2.79861 R50 2.77094 -0.00011 -0.00411 0.00221 -0.00182 2.76912 R51 2.76415 -0.00004 -0.00377 0.00178 -0.00178 2.76237 R52 2.07566 0.00004 0.00085 -0.00046 0.00039 2.07605 R53 2.07050 -0.00004 0.00009 -0.00012 -0.00003 2.07047 R54 2.86264 0.00014 -0.00123 0.00074 -0.00042 2.86221 R55 2.06973 0.00004 0.00017 -0.00012 0.00005 2.06978 R56 2.07795 -0.00007 0.00067 -0.00052 0.00015 2.07810 R57 2.86313 0.00000 -0.00108 0.00035 -0.00059 2.86254 R58 2.61988 -0.00002 0.00008 -0.00005 0.00003 2.61991 R59 2.53613 -0.00018 -0.00022 -0.00028 -0.00060 2.53553 R60 2.62697 0.00001 -0.00034 0.00026 -0.00007 2.62690 R61 2.04948 0.00001 -0.00003 0.00001 -0.00002 2.04946 R62 2.52945 -0.00007 0.00118 -0.00061 0.00057 2.53001 R63 2.62440 0.00012 0.00016 -0.00003 0.00014 2.62453 R64 2.05035 0.00001 0.00000 0.00002 0.00002 2.05037 R65 2.61719 0.00002 -0.00028 0.00016 -0.00012 2.61708 R66 2.05017 0.00005 0.00004 0.00006 0.00010 2.05027 R67 2.04740 -0.00001 0.00000 -0.00001 -0.00001 2.04740 R68 2.62299 0.00002 0.00033 -0.00011 0.00022 2.62321 R69 2.53557 -0.00023 -0.00136 0.00088 -0.00067 2.53491 R70 2.62452 0.00000 -0.00039 0.00018 -0.00018 2.62434 R71 2.04973 0.00000 -0.00004 0.00000 -0.00003 2.04969 R72 2.53157 -0.00004 0.00155 -0.00070 0.00083 2.53240 R73 2.62594 0.00009 0.00049 -0.00035 0.00018 2.62612 R74 2.05036 0.00001 0.00001 0.00002 0.00003 2.05039 R75 2.61519 0.00003 -0.00048 0.00024 -0.00024 2.61496 R76 2.05034 0.00004 0.00018 -0.00004 0.00014 2.05048 R77 2.04745 -0.00001 0.00000 -0.00001 -0.00001 2.04744 A1 2.08541 -0.00129 0.00491 -0.00722 -0.00204 2.08337 A2 2.03710 0.00156 -0.00449 0.00665 0.00268 2.03978 A3 2.16058 -0.00025 -0.00152 0.00033 -0.00058 2.16000 A4 2.14690 0.00000 -0.00251 0.00198 -0.00059 2.14631 A5 2.02686 0.00013 0.00823 -0.00484 0.00345 2.03031 A6 2.10940 -0.00013 -0.00582 0.00289 -0.00286 2.10654 A7 2.06879 0.00097 -0.00063 0.00351 0.00278 2.07157 A8 2.14966 -0.00082 -0.00179 -0.00042 -0.00237 2.14729 A9 2.06469 -0.00015 0.00240 -0.00303 -0.00037 2.06432 A10 2.05910 -0.00126 0.00199 -0.00471 -0.00264 2.05646 A11 2.11217 0.00126 -0.00214 0.00489 0.00291 2.11508 A12 2.11088 0.00009 0.00080 0.00002 0.00076 2.11164 A13 2.14954 0.00022 -0.00158 0.00156 -0.00001 2.14952 A14 2.03033 -0.00014 0.00126 -0.00138 -0.00011 2.03022 A15 2.10328 -0.00008 0.00027 -0.00017 0.00010 2.10339 A16 2.05580 0.00139 -0.00175 0.00490 0.00307 2.05887 A17 2.12562 -0.00044 0.00211 -0.00179 0.00034 2.12596 A18 2.10177 -0.00095 -0.00040 -0.00311 -0.00341 2.09836 A19 2.23662 0.00011 -0.00183 0.00203 0.00060 2.23722 A20 2.22486 0.00019 -0.00209 0.00125 -0.00063 2.22424 A21 2.14730 -0.00015 0.00138 -0.00042 0.00080 2.14810 A22 1.91102 -0.00004 0.00071 -0.00083 -0.00017 1.91085 A23 2.10857 0.00006 0.00017 -0.00005 0.00011 2.10868 A24 1.84066 -0.00007 0.00008 -0.00010 -0.00001 1.84065 A25 2.33396 0.00001 -0.00025 0.00015 -0.00011 2.33385 A26 2.15084 0.00007 -0.00019 0.00029 0.00011 2.15096 A27 1.90392 -0.00013 0.00067 -0.00070 -0.00004 1.90388 A28 2.22842 0.00006 -0.00048 0.00040 -0.00008 2.22835 A29 2.03801 -0.00007 -0.00012 -0.00004 -0.00016 2.03786 A30 2.12400 0.00002 0.00001 -0.00015 -0.00014 2.12387 A31 2.12117 0.00005 0.00011 0.00019 0.00029 2.12146 A32 2.02604 -0.00010 -0.00002 -0.00021 -0.00024 2.02580 A33 2.12267 0.00005 -0.00003 0.00015 0.00012 2.12279 A34 2.13447 0.00005 0.00006 0.00006 0.00012 2.13459 A35 2.12565 -0.00001 -0.00002 0.00001 -0.00001 2.12564 A36 2.07594 0.00002 0.00026 -0.00004 0.00023 2.07617 A37 2.08159 -0.00001 -0.00024 0.00003 -0.00021 2.08138 A38 2.11725 0.00005 0.00019 0.00000 0.00018 2.11743 A39 2.08016 -0.00002 0.00016 -0.00011 0.00005 2.08022 A40 2.08577 -0.00003 -0.00034 0.00011 -0.00023 2.08554 A41 2.09606 -0.00061 -0.00330 0.00066 -0.00269 2.09337 A42 2.24908 -0.00001 0.00121 -0.00103 0.00026 2.24934 A43 1.93801 0.00062 0.00210 0.00033 0.00243 1.94044 A44 2.15053 0.00014 0.00038 0.00036 0.00077 2.15130 A45 1.88009 -0.00007 0.00012 0.00020 0.00034 1.88042 A46 2.25257 -0.00007 -0.00050 -0.00056 -0.00111 2.25146 A47 2.11832 0.00006 -0.00029 0.00002 -0.00028 2.11804 A48 1.88490 -0.00004 0.00004 -0.00040 -0.00039 1.88451 A49 2.27996 -0.00002 0.00021 0.00036 0.00068 2.28064 A50 2.02184 -0.00023 -0.00041 -0.00046 -0.00086 2.02098 A51 2.12987 0.00010 -0.00047 0.00053 0.00006 2.12993 A52 2.13147 0.00013 0.00088 -0.00008 0.00079 2.13226 A53 2.02461 -0.00018 0.00043 -0.00076 -0.00042 2.02419 A54 2.12318 0.00013 -0.00409 0.00358 -0.00012 2.12306 A55 2.13186 0.00005 0.00307 -0.00230 0.00054 2.13240 A56 2.12183 0.00012 -0.00003 0.00033 0.00032 2.12215 A57 2.07973 -0.00004 0.00093 -0.00058 0.00034 2.08007 A58 2.08163 -0.00008 -0.00090 0.00025 -0.00066 2.08097 A59 2.12906 0.00009 -0.00019 0.00055 0.00042 2.12948 A60 2.07725 -0.00004 0.00061 -0.00049 0.00009 2.07735 A61 2.07678 -0.00004 -0.00048 -0.00002 -0.00052 2.07626 A62 2.05973 -0.00002 0.00044 -0.00082 -0.00031 2.05943 A63 2.32063 -0.00009 0.00013 0.00019 0.00024 2.32087 A64 1.90282 0.00010 -0.00057 0.00063 0.00007 1.90289 A65 1.85800 -0.00022 -0.00123 -0.00008 -0.00128 1.85671 A66 1.86634 0.00014 -0.00088 0.00099 0.00016 1.86650 A67 1.60034 0.00019 0.01480 -0.00699 0.00733 1.60767 A68 1.76393 0.00002 0.01826 -0.00831 0.01012 1.77405 A69 1.74101 0.00040 0.03829 -0.01784 0.02026 1.76128 A70 2.15662 -0.00006 -0.01637 0.00621 -0.00905 2.14757 A71 2.06276 -0.00025 -0.02529 0.01164 -0.01266 2.05010 A72 1.97812 0.00004 0.00565 -0.00331 0.00436 1.98248 A73 1.86349 -0.00028 -0.00111 0.00009 -0.00097 1.86253 A74 2.16334 0.00039 -0.01880 0.00954 -0.00870 2.15465 A75 2.22604 -0.00011 0.02168 -0.00989 0.01121 2.23725 A76 1.90860 -0.00007 -0.00236 0.00031 -0.00214 1.90646 A77 1.91634 -0.00007 0.00131 -0.00126 -0.00006 1.91628 A78 2.00367 -0.00002 -0.00500 0.00331 -0.00133 2.00234 A79 1.86207 0.00000 -0.00002 -0.00025 -0.00023 1.86184 A80 1.84998 0.00004 0.00087 -0.00054 0.00027 1.85024 A81 1.91700 0.00012 0.00537 -0.00175 0.00349 1.92050 A82 1.93512 -0.00015 0.00287 -0.00284 0.00013 1.93525 A83 1.96826 0.00003 0.00276 -0.00117 0.00166 1.96991 A84 1.96276 0.00002 0.00391 -0.00435 -0.00048 1.96228 A85 1.94903 -0.00004 0.00279 -0.00160 0.00124 1.95027 A86 1.89001 -0.00019 0.00189 -0.00309 -0.00133 1.88868 A87 1.95731 0.00016 -0.00561 0.00477 -0.00068 1.95663 A88 1.86268 0.00004 0.00067 -0.00065 0.00005 1.86273 A89 1.92336 -0.00007 -0.00013 0.00005 -0.00027 1.92309 A90 1.87719 0.00010 0.00066 0.00024 0.00100 1.87819 A91 1.87288 -0.00007 -0.00110 0.00159 0.00034 1.87322 A92 1.95725 0.00005 0.00423 -0.00269 0.00141 1.95866 A93 1.95618 0.00001 -0.00202 0.00066 -0.00084 1.95534 A94 1.86400 -0.00001 -0.00009 -0.00018 -0.00022 1.86377 A95 1.89168 0.00009 -0.00143 0.00143 -0.00013 1.89154 A96 1.91781 -0.00007 0.00026 -0.00065 -0.00054 1.91727 A97 2.13596 0.00016 0.00167 -0.00056 0.00111 2.13707 A98 2.02975 -0.00016 -0.00126 0.00007 -0.00096 2.02879 A99 2.11607 0.00001 0.00005 -0.00011 -0.00006 2.11601 A100 2.07738 -0.00005 0.00047 -0.00030 0.00017 2.07755 A101 2.09438 0.00004 -0.00064 0.00045 -0.00018 2.09420 A102 2.11142 0.00001 0.00016 -0.00015 0.00001 2.11143 A103 2.03992 0.00024 0.02160 -0.01036 0.01114 2.05106 A104 2.14533 -0.00040 -0.02054 0.00966 -0.01081 2.13452 A105 2.09308 0.00016 -0.00059 0.00066 0.00010 2.09318 A106 2.08258 0.00000 -0.00018 0.00013 -0.00006 2.08252 A107 2.09742 -0.00002 0.00004 -0.00010 -0.00005 2.09738 A108 2.10318 0.00002 0.00011 -0.00002 0.00010 2.10328 A109 2.13012 -0.00013 0.00037 -0.00043 -0.00007 2.13005 A110 2.01971 -0.00002 0.00081 -0.00083 0.00000 2.01971 A111 2.13335 0.00015 -0.00121 0.00126 0.00007 2.13342 A112 2.06705 0.00001 -0.00010 0.00005 -0.00007 2.06698 A113 2.12055 0.00001 -0.00010 0.00009 0.00000 2.12055 A114 2.09556 -0.00002 0.00019 -0.00013 0.00007 2.09563 A115 2.12263 0.00019 0.00239 -0.00171 0.00074 2.12337 A116 2.04496 -0.00026 -0.00212 0.00140 -0.00074 2.04422 A117 2.11486 0.00007 -0.00016 0.00013 -0.00007 2.11478 A118 2.07916 -0.00008 0.00045 -0.00018 0.00024 2.07941 A119 2.09246 0.00006 -0.00069 0.00049 -0.00019 2.09227 A120 2.11154 0.00001 0.00025 -0.00032 -0.00006 2.11149 A121 2.05262 0.00052 0.02325 -0.00922 0.01368 2.06630 A122 2.13864 -0.00062 -0.02309 0.00929 -0.01347 2.12518 A123 2.09171 0.00010 -0.00006 -0.00020 -0.00011 2.09160 A124 2.08188 -0.00001 -0.00006 -0.00001 -0.00005 2.08182 A125 2.09772 -0.00001 0.00005 -0.00005 0.00000 2.09772 A126 2.10359 0.00002 0.00000 0.00006 0.00006 2.10364 A127 2.13216 -0.00010 0.00019 0.00003 0.00014 2.13230 A128 2.01790 -0.00007 0.00165 -0.00157 0.00013 2.01804 A129 2.13310 0.00017 -0.00184 0.00152 -0.00027 2.13283 A130 2.06648 0.00002 -0.00037 0.00022 -0.00017 2.06631 A131 2.12051 -0.00002 -0.00011 0.00000 -0.00010 2.12041 A132 2.09619 -0.00001 0.00048 -0.00022 0.00027 2.09646 D1 0.02540 -0.00054 -0.01583 0.00245 -0.01334 0.01206 D2 -3.12224 -0.00047 -0.02193 0.00815 -0.01367 -3.13591 D3 -3.13017 0.00030 0.02466 -0.01603 0.00871 -3.12146 D4 0.00538 0.00037 0.01856 -0.01032 0.00838 0.01375 D5 -0.03962 0.00046 0.01611 -0.00122 0.01486 -0.02476 D6 3.10168 0.00052 0.01090 0.00332 0.01410 3.11578 D7 3.11700 -0.00045 -0.02756 0.01859 -0.00882 3.10817 D8 -0.02489 -0.00039 -0.03277 0.02313 -0.00959 -0.03447 D9 3.05548 -0.00051 -0.03499 0.01286 -0.02246 3.03303 D10 -0.10075 0.00036 0.00712 -0.00655 0.00065 -0.10010 D11 0.00996 -0.00012 -0.00318 -0.00344 -0.00662 0.00333 D12 3.14055 0.00004 -0.00356 0.00306 -0.00054 3.14001 D13 -3.12531 -0.00019 0.00294 -0.00938 -0.00630 -3.13161 D14 0.00528 -0.00003 0.00257 -0.00288 -0.00022 0.00506 D15 -0.02967 0.00079 0.02113 0.00313 0.02428 -0.00539 D16 -3.12289 -0.00130 -0.02675 -0.00163 -0.02841 3.13189 D17 3.12238 0.00064 0.02155 -0.00307 0.01850 3.14088 D18 0.02916 -0.00145 -0.02633 -0.00783 -0.03418 -0.00502 D19 -3.12327 -0.00076 -0.01495 0.00429 -0.01065 -3.13391 D20 0.01477 -0.00053 -0.01051 0.00346 -0.00703 0.00774 D21 0.00735 -0.00060 -0.01537 0.01082 -0.00457 0.00278 D22 -3.13780 -0.00036 -0.01092 0.00999 -0.00095 -3.13875 D23 0.01477 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-0.00586 0.21670 D78 -0.01447 0.00004 -0.00315 0.00668 0.00352 -0.01095 D79 -2.91089 0.00008 -0.01406 0.00946 -0.00456 -2.91546 D80 0.00917 0.00001 0.00460 -0.00307 0.00151 0.01068 D81 -3.12783 -0.00009 -0.00335 0.00131 -0.00205 -3.12988 D82 -3.13298 -0.00003 0.00531 -0.00448 0.00080 -3.13218 D83 0.01321 -0.00013 -0.00265 -0.00011 -0.00276 0.01045 D84 0.00545 0.00001 -0.00100 0.00158 0.00059 0.00605 D85 -3.13882 -0.00002 -0.00109 0.00020 -0.00088 -3.13970 D86 -3.13546 0.00006 -0.00186 0.00331 0.00146 -3.13399 D87 0.00345 0.00003 -0.00195 0.00194 -0.00001 0.00344 D88 -0.02147 0.00016 0.00078 0.00404 0.00480 -0.01667 D89 3.11952 0.00012 0.00154 0.00251 0.00404 3.12356 D90 -0.01975 -0.00002 -0.00512 0.00258 -0.00252 -0.02227 D91 3.03341 -0.00004 -0.01136 0.00898 -0.00242 3.03099 D92 3.11608 0.00011 0.00485 -0.00290 0.00194 3.11802 D93 -0.11395 0.00009 -0.00138 0.00350 0.00204 -0.11191 D94 0.00055 0.00006 0.00351 -0.00395 -0.00042 0.00013 D95 2.88540 0.00011 0.00756 -0.00318 0.00435 2.88975 D96 -3.13587 -0.00006 -0.00544 0.00098 -0.00442 -3.14030 D97 -0.25102 -0.00001 -0.00138 0.00174 0.00035 -0.25067 D98 -0.00853 -0.00002 -0.00171 0.00015 -0.00155 -0.01008 D99 3.13592 -0.00003 0.00002 -0.00165 -0.00164 3.13428 D100 3.13575 0.00001 -0.00161 0.00152 -0.00008 3.13567 D101 -0.00298 0.00001 0.00012 -0.00028 -0.00016 -0.00315 D102 0.01672 0.00001 0.00247 -0.00090 0.00157 0.01829 D103 -3.13986 0.00000 -0.00105 0.00209 0.00106 -3.13880 D104 -3.03596 0.00003 0.00922 -0.00766 0.00151 -3.03445 D105 0.09065 0.00002 0.00570 -0.00467 0.00099 0.09164 D106 -1.29499 0.00008 0.01730 -0.01539 0.00190 -1.29309 D107 2.95070 0.00017 0.01794 -0.01455 0.00345 2.95415 D108 0.78111 0.00008 0.01350 -0.01368 -0.00016 0.78095 D109 1.75271 0.00004 0.01048 -0.00849 0.00195 1.75467 D110 -0.28478 0.00013 0.01112 -0.00765 0.00350 -0.28128 D111 -2.45437 0.00004 0.00668 -0.00678 -0.00011 -2.45448 D112 -0.00275 0.00001 0.00094 -0.00046 0.00047 -0.00228 D113 -3.12937 0.00002 0.00445 -0.00344 0.00098 -3.12838 D114 3.13598 0.00002 -0.00078 0.00134 0.00056 3.13653 D115 0.00936 0.00003 0.00272 -0.00164 0.00107 0.01043 D116 -0.24612 -0.00019 -0.01082 0.00841 -0.00232 -0.24844 D117 -3.09024 -0.00014 -0.01909 0.00948 -0.00955 -3.09979 D118 -2.06965 -0.00034 -0.03931 0.02211 -0.01776 -2.08741 D119 1.36941 -0.00029 -0.04758 0.02318 -0.02499 1.34442 D120 1.53432 0.00034 0.03623 -0.01418 0.02289 1.55721 D121 -1.30980 0.00038 0.02796 -0.01311 0.01566 -1.29414 D122 2.93224 0.00003 -0.00167 0.00422 0.00229 2.93453 D123 -0.31539 0.00010 0.00378 0.00366 0.00713 -0.30826 D124 -1.61349 0.00027 0.02380 -0.00838 0.01559 -1.59790 D125 1.42207 0.00034 0.02925 -0.00895 0.02043 1.44249 D126 1.08559 -0.00044 -0.05762 0.02976 -0.02752 1.05807 D127 -2.16204 -0.00037 -0.05217 0.02919 -0.02268 -2.18472 D128 2.91003 0.00019 0.00144 0.00349 0.00542 2.91544 D129 -0.20906 0.00010 -0.01212 0.01022 -0.00143 -0.21049 D130 1.21277 -0.00020 -0.02940 0.01881 -0.01114 1.20163 D131 -1.90632 -0.00029 -0.04296 0.02554 -0.01798 -1.92430 D132 -1.51204 0.00043 0.04490 -0.01588 0.02872 -1.48332 D133 1.65206 0.00033 0.03133 -0.00915 0.02187 1.67393 D134 -2.93856 0.00000 -0.01579 0.01511 -0.00070 -2.93926 D135 1.12596 0.00006 -0.02576 0.02421 -0.00148 1.12447 D136 -0.82994 -0.00007 -0.02115 0.01714 -0.00401 -0.83395 D137 -3.04861 -0.00001 -0.03111 0.02624 -0.00479 -3.05340 D138 1.17539 0.00001 -0.01808 0.01572 -0.00243 1.17296 D139 -1.04327 0.00007 -0.02804 0.02481 -0.00322 -1.04649 D140 -0.70680 -0.00002 -0.01841 0.01091 -0.00762 -0.71441 D141 -2.75273 0.00007 -0.02204 0.01454 -0.00757 -2.76030 D142 1.46187 -0.00003 -0.02070 0.01337 -0.00754 1.45432 D143 1.51488 -0.00008 -0.00909 0.00358 -0.00566 1.50922 D144 -0.53105 0.00001 -0.01271 0.00721 -0.00561 -0.53666 D145 -2.59964 -0.00008 -0.01138 0.00604 -0.00559 -2.60523 D146 -0.69957 -0.00007 -0.00430 0.00288 -0.00138 -0.70095 D147 1.34207 -0.00010 -0.00274 0.00214 -0.00066 1.34141 D148 -2.77436 -0.00015 -0.00071 -0.00026 -0.00094 -2.77530 D149 -2.90350 0.00008 -0.01387 0.01129 -0.00253 -2.90603 D150 -0.86187 0.00006 -0.01231 0.01055 -0.00180 -0.86367 D151 1.30489 0.00001 -0.01028 0.00815 -0.00209 1.30280 D152 -2.57306 0.00000 0.01847 -0.01272 0.00567 -2.56739 D153 0.62479 -0.00001 0.00492 -0.00083 0.00393 0.62872 D154 -0.39019 0.00001 0.01791 -0.01127 0.00659 -0.38360 D155 2.80766 0.00000 0.00436 0.00062 0.00485 2.81251 D156 1.63397 0.00008 0.01902 -0.01188 0.00707 1.64104 D157 -1.45136 0.00007 0.00546 0.00001 0.00532 -1.44604 D158 -2.69982 -0.00004 0.01674 -0.01267 0.00396 -2.69585 D159 0.48267 -0.00003 0.01319 -0.00743 0.00577 0.48844 D160 1.51970 -0.00002 0.02018 -0.01593 0.00413 1.52383 D161 -1.58100 0.00000 0.01664 -0.01070 0.00593 -1.57506 D162 -0.51123 -0.00002 0.02096 -0.01617 0.00477 -0.50646 D163 2.67126 0.00000 0.01742 -0.01094 0.00658 2.67783 D164 -3.07091 -0.00002 -0.01381 0.01176 -0.00210 -3.07301 D165 0.07033 -0.00003 -0.01028 0.00780 -0.00252 0.06781 D166 0.01169 -0.00001 0.00038 -0.00070 -0.00030 0.01139 D167 -3.13025 -0.00002 0.00391 -0.00466 -0.00072 -3.13097 D168 -0.17201 0.00009 0.01887 -0.01183 0.00698 -0.16503 D169 3.07228 0.00005 0.01478 -0.01189 0.00298 3.07526 D170 3.02515 0.00008 0.00544 -0.00008 0.00522 3.03037 D171 -0.01375 0.00004 0.00135 -0.00013 0.00122 -0.01253 D172 -0.00087 -0.00001 -0.00266 0.00208 -0.00059 -0.00146 D173 -3.13908 -0.00001 0.00120 -0.00186 -0.00066 -3.13974 D174 3.14108 0.00000 -0.00622 0.00608 -0.00016 3.14092 D175 0.00287 0.00000 -0.00236 0.00214 -0.00024 0.00263 D176 -3.02753 -0.00012 -0.00757 0.00074 -0.00683 -3.03436 D177 0.11426 -0.00005 -0.01108 0.00607 -0.00501 0.10925 D178 0.00492 -0.00004 -0.00079 -0.00046 -0.00126 0.00367 D179 -3.13648 0.00003 -0.00430 0.00486 0.00057 -3.13591 D180 -0.00748 0.00002 0.00318 -0.00262 0.00056 -0.00692 D181 -3.14062 -0.00002 0.00374 -0.00431 -0.00056 -3.14118 D182 3.13072 0.00001 -0.00069 0.00133 0.00063 3.13136 D183 -0.00242 -0.00002 -0.00013 -0.00035 -0.00049 -0.00291 D184 0.00570 0.00001 -0.00150 0.00185 0.00036 0.00606 D185 3.13897 0.00004 -0.00205 0.00351 0.00146 3.14043 D186 -3.13610 -0.00006 0.00224 -0.00382 -0.00158 -3.13769 D187 -0.00283 -0.00003 0.00168 -0.00216 -0.00048 -0.00331 D188 -3.08245 0.00004 -0.00302 0.00508 0.00227 -3.08018 D189 0.05310 0.00003 -0.00234 0.00423 0.00202 0.05511 D190 0.01662 0.00001 0.00063 -0.00034 0.00038 0.01700 D191 -3.13102 0.00000 0.00131 -0.00118 0.00013 -3.13089 D192 -0.03621 -0.00011 -0.00826 -0.00099 -0.00916 -0.04537 D193 3.08350 -0.00003 0.00496 -0.00740 -0.00264 3.08087 D194 -3.13710 -0.00010 -0.01183 0.00427 -0.00739 3.13869 D195 -0.01739 -0.00002 0.00138 -0.00214 -0.00086 -0.01825 D196 -0.00590 0.00000 -0.00143 0.00172 0.00027 -0.00563 D197 3.13786 -0.00001 0.00079 -0.00100 -0.00024 3.13761 D198 -3.14138 0.00001 -0.00211 0.00257 0.00053 -3.14084 D199 0.00238 0.00000 0.00011 -0.00014 0.00002 0.00240 D200 3.12608 0.00012 0.01121 -0.00371 0.00781 3.13389 D201 -0.00912 0.00012 0.00726 0.00017 0.00766 -0.00146 D202 0.00748 0.00002 -0.00261 0.00327 0.00070 0.00818 D203 -3.12772 0.00002 -0.00657 0.00715 0.00055 -3.12716 D204 -0.00353 0.00000 0.00028 -0.00067 -0.00044 -0.00397 D205 3.14044 -0.00002 0.00211 -0.00322 -0.00110 3.13934 D206 3.13589 0.00001 -0.00195 0.00205 0.00008 3.13597 D207 -0.00332 -0.00001 -0.00012 -0.00050 -0.00059 -0.00391 D208 0.00298 -0.00001 0.00177 -0.00185 -0.00004 0.00293 D209 -3.14097 0.00001 -0.00003 0.00067 0.00062 -3.14035 D210 3.13776 -0.00001 0.00599 -0.00600 0.00012 3.13787 D211 -0.00619 0.00001 0.00418 -0.00348 0.00077 -0.00541 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.083652 0.001800 NO RMS Displacement 0.015361 0.001200 NO Predicted change in Energy=-2.998914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115134 0.162049 -0.190308 2 6 0 2.486580 -0.239389 -0.151117 3 6 0 3.547820 0.674066 -0.130110 4 6 0 3.238730 2.126615 -0.144968 5 6 0 1.866538 2.515139 -0.186914 6 6 0 0.787955 1.575673 -0.224949 7 1 0 2.674626 -1.306183 -0.131846 8 1 0 1.669135 3.579513 -0.199282 9 8 0 4.147422 2.980636 -0.116989 10 1 0 5.821908 2.097721 -0.063220 11 8 0 0.237262 -0.772561 -0.183293 12 6 0 4.877447 0.286280 -0.090285 13 6 0 7.110127 0.299610 -0.027415 14 6 0 6.652591 -1.014499 -0.039223 15 6 0 8.466135 0.578459 0.010138 16 6 0 7.490656 -2.104890 -0.015565 17 6 0 9.331279 -0.514438 0.034584 18 1 0 8.838015 1.596509 0.019703 19 6 0 8.858059 -1.826915 0.022096 20 1 0 7.105773 -3.117595 -0.025978 21 1 0 10.400826 -0.336911 0.063951 22 1 0 9.564481 -2.649278 0.041889 23 6 0 -0.530583 2.023283 -0.294407 24 6 0 -2.167672 3.487580 -0.322917 25 6 0 -2.705813 2.208308 -0.390949 26 6 0 -2.935431 4.629480 -0.307528 27 6 0 -4.080274 2.003869 -0.461327 28 6 0 -4.318159 4.433274 -0.357572 29 1 0 -2.494558 5.617758 -0.255798 30 6 0 -4.872882 3.154955 -0.431053 31 1 0 -4.975293 5.295442 -0.341452 32 1 0 -5.953202 3.052414 -0.480464 33 7 0 5.969242 1.088848 -0.059195 34 8 0 -0.798019 3.364331 -0.276175 35 8 0 5.269693 -1.011642 -0.076906 36 30 0 -1.735071 -0.601377 -0.059676 37 7 0 -1.660876 1.304627 -0.371822 38 6 0 -4.665653 0.631594 -0.676556 39 1 0 -4.515157 0.334475 -1.721416 40 1 0 -5.752989 0.659938 -0.509810 41 7 0 -4.054123 -0.438478 0.144551 42 6 0 -4.482746 -1.761211 -0.317972 43 1 0 -5.549849 -1.775063 -0.578781 44 1 0 -4.350179 -2.471534 0.505619 45 6 0 -4.273587 -0.250529 1.577491 46 1 0 -4.160713 0.818519 1.787338 47 1 0 -5.293172 -0.528041 1.882022 48 6 0 -3.652936 -2.253269 -1.485603 49 6 0 -4.181175 -3.049083 -2.490458 50 7 0 -2.350744 -1.930492 -1.465739 51 6 0 -3.336918 -3.528846 -3.485155 52 1 0 -5.238752 -3.289358 -2.492127 53 6 0 -1.533671 -2.391265 -2.421006 54 6 0 -1.988243 -3.199115 -3.449930 55 1 0 -3.731065 -4.151756 -4.281318 56 1 0 -0.494068 -2.092819 -2.335671 57 1 0 -1.298955 -3.553264 -4.207091 58 6 0 -3.262854 -1.010278 2.411628 59 6 0 -3.546330 -1.416317 3.708438 60 7 0 -2.059405 -1.231989 1.862130 61 6 0 -2.556029 -2.044783 4.452033 62 1 0 -4.529775 -1.235194 4.128558 63 6 0 -1.101086 -1.836991 2.577273 64 6 0 -1.308137 -2.258309 3.878985 65 1 0 -2.757944 -2.365844 5.468606 66 1 0 -0.150579 -1.969349 2.070930 67 1 0 -0.509147 -2.743163 4.427082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242190 0.0422595 0.0385392 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5723.2449235355 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001341 -0.000871 0.000623 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82406182 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875265D+02 **** Warning!!: The largest beta MO coefficient is 0.23875265D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 54 NMult 48 NNew 6 Iteration 10 Dimension 60 NMult 54 NNew 6 Iteration 11 Dimension 64 NMult 60 NNew 4 Iteration 12 Dimension 68 NMult 64 NNew 4 Iteration 13 Dimension 72 NMult 68 NNew 4 Iteration 14 Dimension 76 NMult 72 NNew 4 Iteration 15 Dimension 80 NMult 76 NNew 4 Iteration 16 Dimension 84 NMult 80 NNew 4 Iteration 17 Dimension 88 NMult 84 NNew 4 Iteration 18 Dimension 90 NMult 88 NNew 2 Iteration 19 Dimension 92 NMult 90 NNew 2 Iteration 20 Dimension 94 NMult 92 NNew 2 Iteration 21 Dimension 96 NMult 94 NNew 2 Iteration 22 Dimension 98 NMult 96 NNew 2 Iteration 23 Dimension 100 NMult 98 NNew 2 Iteration 24 Dimension 102 NMult 100 NNew 2 Iteration 25 Dimension 104 NMult 102 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 X2-Y2-1=-2.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 ExtSpn: IState= 3 X2= 1.060 Y2= 0.060 X2-Y2-1= 3.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0001 0.0000 0.0000 2 1.7119 -1.2789 0.0626 4.5703 0.1866 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0004 0.0002 0.0000 0.0000 2 -0.1000 0.0896 -0.0043 0.0180 0.1964 3 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0004 0.0007 0.0107 2 0.0432 0.0623 0.5589 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0005 -0.0034 -0.0019 0.0056 0.0000 -0.0024 2 -1.0862 0.4363 0.0235 0.2472 0.0231 -0.0403 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0565 -0.0171 -0.0033 -0.0257 90.00 2 0.3103 -9.4104 -3.9932 -4.3644 90.86 3 0.0000 0.0000 0.0000 0.0000 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 -0.0004 -0.0001 2 -52.2865 56.3494 -24.7535 -6.8969 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1712 -0.1146 -0.0003 0.2860 0.1907 3 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: 3.000-A -0.6743 eV -1838.78 nm f=-0.0000 =2.000 159A ->160A 0.69681 159A ->165A -0.12779 159B ->160B -0.69682 159B ->165B 0.12781 159A <-160A 0.18110 159B <-160B -0.18109 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -3624.84884093 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 1.000-A 1.6667 eV 743.90 nm f=0.1866 =0.000 159A ->160A 0.71032 159B ->160B 0.71032 159A <-160A -0.11595 159B <-160B -0.11595 Excited State 3: 3.000-A 2.3918 eV 518.37 nm f=0.0000 =2.000 151A ->160A -0.14098 156A ->160A 0.17070 156A ->165A 0.10532 157A ->160A 0.53121 158A ->160A 0.11588 159A ->160A -0.12656 159A ->165A -0.12615 159A ->169A 0.10848 159A ->174A -0.23389 151B ->160B 0.14098 156B ->160B -0.17070 156B ->165B -0.10532 157B ->160B -0.53121 158B ->160B -0.11588 159B ->160B 0.12656 159B ->165B 0.12615 159B ->169B -0.10848 159B ->174B 0.23389 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.59D-04 Max=5.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=1.22D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-04 Max=3.80D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.87D-05 Max=2.59D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.23D-05 Max=5.25D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.16D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-05 Max=8.91D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.46D-06 Max=5.08D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.52D-06 Max=2.80D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.71D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.29D-07 Max=1.22D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.64D-07 Max=1.18D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.66D-07 Max=9.72D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.13D-07 Max=2.75D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.66D-08 Max=6.45D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.21D-08 Max=3.59D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.88D-08 Max=2.33D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.74D-08 Max=1.54D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.56D-09 Max=5.79D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.38D-09 Max=1.89D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.24D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.18D-09 Max=8.30D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=6.95D-10 Max=7.58D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=4.30D-10 Max=4.37D-08 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.60D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=1.45D-10 Max=9.03D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 1 RMS=7.34D-11 Max=4.64D-09 NDo= 1 LinEq1: Iter= 31 NonCon= 1 RMS=5.18D-11 Max=3.92D-09 NDo= 1 LinEq1: Iter= 32 NonCon= 1 RMS=2.90D-11 Max=2.04D-09 NDo= 1 LinEq1: Iter= 33 NonCon= 1 RMS=1.48D-11 Max=1.06D-09 NDo= 1 LinEq1: Iter= 34 NonCon= 0 RMS=7.66D-12 Max=4.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 34 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10005127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066604 -0.000108442 0.000088051 2 6 -0.000104083 0.000031047 -0.000063966 3 6 -0.000109756 0.000029444 -0.000309543 4 6 0.000160179 -0.000094416 0.000756265 5 6 -0.000100718 -0.000048934 -0.000339643 6 6 0.000156197 0.000026513 -0.000055622 7 1 -0.000029295 -0.000043195 0.000018857 8 1 -0.000069796 0.000021331 -0.000002337 9 8 -0.002542275 0.001286449 -0.000188668 10 1 0.002454934 -0.001257190 -0.000075936 11 8 -0.000232278 0.000271679 0.000141394 12 6 0.000046079 -0.000033433 0.000113010 13 6 -0.000100349 0.000036155 0.000036858 14 6 -0.000022458 0.000020262 0.000051442 15 6 0.000038557 -0.000000463 -0.000014529 16 6 -0.000015755 -0.000021993 0.000017171 17 6 0.000000018 0.000011868 0.000011835 18 1 0.000001770 0.000000233 -0.000002582 19 6 0.000008779 -0.000001634 0.000003389 20 1 0.000001547 0.000005955 -0.000004320 21 1 -0.000001662 0.000004012 -0.000001232 22 1 -0.000001175 -0.000000186 -0.000013060 23 6 -0.000016753 -0.000031455 0.000059712 24 6 -0.000040508 -0.000025025 0.000031482 25 6 -0.000001799 0.000012643 0.000031239 26 6 0.000003838 0.000008063 0.000031398 27 6 -0.000020206 0.000017917 0.000031557 28 6 -0.000007003 0.000009707 -0.000009756 29 1 -0.000000807 -0.000001417 -0.000010228 30 6 0.000010398 -0.000006019 0.000044873 31 1 0.000001855 0.000004264 -0.000010311 32 1 0.000006361 -0.000010478 -0.000011490 33 7 0.000006963 -0.000068426 -0.000011784 34 8 -0.000060832 -0.000008793 -0.000059127 35 8 -0.000028021 0.000024317 -0.000067962 36 30 0.000504259 -0.000190779 -0.000028712 37 7 -0.000012978 -0.000027294 -0.000111247 38 6 0.000103652 -0.000067783 0.000033312 39 1 -0.000010612 -0.000021228 -0.000006528 40 1 0.000014985 0.000017359 -0.000006543 41 7 0.000174923 0.000046961 0.000002863 42 6 0.000024055 0.000042237 0.000023064 43 1 -0.000019813 0.000001673 0.000002061 44 1 -0.000000514 -0.000024329 -0.000035127 45 6 0.000002306 0.000032892 -0.000097845 46 1 -0.000011478 0.000028973 -0.000009323 47 1 -0.000004080 0.000010788 0.000000672 48 6 -0.000023709 -0.000001209 0.000027177 49 6 0.000005029 -0.000004937 -0.000030499 50 7 -0.000082967 0.000089547 -0.000024722 51 6 -0.000047933 -0.000020812 0.000029940 52 1 -0.000005234 -0.000002097 0.000002521 53 6 0.000013842 0.000000920 0.000049555 54 6 0.000031535 0.000020246 0.000013720 55 1 -0.000006138 0.000001753 0.000005466 56 1 0.000007689 -0.000000637 -0.000007313 57 1 -0.000000376 0.000017726 -0.000003408 58 6 -0.000038541 -0.000039219 0.000024498 59 6 0.000020882 -0.000016763 0.000004577 60 7 -0.000104831 0.000030857 -0.000005553 61 6 -0.000020575 0.000014535 0.000017216 62 1 -0.000008232 -0.000008409 -0.000009838 63 6 0.000010597 0.000019329 -0.000048079 64 6 0.000008544 -0.000022197 -0.000023550 65 1 -0.000005157 -0.000003922 -0.000003196 66 1 0.000021498 0.000013828 0.000004644 67 1 0.000000821 0.000001630 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542275 RMS 0.000293574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668043 RMS 0.000139831 Search for a local minimum. Step number 9 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.36D-04 DEPred=-3.00D-04 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.7838D-01 4.0656D-01 Trust test= 3.12D+00 RLast= 1.36D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 -1 1 1 -1 0 1 0 Eigenvalues --- 0.00786 0.00992 0.01146 0.01522 0.01534 Eigenvalues --- 0.01582 0.01617 0.01637 0.01678 0.01761 Eigenvalues --- 0.01799 0.01851 0.02001 0.02010 0.02027 Eigenvalues --- 0.02058 0.02080 0.02113 0.02116 0.02127 Eigenvalues --- 0.02139 0.02140 0.02146 0.02153 0.02156 Eigenvalues --- 0.02162 0.02166 0.02172 0.02186 0.02212 Eigenvalues --- 0.02223 0.02227 0.02236 0.02237 0.02239 Eigenvalues --- 0.02240 0.02243 0.02253 0.02255 0.02255 Eigenvalues --- 0.02262 0.02267 0.02280 0.02291 0.02302 Eigenvalues --- 0.02344 0.02350 0.02370 0.02381 0.02393 Eigenvalues --- 0.02484 0.02677 0.02944 0.03240 0.03336 Eigenvalues --- 0.03547 0.04724 0.04956 0.04994 0.05101 Eigenvalues --- 0.06547 0.06602 0.07089 0.07804 0.08870 Eigenvalues --- 0.09850 0.09969 0.10175 0.10321 0.11433 Eigenvalues --- 0.12616 0.12973 0.13619 0.14277 0.14916 Eigenvalues --- 0.15461 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16025 0.16481 0.16778 0.17390 Eigenvalues --- 0.18086 0.19995 0.21265 0.21998 0.22000 Eigenvalues --- 0.22001 0.22016 0.22178 0.22453 0.22610 Eigenvalues --- 0.22658 0.22761 0.23383 0.23548 0.23783 Eigenvalues --- 0.23913 0.24180 0.24397 0.24541 0.24557 Eigenvalues --- 0.24622 0.24721 0.24863 0.25002 0.25031 Eigenvalues --- 0.25535 0.25844 0.29569 0.29994 0.30591 Eigenvalues --- 0.33216 0.33578 0.33659 0.33777 0.34089 Eigenvalues --- 0.34191 0.34206 0.34360 0.34585 0.35282 Eigenvalues --- 0.35283 0.35307 0.35389 0.35389 0.35428 Eigenvalues --- 0.35437 0.35445 0.35460 0.35467 0.35476 Eigenvalues --- 0.35480 0.35542 0.35577 0.35578 0.35603 Eigenvalues --- 0.35617 0.35622 0.37175 0.37444 0.38750 Eigenvalues --- 0.39773 0.39843 0.41212 0.42927 0.42974 Eigenvalues --- 0.43104 0.43220 0.43286 0.43549 0.43892 Eigenvalues --- 0.43999 0.44137 0.44470 0.44999 0.45857 Eigenvalues --- 0.46573 0.46611 0.47056 0.47475 0.47513 Eigenvalues --- 0.47582 0.47901 0.48047 0.48067 0.48249 Eigenvalues --- 0.48340 0.48931 0.48964 0.51662 0.52184 Eigenvalues --- 0.52627 0.53657 0.53979 0.55386 0.55898 Eigenvalues --- 0.56241 0.57530 0.69058 0.813881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.98528955D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87718 0.04783 0.03211 -0.07388 0.11676 Iteration 1 RMS(Cart)= 0.00289110 RMS(Int)= 0.00001661 Iteration 2 RMS(Cart)= 0.00001670 RMS(Int)= 0.00001560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001560 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70142 -0.00024 0.00039 -0.00075 -0.00036 2.70106 R2 2.74276 -0.00009 -0.00037 0.00006 -0.00031 2.74245 R3 2.42313 -0.00023 -0.00038 0.00033 -0.00005 2.42308 R4 2.64634 -0.00006 -0.00017 0.00012 -0.00004 2.64630 R5 2.04735 0.00004 -0.00001 0.00009 0.00008 2.04743 R6 2.80652 0.00004 0.00025 -0.00030 -0.00004 2.80648 R7 2.61840 0.00004 -0.00020 0.00007 -0.00013 2.61826 R8 2.69617 0.00004 0.00009 -0.00017 -0.00008 2.69609 R9 2.35713 -0.00013 -0.00016 0.00011 -0.00005 2.35708 R10 2.70395 -0.00021 0.00063 -0.00080 -0.00017 2.70378 R11 2.04581 0.00003 -0.00003 0.00012 0.00009 2.04590 R12 2.63461 -0.00002 -0.00026 0.00039 0.00011 2.63472 R13 3.57869 0.00267 0.00000 0.00000 0.00000 3.57869 R14 1.92673 -0.00001 -0.00003 0.00012 0.00008 1.92681 R15 3.74847 -0.00040 -0.00205 -0.00209 -0.00413 3.74434 R16 2.56133 0.00005 0.00019 -0.00014 0.00006 2.56139 R17 2.56240 -0.00004 0.00010 -0.00018 -0.00008 2.56232 R18 2.62962 -0.00002 0.00003 -0.00002 0.00001 2.62962 R19 2.61707 0.00004 -0.00001 0.00009 0.00007 2.61714 R20 2.62225 -0.00006 -0.00001 -0.00014 -0.00016 2.62209 R21 2.59923 0.00001 -0.00002 0.00003 0.00001 2.59924 R22 2.61427 -0.00005 0.00004 -0.00006 -0.00002 2.61425 R23 2.63445 -0.00001 0.00002 -0.00004 -0.00002 2.63443 R24 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R25 2.63783 0.00001 0.00002 0.00000 0.00002 2.63785 R26 2.04738 -0.00001 0.00000 -0.00001 -0.00001 2.04737 R27 2.63662 0.00001 -0.00003 0.00006 0.00003 2.63665 R28 2.04956 0.00000 0.00000 0.00000 0.00000 2.04955 R29 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R30 2.58434 0.00001 0.00006 -0.00007 -0.00001 2.58434 R31 2.53535 -0.00008 0.00015 -0.00040 -0.00026 2.53509 R32 2.62581 -0.00005 -0.00005 -0.00006 -0.00011 2.62570 R33 2.60043 0.00001 -0.00001 0.00006 0.00005 2.60048 R34 2.60023 -0.00003 0.00009 -0.00013 -0.00004 2.60019 R35 2.62929 -0.00010 -0.00005 -0.00023 -0.00026 2.62903 R36 2.61090 -0.00001 0.00005 0.00000 0.00005 2.61095 R37 2.64085 -0.00001 0.00002 -0.00006 -0.00004 2.64081 R38 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R39 2.64166 -0.00001 0.00003 -0.00010 -0.00008 2.64158 R40 2.84850 -0.00007 -0.00003 -0.00030 -0.00032 2.84818 R41 2.63698 0.00000 -0.00005 0.00013 0.00008 2.63706 R42 2.04878 0.00000 0.00001 0.00000 0.00000 2.04878 R43 2.05281 -0.00001 0.00001 -0.00003 -0.00002 2.05279 R44 3.65250 -0.00003 0.00020 0.00058 0.00077 3.65327 R45 3.83694 -0.00005 0.00002 -0.00009 -0.00009 3.83685 R46 3.87103 -0.00007 -0.00021 0.00023 -0.00001 3.87103 R47 2.07238 0.00001 0.00001 0.00001 0.00003 2.07241 R48 2.07948 -0.00002 0.00004 -0.00006 -0.00002 2.07946 R49 2.79861 -0.00011 -0.00020 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0.00164 0.00013 0.00175 1.67568 D134 -2.93926 -0.00006 -0.00008 -0.00146 -0.00154 -2.94080 D135 1.12447 0.00000 -0.00060 0.00043 -0.00016 1.12432 D136 -0.83395 -0.00002 -0.00010 -0.00136 -0.00146 -0.83541 D137 -3.05340 0.00004 -0.00062 0.00053 -0.00008 -3.05348 D138 1.17296 -0.00003 -0.00006 -0.00119 -0.00125 1.17171 D139 -1.04649 0.00003 -0.00058 0.00070 0.00013 -1.04636 D140 -0.71441 0.00001 -0.00075 0.00060 -0.00016 -0.71458 D141 -2.76030 0.00000 -0.00091 0.00053 -0.00039 -2.76068 D142 1.45432 -0.00001 -0.00083 0.00059 -0.00027 1.45405 D143 1.50922 -0.00005 -0.00031 -0.00120 -0.00152 1.50770 D144 -0.53666 -0.00006 -0.00047 -0.00127 -0.00175 -0.53841 D145 -2.60523 -0.00007 -0.00039 -0.00122 -0.00163 -2.60686 D146 -0.70095 -0.00003 0.00005 -0.00142 -0.00136 -0.70231 D147 1.34141 -0.00005 0.00011 -0.00129 -0.00118 1.34023 D148 -2.77530 -0.00007 0.00026 -0.00175 -0.00148 -2.77679 D149 -2.90603 0.00004 -0.00045 0.00053 0.00009 -2.90594 D150 -0.86367 0.00003 -0.00039 0.00066 0.00027 -0.86341 D151 1.30280 0.00001 -0.00024 0.00020 -0.00003 1.30276 D152 -2.56739 0.00000 0.00080 -0.00065 0.00015 -2.56724 D153 0.62872 0.00000 0.00050 -0.00048 0.00002 0.62874 D154 -0.38360 -0.00001 0.00080 -0.00072 0.00008 -0.38352 D155 2.81251 -0.00002 0.00051 -0.00054 -0.00005 2.81245 D156 1.64104 -0.00002 0.00071 -0.00058 0.00012 1.64116 D157 -1.44604 -0.00003 0.00041 -0.00040 -0.00001 -1.44605 D158 -2.69585 0.00002 0.00049 0.00054 0.00104 -2.69482 D159 0.48844 0.00002 0.00026 0.00088 0.00115 0.48959 D160 1.52383 0.00000 0.00059 0.00045 0.00104 1.52487 D161 -1.57506 0.00001 0.00036 0.00079 0.00116 -1.57391 D162 -0.50646 0.00000 0.00072 0.00009 0.00082 -0.50564 D163 2.67783 0.00001 0.00049 0.00043 0.00093 2.67877 D164 -3.07301 0.00000 -0.00033 0.00022 -0.00013 -3.07314 D165 0.06781 0.00000 -0.00021 -0.00001 -0.00023 0.06758 D166 0.01139 0.00000 -0.00002 0.00002 0.00000 0.01138 D167 -3.13097 0.00000 0.00010 -0.00021 -0.00011 -3.13108 D168 -0.16503 0.00000 0.00051 0.00030 0.00081 -0.16422 D169 3.07526 0.00000 0.00028 -0.00008 0.00022 3.07547 D170 3.03037 0.00000 0.00021 0.00048 0.00068 3.03105 D171 -0.01253 0.00000 -0.00001 0.00009 0.00008 -0.01245 D172 -0.00146 -0.00001 -0.00001 -0.00023 -0.00024 -0.00170 D173 -3.13974 0.00000 0.00008 -0.00005 0.00003 -3.13971 D174 3.14092 0.00000 -0.00014 0.00000 -0.00014 3.14078 D175 0.00263 0.00000 -0.00005 0.00018 0.00013 0.00276 D176 -3.03436 0.00000 -0.00025 -0.00037 -0.00064 -3.03499 D177 0.10925 0.00000 -0.00053 -0.00021 -0.00074 0.10851 D178 0.00367 0.00001 0.00008 0.00002 0.00009 0.00376 D179 -3.13591 0.00000 -0.00019 0.00018 -0.00001 -3.13592 D180 -0.00692 0.00001 0.00007 0.00033 0.00040 -0.00651 D181 -3.14118 0.00001 0.00014 0.00020 0.00034 -3.14084 D182 3.13136 0.00000 -0.00002 0.00015 0.00014 3.13149 D183 -0.00291 0.00000 0.00005 0.00003 0.00008 -0.00284 D184 0.00606 -0.00001 -0.00011 -0.00023 -0.00034 0.00572 D185 3.14043 -0.00001 -0.00018 -0.00010 -0.00028 3.14015 D186 -3.13769 0.00000 0.00018 -0.00040 -0.00022 -3.13791 D187 -0.00331 0.00000 0.00012 -0.00028 -0.00016 -0.00347 D188 -3.08018 0.00001 -0.00020 0.00049 0.00031 -3.07987 D189 0.05511 0.00002 -0.00014 0.00066 0.00052 0.05564 D190 0.01700 0.00000 0.00004 0.00013 0.00017 0.01718 D191 -3.13089 0.00001 0.00010 0.00029 0.00039 -3.13051 D192 -0.04537 -0.00003 -0.00024 -0.00139 -0.00162 -0.04699 D193 3.08087 -0.00002 0.00028 -0.00088 -0.00061 3.08025 D194 3.13869 -0.00002 -0.00047 -0.00106 -0.00151 3.13718 D195 -0.01825 -0.00002 0.00005 -0.00055 -0.00051 -0.01876 D196 -0.00563 0.00001 -0.00005 0.00016 0.00012 -0.00551 D197 3.13761 0.00000 0.00006 0.00010 0.00016 3.13777 D198 -3.14084 0.00000 -0.00010 0.00000 -0.00010 -3.14094 D199 0.00240 0.00000 0.00001 -0.00006 -0.00005 0.00234 D200 3.13389 0.00003 0.00038 0.00122 0.00161 3.13550 D201 -0.00146 0.00002 0.00025 0.00117 0.00144 -0.00001 D202 0.00818 0.00002 -0.00014 0.00069 0.00055 0.00874 D203 -3.12716 0.00001 -0.00026 0.00065 0.00038 -3.12678 D204 -0.00397 0.00000 -0.00004 -0.00004 -0.00008 -0.00405 D205 3.13934 0.00000 0.00010 -0.00028 -0.00018 3.13916 D206 3.13597 0.00000 -0.00014 0.00002 -0.00012 3.13585 D207 -0.00391 0.00000 -0.00001 -0.00022 -0.00023 -0.00413 D208 0.00293 -0.00001 0.00013 -0.00039 -0.00026 0.00267 D209 -3.14035 -0.00001 0.00000 -0.00015 -0.00015 -3.14051 D210 3.13787 0.00000 0.00026 -0.00035 -0.00008 3.13779 D211 -0.00541 0.00000 0.00013 -0.00011 0.00003 -0.00539 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.022293 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-6.521070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H24N5O4Zn(1+) Framework group C1[X(C33H24N5O4Zn)] Deg. of freedom 195 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.115333 0.162093 -0.187462 2 6 0 2.486505 -0.239532 -0.147532 3 6 0 3.547593 0.674060 -0.126350 4 6 0 3.238623 2.126648 -0.137257 5 6 0 1.866631 2.515182 -0.184012 6 6 0 0.788337 1.575564 -0.223142 7 1 0 2.674630 -1.306359 -0.128530 8 1 0 1.668780 3.579513 -0.196942 9 8 0 4.147209 2.980769 -0.110060 10 1 0 5.821989 2.097666 -0.070403 11 8 0 0.237327 -0.772359 -0.180782 12 6 0 4.877165 0.286177 -0.088050 13 6 0 7.109856 0.299448 -0.029745 14 6 0 6.652127 -1.014631 -0.037124 15 6 0 8.466022 0.578187 0.004191 16 6 0 7.490067 -2.105095 -0.012154 17 6 0 9.331037 -0.514765 0.030035 18 1 0 8.838070 1.596206 0.009951 19 6 0 8.857591 -1.827213 0.022043 20 1 0 7.105022 -3.117758 -0.019458 21 1 0 10.400671 -0.337328 0.056589 22 1 0 9.563944 -2.649623 0.042315 23 6 0 -0.530218 2.023147 -0.293612 24 6 0 -2.167194 3.487449 -0.323009 25 6 0 -2.705118 2.208164 -0.391313 26 6 0 -2.934962 4.629379 -0.308114 27 6 0 -4.079373 2.003742 -0.462995 28 6 0 -4.317622 4.433083 -0.359064 29 1 0 -2.494109 5.617663 -0.256356 30 6 0 -4.872160 3.154663 -0.433001 31 1 0 -4.974865 5.295183 -0.343565 32 1 0 -5.952400 3.051967 -0.483582 33 7 0 5.969129 1.088749 -0.062023 34 8 0 -0.797575 3.364213 -0.275840 35 8 0 5.269198 -1.011746 -0.073124 36 30 0 -1.733014 -0.602065 -0.059227 37 7 0 -1.660245 1.304382 -0.371528 38 6 0 -4.663687 0.631415 -0.679611 39 1 0 -4.511353 0.334495 -1.724275 40 1 0 -5.751299 0.659406 -0.514687 41 7 0 -4.052851 -0.437995 0.142337 42 6 0 -4.481750 -1.760517 -0.320128 43 1 0 -5.548775 -1.774121 -0.581436 44 1 0 -4.349677 -2.470969 0.503410 45 6 0 -4.274953 -0.249627 1.574599 46 1 0 -4.161765 0.819396 1.784595 47 1 0 -5.295235 -0.526494 1.877390 48 6 0 -3.651522 -2.252491 -1.487276 49 6 0 -4.179108 -3.047988 -2.492714 50 7 0 -2.349412 -1.929679 -1.466323 51 6 0 -3.334131 -3.527394 -3.486920 52 1 0 -5.236673 -3.288338 -2.495125 53 6 0 -1.531597 -2.390018 -2.421158 54 6 0 -1.985488 -3.197377 -3.450754 55 1 0 -3.727731 -4.150038 -4.283559 56 1 0 -0.492040 -2.091601 -2.335030 57 1 0 -1.295693 -3.550990 -4.207695 58 6 0 -3.266149 -1.010318 2.410007 59 6 0 -3.551754 -1.417688 3.705933 60 7 0 -2.061873 -1.231392 1.862226 61 6 0 -2.562565 -2.046691 4.450539 62 1 0 -4.536012 -1.237335 4.124479 63 6 0 -1.104448 -1.836574 2.578445 64 6 0 -1.313600 -2.259265 3.879365 65 1 0 -2.766159 -2.368938 5.466403 66 1 0 -0.152980 -1.968099 2.073642 67 1 0 -0.515361 -2.744346 4.428346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1242346 0.0422637 0.0385437 Standard basis: 6-31G(d) (6D, 7F) There are 717 symmetry adapted cartesian basis functions of A symmetry. There are 714 symmetry adapted basis functions of A symmetry. 714 basis functions, 1376 primitive gaussians, 717 cartesian basis functions 159 alpha electrons 159 beta electrons nuclear repulsion energy 5723.5979155082 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 714 RedAO= T EigKep= 3.01D-04 NBF= 714 NBsUse= 714 1.00D-06 EigRej= -1.00D+00 NBFU= 714 Initial guess from the checkpoint file: "/tmp/Gau-9331.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000149 0.000022 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UCAM-B3LYP) = -3624.82417561 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 4.93D-02 ExpMax= 8.24D+04 ExpMxC= 1.24D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 52 714 NBasis= 714 NAE= 159 NBE= 159 NFC= 51 NFV= 0 NROrb= 663 NOA= 108 NOB= 108 NVA= 555 NVB= 555 **** Warning!!: The largest alpha MO coefficient is 0.23875291D+02 **** Warning!!: The largest beta MO coefficient is 0.23875291D+02 Would need an additional 194602700000 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Generating guess from densities on rwf. Convergence on wavefunction: 0.000001000000000 Iteration 1 Dimension 6 NMult 0 NNew 6 CISAX will form 6 AO SS matrices at one time. Iteration 2 Dimension 12 NMult 6 NNew 6 Iteration 3 Dimension 18 NMult 12 NNew 6 Iteration 4 Dimension 24 NMult 18 NNew 6 Iteration 5 Dimension 30 NMult 24 NNew 6 Iteration 6 Dimension 36 NMult 30 NNew 6 Iteration 7 Dimension 42 NMult 36 NNew 6 Iteration 8 Dimension 48 NMult 42 NNew 6 Iteration 9 Dimension 52 NMult 48 NNew 4 Iteration 10 Dimension 56 NMult 52 NNew 4 Iteration 11 Dimension 60 NMult 56 NNew 4 Iteration 12 Dimension 64 NMult 60 NNew 4 Iteration 13 Dimension 68 NMult 64 NNew 4 Iteration 14 Dimension 72 NMult 68 NNew 4 Iteration 15 Dimension 74 NMult 72 NNew 2 Iteration 16 Dimension 76 NMult 74 NNew 2 Iteration 17 Dimension 78 NMult 76 NNew 2 Iteration 18 Dimension 80 NMult 78 NNew 2 Iteration 19 Dimension 82 NMult 80 NNew 2 Iteration 20 Dimension 84 NMult 82 NNew 2 Iteration 21 Dimension 86 NMult 84 NNew 2 Iteration 22 Dimension 88 NMult 86 NNew 2 Iteration 23 Dimension 90 NMult 88 NNew 2 Iteration 24 Dimension 92 NMult 90 NNew 2 Iteration 25 Dimension 94 NMult 92 NNew 2 Iteration 26 Dimension 96 NMult 94 NNew 2