Gaussian 16 GINC-N7362 ZW519 F-TS-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 50 50 276 (5D, 7F) def2SVP 84 84 84 84 84 84 C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] C1[X(C14H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;22;24;7;9;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6521,-.1139,.2674;-1.5472,.9847,.8965;-1.6717,-1.2622,.4293;-1.0771,.1953,-1.0777;-2.6228,-.1504,.9942;-2.036,1.3107,-.5437;-1.2831,1.6687,1.7154;-2.1652,-.9237,-1.013;-1.5166,-2.2443,.8988;-3.1142,.1779,-.4349;-3.2724,-.2921,1.8643;-2.2086,2.3029,-.9834;-2.4378,-1.6315,-1.8081;-4.1698,.2979,-.7096;1.1217,-.2661,.6943;1.4866,-1.3222,-.3444;2.7919,-1.124,.2282;1.6462,1.1642,.5053;1.0305,-.6191,1.7263;1.24,-.9534,-1.3567;1.0051,-2.2848,-.1407;3.6637,.0023,-.2293;3.1709,-1.845,.958;2.7368,1.174,-.565;2.0555,1.5284,1.4611;.8322,1.8467,.2197;4.2736,-.2944,-1.1034;4.3694,.2759,.5716;2.2756,1.03,-1.5541;3.2717,2.1342,-.6012; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9502231.1.houk_pod_xgold.q/Gau-15786.inp" -scrdir="/work/9502231.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 F-TS-cubene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.5505 1.5441 1.4442 1.8308 1.5668 1.5555 1.0992 1.5684 1.5615 1.0996 1.5649 1.5622 1.5464 1.0951 1.5677 1.0988 1.5648 1.0988 1.0973 1.5256 1.5351 1.0945 1.4391 1.1053 1.0954 1.4959 1.0936 1.5281 1.1016 1.1 1.5312 1.1063 1.102 1.1008 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 95.9214 93.229 121.5726 93.587 123.6082 121.3422 84.738 87.376 127.1989 89.6432 124.705 129.4081 84.8994 87.174 128.0138 89.2762 124.3911 129.2405 90.8675 90.7443 93.993 94.2863 90.3893 123.3984 90.5931 123.6577 124.9783 88.509 90.0228 127.5236 85.9904 127.1016 124.9073 88.4747 90.1736 127.3851 86.1831 127.1734 124.7715 89.9435 89.9561 124.0703 93.7819 124.4143 124.6093 97.496 102.9965 99.5512 118.6467 116.0193 116.4289 81.412 109.8341 112.1224 121.3912 116.4697 111.4337 120.7016 119.2769 119.9021 109.6363 109.1525 110.9302 109.9043 110.0173 107.1622 106.8808 111.1612 109.7439 111.454 110.9147 106.7243 105.8771 109.2388 112.0719 110.5229 112.3866 106.7612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 30 -3.0097 -92.8928 127.3738 90.9383 1.0551 -138.6783 -138.809 131.3078 -8.4256 3.0059 92.5308 -127.536 -90.62 -1.0951 138.8381 137.5107 -132.9644 6.9688 -1.0478 -95.053 95.0985 1.0934 -131.4666 134.5283 -172.0386 -50.2612 69.8742 64.3318 -173.8908 -53.7554 -55.1872 66.5902 -173.2744 2.9554 -87.6686 138.6099 90.3531 -0.2709 -133.9923 -129.4791 139.897 6.1755 -0.9725 85.0159 -138.7775 -85.7212 0.2672 136.4738 137.2426 -136.769 -0.5624 -2.967 87.4678 -138.4531 -90.1942 0.2406 134.3196 130.5188 -139.0464 -4.9673 1.0107 -85.1664 138.7735 85.9394 -0.2377 -136.2979 -138.0857 135.7372 -0.3229 1.0431 -89.0843 139.1382 91.8499 1.7225 -130.055 -1.0794 89.1964 -138.9882 -92.0011 -1.7253 130.0901 0.2687 94.0507 -132.7017 -94.022 -0.24 133.0076 132.8454 -133.3727 -0.1251 -0.2707 -90.2229 132.4472 88.233 -1.7192 -139.0491 -138.258 131.7897 -5.5401 0.2411 90.1816 -132.6124 -88.2187 1.7218 138.9278 138.0804 -131.9791 5.2269 177.8183 57.4516 -67.0178 68.5283 -51.8383 -176.3078 -77.6766 161.9567 37.4873 -119.5071 120.0572 2.2001 -13.3278 -133.7635 108.3793 132.7417 12.306 -105.5511 -83.4279 100.5482 24.6211 -151.4028 166.0689 -9.955 34.3654 -87.4598 154.7146 -149.6355 88.5394 -29.2862 -46.3738 72.6589 -169.2349 73.6038 -167.3635 -49.2572 -168.6269 -49.5942 68.5121 39.0892 -79.092 161.7504 160.7297 42.5485 -76.6091 -80.5079 161.3109 42.1533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 290 A 276 A 462 290 897.5740216775 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.17791 0.00190 0.00294 0.00470 0.00878 0.00996 0.01228 0.01286 0.01349 0.01442 0.01468 0.01561 0.01915 0.01937 0.02094 0.02214 0.02343 0.02532 0.02562 0.02805 0.02881 0.03009 0.03028 0.03587 0.03908 0.03993 0.04021 0.04269 0.04415 0.04562 0.04675 0.05175 0.05336 0.05545 0.05628 0.06250 0.06644 0.07003 0.07285 0.07602 0.07766 0.07966 0.08328 0.08805 0.09645 0.10207 0.10450 0.10845 0.11357 0.11867 0.12615 0.13639 0.13842 0.14366 0.14774 0.16282 0.17255 0.17761 0.22690 0.24135 0.25716 0.26128 0.26428 0.27797 0.28428 0.30571 0.31788 0.32961 0.33660 0.33766 0.33905 0.34109 0.34212 0.34322 0.34486 0.34505 0.34651 0.34703 0.34875 0.35101 0.35421 0.35457 0.35932 0.36302 1.109667913e-13 0.00000000e+00 Linear search 1 2 0.00000327 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 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1.57226 1.57270 2.17118 1.64525 2.16477 2.16650 1.73183 1.76219 1.63379 2.08203 2.04394 2.05806 1.36202 1.97480 1.97931 2.09480 2.03576 1.94496 2.10050 2.07879 2.09772 1.90584 1.89909 1.94789 1.91841 1.92286 1.86932 1.85905 1.95706 1.91144 1.94397 1.93025 1.86289 1.85233 1.90928 1.95583 1.92535 1.96350 1.85809 -0.05081 -1.61945 2.23142 1.57766 0.00902 -2.42330 -2.41162 2.30293 -0.12939 0.05078 1.61649 -2.23219 -1.57351 -0.00780 2.42670 2.39880 -2.31867 0.11583 -0.00902 -1.67124 1.67004 0.00782 -2.29550 2.32547 -3.05715 -0.92023 1.16275 1.07166 -3.07461 -0.99162 -1.00711 1.12981 -3.07039 0.04989 -1.52925 2.42407 1.57888 -0.00026 -2.33012 -2.26411 2.43993 0.11007 -0.00834 1.47856 -2.42490 -1.48665 0.00025 2.37998 2.40278 -2.39350 -0.01378 -0.05002 1.52761 -2.42251 -1.57722 0.00041 2.33347 2.27450 -2.43104 -0.09798 0.00722 -1.48108 2.42364 1.48789 -0.00041 -2.37886 -2.41275 2.38213 0.00367 0.00897 -1.56302 2.42956 1.60836 0.03638 -2.25423 -0.00774 1.56517 -2.42671 -1.60931 -0.03641 2.25490 0.00025 1.64550 -2.31733 -1.64566 -0.00041 2.31995 2.31630 -2.32163 -0.00127 -0.00026 -1.57307 2.32201 1.53675 -0.03607 -2.42418 -2.41686 2.29351 -0.09460 0.00041 1.57282 -2.32335 -1.53633 0.03608 2.42309 2.41538 -2.29539 0.09162 -3.12167 1.10634 -1.13090 1.27332 -0.78186 -3.01910 -1.39545 2.83256 0.59532 -2.20853 1.98066 -0.07840 -0.33727 -2.43127 1.79286 2.32771 0.23371 -1.82534 -1.49717 1.76345 0.42232 -2.60024 2.85977 -0.16279 0.64072 -1.48997 2.72863 -2.62120 1.53130 -0.53329 -0.75028 1.32682 -2.89991 1.33179 -2.87429 -0.81784 -2.89542 -0.81832 1.23814 0.64179 -1.42471 2.78659 2.78074 0.71424 -1.35765 -1.43387 2.78282 0.71093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.266753e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.5493 1.5449 1.4398 1.9556 1.5685 1.5577 1.0985 1.569 1.561 1.0989 1.5567 1.5559 1.5456 1.095 1.5687 1.098 1.5671 1.098 1.0965 1.5083 1.5316 1.0927 1.4586 1.0997 1.095 1.4997 1.0928 1.5306 1.1018 1.1008 1.5326 1.106 1.1021 1.1011 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 96.0445 92.7282 121.8435 92.9945 122.9928 122.4375 84.691 87.5832 127.2253 89.6534 125.0043 128.9915 84.8188 87.4657 127.6906 89.4812 124.7652 128.9068 91.6214 91.4844 95.1922 94.3008 90.357 123.6309 90.4499 123.7815 124.7214 88.0627 89.9056 127.9664 85.1926 127.6285 124.8506 88.052 89.96 127.8875 85.2746 127.6747 124.8043 90.084 90.1089 124.3992 94.2657 124.0323 124.1315 99.2266 100.9661 93.6091 119.2916 117.1089 117.9181 78.0382 113.1477 113.406 120.0231 116.6406 111.438 120.3496 119.1057 120.1904 109.1968 108.8101 111.6059 109.9166 110.1716 107.1041 106.5156 112.1315 109.5177 111.3813 110.5951 106.7355 106.1306 109.3934 112.0607 110.3145 112.5 106.4606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 -2.9111 -92.7875 127.8508 90.3931 0.5168 -138.8449 -138.1754 131.9483 -7.4134 2.9095 92.618 -127.8952 -90.1556 -0.4471 139.0398 137.4411 -132.8504 6.6365 -0.5169 -95.7551 95.6865 0.4483 -131.5223 133.2395 -175.1618 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0249086382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. 1 0.6408 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.42D+02 9.49D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D+01 6.41D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 7.85D-01 1.26D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 1.71D-02 1.76D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.40D-04 8.17D-04. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 1.36D-06 9.84D-05. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 1.54D-08 1.02D-05. 57 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.29D-10 9.88D-07. 16 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.07D-12 7.09D-08. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 8.14D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 706 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.214 -17.153 126.689 16.579 -4.172 118.712 209.526 -17.663 150.297 15.003 -4.818 150.368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C H H H H C C C C H H H C H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.16850 0.03346 0.02897 0.26791 0.00568 -0.00630 -0.00081 -0.00842 -0.00101 0.04891 0.00217 0.00098 0.00160 0.00583 -0.07355 -0.00076 -0.14621 -0.01446 -0.00621 -0.00363 -0.00058 0.02665 0.00826 -0.01232 0.00045 0.00183 -0.01594 -0.00302 0.00032 0.00052 -94.71101 18.81021 16.28508 150.58844 3.19523 -3.54375 -1.81619 -4.73255 -2.25525 27.49423 4.84721 2.18360 3.57241 13.03800 -41.34249 -0.42841 -82.18311 -8.12756 -13.87318 -8.10408 -1.28587 14.98134 18.45152 -6.92628 0.99465 4.10081 -35.62960 -6.74113 0.70680 1.16079 -33.79524 6.71195 5.81092 53.73370 1.14014 -1.26450 -0.64806 -1.68869 -0.80473 9.81063 1.72960 0.77916 1.27473 4.65228 -14.75203 -0.15287 -29.32498 -2.90011 -4.95030 -2.89174 -0.45883 5.34572 6.58396 -2.47147 0.35492 1.46327 -12.71353 -2.40540 0.25220 0.41420 -31.59219 6.27441 5.43212 50.23090 1.06581 -1.18207 -0.60582 -1.57861 -0.75227 9.17109 1.61685 0.72837 1.19163 4.34901 -13.79037 -0.14290 -27.41333 -2.71106 -4.62760 -2.70323 -0.42892 4.99724 6.15476 -2.31036 0.33178 1.36788 -11.88476 -2.24860 0.23576 0.38720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.168355 0.006912 0.005754 0.145058 -0.003589 0.032314 -0.001769 0.031699 -0.003738 0.018959 -0.001265 -0.001811 -0.000364 0.005841 0.187052 0.004207 0.089236 -0.000037 -0.005328 0.007787 -0.003369 0.002301 0.025934 0.008276 0.002460 0.000084 0.000179 -0.003170 0.006874 0.003085 0.069009 -0.022412 -0.011824 -0.301639 -0.002851 -0.022412 -0.001929 -0.017427 0.003029 -0.016520 -0.000713 0.008140 0.004746 -0.003895 -0.097483 -0.015247 0.035182 -0.008851 0.002340 0.003581 -0.001073 -0.000649 -0.008478 -0.016601 -0.004345 -0.003074 0.000088 -0.002623 -0.003814 -0.004605 0.099346 0.015500 0.006070 0.156580 0.006440 -0.009902 0.003698 -0.014272 0.000710 -0.002438 0.001978 -0.006329 -0.004383 -0.001946 -0.089569 0.011040 -0.124418 0.008887 0.002988 -0.011368 0.004442 -0.001652 -0.017456 0.008326 0.001885 0.002990 -0.000268 0.005794 -0.003059 0.001520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.039063 -0.002444 0.012945 0.067342 0.001770 -0.018213 0.002883 0.030521 -0.002697 0.005648 0.000446 -0.007538 0.008148 -0.000619 -0.051507 0.027429 0.288472 0.001017 0.001643 -0.007230 -0.009775 -0.004675 0.031398 0.012112 0.002947 0.005057 -0.004724 -0.008493 0.003218 0.000107 -0.123364 -0.032651 -0.026883 -0.472910 -0.008489 -0.052793 0.001307 -0.041994 0.000001 -0.030947 -0.001458 -0.000875 0.002406 0.000720 0.045055 0.014214 0.354600 0.003428 0.007171 -0.004334 -0.000111 0.005911 -0.004736 -0.001619 0.001846 0.003268 0.006627 -0.000034 -0.001728 0.000591 0.004254 0.009176 -0.015116 -0.062053 -0.001913 0.010897 0.003189 -0.008652 -0.003970 -0.002015 -0.000538 0.000416 0.004428 -0.000511 -0.035977 -0.039985 -0.385805 0.000331 -0.012004 -0.000783 -0.004107 0.003762 0.025489 0.006533 -0.002815 0.003663 0.003426 -0.001669 0.004331 0.001645 0.9249 -0.1296 0.3574 0.0712 0.9825 0.172 -0.3734 -0.1337 0.918 -0.2215 0.0726 0.1489 -29.722 9.74 19.982 -10.606 3.476 7.13 -9.914 3.249 6.665 1 C 13 -0.413 0.7708 -0.4851 0.6397 0.6247 0.4479 -0.6482 0.1253 0.751 -0.0269 -0.0183 0.0452 -3.607 -2.46 6.067 -1.287 -0.878 2.165 -1.203 -0.821 2.024 2 C 13 0.4942 0.4691 0.7319 -0.5741 0.8083 -0.1304 -0.6528 -0.3557 0.6688 -0.0218 -0.0186 0.0404 -2.921 -2.493 5.415 -1.042 -0.89 1.932 -0.974 -0.832 1.806 3 C 13 0.6967 -0.3122 0.6459 0.158 0.945 0.2864 -0.6998 -0.0974 0.7077 -0.3235 -0.3092 0.6327 -43.416 -41.489 84.905 -15.492 -14.804 30.296 -14.482 -13.839 28.321 4 C 13 0.8701 -0.11 0.4804 0.0113 0.979 0.2036 -0.4927 -0.1717 0.8531 -0.0085 -0.0032 0.0117 -1.14 -0.433 1.574 -0.407 -0.155 0.562 -0.38 -0.145 0.525 5 C 13 0.569 0.0612 0.82 0.1448 0.9742 -0.1732 0.8095 -0.2173 -0.5455 -0.0457 -0.0271 0.0728 -6.136 -3.631 9.766 -2.189 -1.296 3.485 -2.047 -1.211 3.258 6 C 13 -0.6094 0.7696 -0.1906 0.7289 0.4492 -0.5167 0.312 0.4537 0.8347 -0.005 -9.0E-4 0.0059 -2.668 -0.49 3.159 -0.952 -0.175 1.127 -0.89 -0.164 1.054 7 H 1 0.5689 -0.4408 0.6942 -0.0353 0.8303 0.5562 0.8216 0.341 -0.4568 -0.0432 -0.0245 0.0677 -5.796 -3.291 9.087 -2.068 -1.174 3.242 -1.933 -1.098 3.031 8 C 13 0.8553 0.4275 0.2926 -0.4724 0.4118 0.7793 -0.2126 0.8048 -0.5542 -0.0051 -0.0014 0.0065 -2.714 -0.741 3.455 -0.968 -0.264 1.233 -0.905 -0.247 1.152 9 H 1 0.5824 -0.2052 0.7866 0.0403 0.9737 0.2242 0.8119 0.0989 -0.5754 -0.0248 -0.0168 0.0416 -3.332 -2.248 5.579 -1.189 -0.802 1.991 -1.111 -0.75 1.861 10 C 13 0.9241 -0.2071 0.321 0.1271 0.9591 0.2528 -0.3603 -0.1928 0.9127 -0.0019 -8.0E-4 0.0027 -0.998 -0.425 1.423 -0.356 -0.152 0.508 -0.333 -0.142 0.475 11 H 1 0.4999 0.2299 0.835 0.7244 0.4174 -0.5486 -0.4747 0.8792 0.0421 -0.0067 -0.0055 0.0122 -3.595 -2.93 6.525 -1.283 -1.045 2.328 -1.199 -0.977 2.177 12 H 1 -0.5655 0.611 -0.554 -0.6071 0.1464 0.781 0.5583 0.778 0.2882 -0.0068 -0.0054 0.0122 -3.634 -2.893 6.527 -1.297 -1.032 2.329 -1.212 -0.965 2.177 13 H 1 0.0448 0.9739 0.2224 -0.1074 -0.2166 0.9703 0.9932 -0.0674 0.0949 -0.004 -0.0019 0.006 -2.156 -1.02 3.175 -0.769 -0.364 1.133 -0.719 -0.34 1.059 14 H 1 0.0327 0.7644 0.6439 -0.2497 -0.6176 0.7458 0.9678 -0.1852 0.1707 -0.13 -0.0749 0.2049 -17.444 -10.046 27.49 -6.224 -3.585 9.809 -5.819 -3.351 9.17 15 C 13 -0.4362 0.7405 0.5112 0.8826 0.2414 0.4034 -0.1753 -0.6272 0.7589 -0.059 0.0182 0.0408 -7.919 2.443 5.475 -2.826 0.872 1.954 -2.641 0.815 1.826 16 C 13 -0.5 0.5468 0.6716 0.0438 0.7905 -0.6109 0.8649 0.2761 0.4192 -0.7025 0.3493 0.3532 -94.27 46.879 47.391 -33.638 16.727 16.91 -31.445 15.637 15.808 17 C 13 -0.1145 0.9934 0.0036 0.9391 0.1094 -0.3257 0.324 0.0339 0.9455 -0.009 -0.0011 0.0101 -1.203 -0.149 1.352 -0.429 -0.053 0.482 -0.401 -0.05 0.451 18 C 13 -0.6022 0.5105 0.6138 0.7723 0.5674 0.2857 0.2024 -0.6461 0.7359 -0.014 -0.0015 0.0155 -7.486 -0.783 8.269 -2.671 -0.279 2.951 -2.497 -0.261 2.758 19 H 1 0.2586 0.1609 0.9525 0.5281 0.8021 -0.2788 0.8089 -0.5751 -0.1224 -0.0127 -9.0E-4 0.0136 -6.764 -0.484 7.248 -2.413 -0.173 2.586 -2.256 -0.161 2.418 20 H 1 0.7199 0.6736 0.1676 -0.4735 0.3 0.8281 -0.5075 0.6755 -0.5349 -0.0125 0.003 0.0095 -6.691 1.61 5.081 -2.388 0.575 1.813 -2.232 0.537 1.695 21 H 1 -0.5323 -0.5453 0.6475 -0.0524 0.7846 0.6177 0.8449 -0.2949 0.4462 -0.0097 0.0026 0.0071 -1.299 0.352 0.947 -0.463 0.126 0.338 -0.433 0.118 0.316 22 C 13 -0.3368 0.6904 -0.6403 -0.4606 0.4723 0.7516 0.8213 0.548 0.1589 -0.0474 0.0015 0.046 -25.308 0.782 24.526 -9.03 0.279 8.752 -8.442 0.261 8.181 23 H 1 -0.3631 0.9081 -0.2085 -0.3048 0.0957 0.9476 0.8805 0.4076 0.242 -0.0229 0.0095 0.0134 -3.079 1.276 1.803 -1.099 0.455 0.643 -1.027 0.426 0.602 24 C 13 -0.3504 0.8652 0.3588 -0.4512 -0.4916 0.7448 0.8207 0.0991 0.5626 -0.0067 0.0026 0.0041 -3.578 1.401 2.178 -1.277 0.5 0.777 -1.194 0.467 0.726 25 H 1 -0.5398 0.8318 -0.1294 -0.6254 -0.2934 0.7231 0.5635 0.4712 0.6785 -0.0069 -0.0013 0.0082 -3.695 -0.705 4.401 -1.318 -0.252 1.57 -1.233 -0.235 1.468 26 H 1 0.6244 0.4979 -0.6019 -0.1625 0.8364 0.5234 0.764 -0.229 0.6031 -0.01 0.0031 0.0068 -5.323 1.681 3.642 -1.899 0.6 1.3 -1.776 0.561 1.215 27 H 1 0.7134 0.6974 0.0688 -0.555 0.5024 0.663 0.4278 -0.5112 0.7455 -0.0115 0.0046 0.0069 -6.123 2.432 3.691 -2.185 0.868 1.317 -2.042 0.811 1.231 28 H 1 -0.2242 0.7326 -0.6427 -0.1186 0.6341 0.7641 0.9673 0.2475 -0.0552 -0.0086 8.0E-4 0.0078 -4.588 0.428 4.159 -1.637 0.153 1.484 -1.53 0.143 1.387 29 H 1 2.73283666e-01 -1.34211654e-01 6.30759629e-01 2.33213592e+02 -1.71526927e+01 1.26688996e+02 1.65786716e+01 -4.17163701e+00 1.18711591e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 1 1 1 6 1 6 1 1 1 1 1 1 0.040400061 -0.002346007 0.030575532 -0.003401738 -0.006604748 -0.001537803 -0.002477664 0.005724997 0.001275256 -0.014753462 0.003754806 -0.009712261 -0.002790354 -0.000353075 0.002834166 -0.000952097 0.001804597 -0.005351101 0.000913368 -0.000101487 -0.001726797 -0.000783149 0.000162805 -0.005051177 0.001076808 0.000634484 -0.001628789 -0.000616728 0.000277624 -0.000232547 -0.001220232 -0.000007836 -0.000305898 -0.000530888 -0.000594071 0.000385364 -0.000297954 0.000400413 0.000635789 0.000400946 0.000087070 -0.000777032 -0.054963397 0.005888578 -0.011614638 -0.004295107 0.006793779 0.006404424 0.032629147 -0.013229475 -0.003267410 0.002327887 0.000351909 -0.001157645 0.002852551 -0.000975313 -0.000061918 0.003492237 -0.002487205 0.000944868 0.000304748 -0.000017966 -0.000286539 -0.000114065 -0.001474548 -0.001172121 0.000559725 -0.000136893 -0.000653601 0.000740248 0.000395350 0.001519852 0.000188371 0.000211656 -0.000121561 0.000257984 0.000245956 0.001018458 0.000754531 0.000922877 -0.000576458 0.000068971 0.000431852 -0.000012723 0.000281388 0.000127448 -0.000276334 -0.000052138 0.000112422 -0.000069358 0.054963397 0.009235586 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2889 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.72D+02 9.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.57D+01 7.46D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.75D-01 1.67D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 2.13D-02 2.30D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 2.09D-04 1.71D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.14D-06 1.42D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.04D-08 1.03D-05. 56 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.89D-10 1.01D-06. 14 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.82D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.55D-14 8.73D-09. 1 vectors produced by pass 10 Test12= 2.43D-14 1.08D-09 XBig12= 1.42D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 704 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3553 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.69D+02 9.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.48D+01 7.17D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.73D-01 1.80D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 2.05D-02 2.07D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.95D-04 1.32D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-06 1.35D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.00D-08 1.02D-05. 57 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.90D-10 1.18D-06. 16 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.78D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.48D-14 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 706 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3603 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.69D+02 9.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.47D+01 7.11D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.74D-01 1.80D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 2.05D-02 2.04D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.95D-04 1.30D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-06 1.32D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-08 1.02D-05. 57 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.91D-10 1.19D-06. 16 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.79D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.48D-14 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 706 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -542.080353878182 -542.128806586190 -0.048452708009 -542.187187632989 -0.058381046799 -542.194378808758 -0.007191175769 -542.195795912110 -0.001417103352 -542.196790212115 -0.000994300005 -542.197206192177 -0.000415980062 -542.197444670606 -0.000238478429 -542.197667767775 -0.000223097169 -542.197781355090 -0.000113587315 -542.197817491051 -0.000036135961 -542.197829565827 -0.000012074776 -542.197830792408 -0.000001226580 -542.197831002569 -0.000000210161 -542.197831025155 -0.000000022586 -542.197831030237 -0.000000005082 -542.197831031567 -0.000000001329 -542.197831031905 -0.000000000338 -542.197831031967 -0.000000000062 -542.197831031978 -0.000000000011 -542.197831031981 -0.000000000004 -542.197831032 21 0.3604 5.357528830240e+02 -3.031478363209e+03 1.064431836472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049858 LenY= 3220965317 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. Fock matrices will be formed incrementally for 20 cycles. 0.3604 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.69D+02 9.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.47D+01 7.11D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.74D-01 1.80D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 2.05D-02 2.04D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.95D-04 1.30D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-06 1.31D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-08 1.02D-05. 57 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.91D-10 1.19D-06. 16 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.79D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.48D-14 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 706 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.97 Bohr**3. 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1246.2824 46.0472 61.0172 85.6904 154.3869 168.9014 234.0343 278.6532 350.5077 423.5452 549.9392 569.1593 611.5892 639.3368 659.0281 663.5882 732.8085 744.1399 810.1524 834.0915 834.5684 848.4259 853.0640 858.2105 863.1525 875.4035 890.8151 904.7533 907.6292 911.9513 943.8882 952.4356 997.2010 1004.2255 1012.0690 1023.5981 1055.0128 1063.3855 1067.0323 1082.3889 1094.3067 1100.7586 1114.1542 1126.2987 1149.0075 1164.1134 1166.0403 1180.7101 1180.8942 1183.9898 1195.4686 1217.3639 1233.0088 1241.0561 1246.8069 1249.8239 1252.4812 1265.8609 1272.3976 1329.4717 1358.6176 1362.3330 1375.6732 1404.9845 1463.5571 1470.4006 1483.1906 1496.9691 3029.1999 3065.3615 3078.5059 3090.4718 3095.8535 3116.1807 3119.6580 3122.6032 3133.3459 3135.7006 3138.4233 3156.7196 3175.5525 3186.4750 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-0.00498 0.99999 -5.0E-4 0.00215 5.1E-4 1.0 asymmetric 1 0.09163 0.02270 0.02120 1.90917 0.47300 0.44167 675872.4 66.25 87.79 123.29 222.13 243.01 336.72 400.92 504.30 609.39 791.24 818.89 879.94 919.86 948.19 954.76 1054.35 1070.65 1165.63 1200.07 1200.76 1220.70 1227.37 1234.77 1241.88 1259.51 1281.68 1301.74 1305.88 1312.09 1358.04 1370.34 1434.75 1444.86 1456.14 1472.73 1517.93 1529.97 1535.22 1557.32 1574.46 1583.75 1603.02 1620.49 1653.17 1674.90 1677.67 1698.78 1699.04 1703.50 1720.01 1751.52 1774.02 1785.60 1793.88 1798.22 1802.04 1821.29 1830.70 1912.81 1954.75 1960.09 1979.29 2021.46 2105.73 2115.58 2133.98 2153.80 4358.34 4410.37 4429.28 4446.50 4454.24 4483.49 4488.49 4492.73 4508.19 4511.57 4515.49 4541.82 4568.91 4584.63 4597.91 4620.94 0.257426 0.268132 0.269076 0.220058 -541.940405 -541.929699 -541.928755 -541.977773 168.256 44.819 103.169 0.000 0.000 0.000 0.889 2.981 41.538 0.889 2.981 31.067 166.478 38.858 30.564 1 0.595 1.979 4.980 2 0.597 1.973 4.424 3 0.601 1.959 3.756 4 0.620 1.898 2.617 5 0.625 1.881 2.448 6 0.654 1.789 1.848 7 0.679 1.713 1.542 8 0.727 1.574 1.164 9 0.786 1.419 0.880 10 0.905 1.140 0.544 11 0.925 1.098 0.506 12 0.971 1.007 0.430 0.154292e+18 17.188345 39.577627 0.114329e+04 3.058157 7.041666 0.100000e+01 0.000000 0.000000 0.982028e+08 7.992124 18.402545 0.137425e+07 6.138064 14.133415 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8083 -0.5086 1.6980 1.9481 -78.8251 -82.4470 -85.5379 0.4973 -0.8419 0.1161 3.4449 -0.1770 -3.2679 0.4973 -0.8419 0.1161 1.8265 -1.4095 9.4702 2.6734 2.7761 2.2497 3.3815 -2.6081 2.5973 -1.4210 -2739.3417 -582.5212 -384.7251 8.6022 5.4087 2.3240 -5.7098 -11.5294 5.4981 -566.9832 -518.6054 -159.5598 -5.8009 7.5913 2.5127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -542.197831 0.360392 0. 0.023391 6.201E-9 8.442E-7 0.2574262 0.2681323 -541.9296987 -541.9287546 -541.9777734 C01 [X(C14H16)] 0.3185706 -0.1903579 0.6706062 -0.1980575 0.3267895 -0.7780974 -0.0202257 -0.0962582 -0.0006369 -0.4875793 0.189579 -0.4557035 0.1252641 -0.0197621 0.132206 -0.0717141 -0.0089515 0.3533516 0.1680199 0.0771386 0.2006923 0.0156069 -0.0688417 0.077089 -0.0155041 0.224389 -0.3200829 0.1309032 -0.0927656 -0.026904 0.7887804 -0.2783417 0.550103 0.0407611 -0.1837782 0.0132735 -0.4341615 0.0894111 -0.3753855 0.0022654 -0.0086019 -0.0027304 -0.0202287 -0.0534092 0.0111584 0.0586753 0.0140505 -0.1084142 -0.1024672 -0.0283087 0.0257468 -0.5944342 0.3128552 -0.1757536 0.107331 -0.2026169 0.2413253 0.0104828 -0.0435692 -0.0917106 -0.0077097 -0.0401754 -0.1077383 0.0601344 -0.1522699 -0.0629561 -0.0435954 0.0349089 0.0529451 0.4650024 0.0471517 0.1011708 0.3871143 0.0610933 0.3722532 0.0147492 0.0806556 -0.053113 -0.0353004 -0.1474613 0.0800724 0.0750232 0.0830676 0.0407014 -0.1151465 0.015296 0.0226409 0.0331653 -0.080709 -0.0170603 -0.0988978 -0.001876 -0.0293029 -0.0289965 -0.0278504 0.1357142 -0.0216185 0.0740685 0.0213809 0.1111142 0.0183649 -0.0327445 0.0664726 0.0383812 -0.005969 0.1275788 -0.1801452 0.092317 -0.0583733 0.0979361 0.0242292 0.0403529 -0.0482243 -0.0452367 -0.1025568 -0.0410231 -0.1274097 -0.1318238 -0.1199862 -0.0894762 -0.2546697 0.0403187 -0.060932 -0.0035972 0.0796997 0.0010889 0.0723075 -0.0150057 0.0920075 0.3052109 -0.3198346 0.6759225 0.4006079 -0.0492094 -0.0678359 0.4372839 -0.1889092 0.1773993 0.5204912 -0.1386059 0.0747872 -0.4952471 0.137122 -0.1150345 -0.2945623 0.1426313 -0.0881933 -1.0589331 0.4564939 -0.4465959 0.184555 -0.0971547 0.0273489 -0.5718393 -0.0199543 -0.0098906 0.0228243 0.0262751 0.0204928 0.0105796 0.1397574 0.0520512 0.1162171 -0.0244096 0.0981403 0.0935346 0.0059314 -0.0179153 -0.0023082 -0.0398292 0.0422993 0.0910761 0.0056964 -0.0324279 0.0139002 0.0075356 -0.0728133 0.1300233 0.0247924 0.0849311 0.0443601 -0.0131816 -0.0462725 0.0289314 -0.0908736 -0.0099942 -0.0434329 -0.0520564 -0.0043505 0.049337 0.0119598 0.0642096 0.0980672 -0.0067852 -0.039907 0.3369823 -0.0340104 0.1020397 0.1453308 0.0708109 0.165914 -0.0912317 0.0073795 -0.0439596 0.0658378 -0.018466 0.0972994 0.0737073 0.0677607 0.0422954 0.0204713 0.0145319 0.0076269 -0.0085574 0.0978633 0.0220437 -0.0976271 -0.0019626 0.037085 0.0066067 -0.0604691 -0.0406858 -0.0284814 -0.0111447 -0.0532068 -0.0237514 -0.076084 -0.0993115 -0.0468775 0.1215309 -0.0120077 0.022032 -0.0120748 -0.0064759 -0.0590073 0.0620895 0.0102029 -0.179421 0.0382092 0.0526063 -0.1300681 0.0600984 -0.0591657 0.2482608 -0.0498757 -0.0363875 -0.0619039 -0.0152755 -0.064877 -0.1094086 0.0175477 -0.0348663 -0.1345279 -0.0199013 -0.0583377 0.0108595 0.0305822 -0.0656739 0.0203578 0.0337986 -0.0481005 -0.0063165 -0.0136184 -0.0843409 -0.0035718 -0.0894757 0.024338 -0.1270902 -0.1032874 0.035891 0.0222717 0.0008273 0.0695933 237.4548639|-18.3858321|128.1065902|16.6113221|-4.3166188|120.3427029 -0.000000227 0.000000409 -0.000000296 0.000000155 0.000000705 -0.000000696 -0.000000769 0.000000768 -0.000000741 0.000000568 0.000000547 -0.000000518 -0.000000419 0.000000963 -0.000001123 0.000000681 0.000000980 -0.000000806 -0.000000022 0.000000525 -0.000000530 0.000000110 0.000000961 -0.000000964 -0.000001159 0.000000637 -0.000000717 0.000000101 0.000001270 -0.000001294 -0.000000822 0.000001267 -0.000001319 0.000001213 0.000000998 -0.000000874 0.000000086 0.000001115 -0.000001073 0.000000351 0.000001719 -0.000001645 -0.000000113 -0.000000348 0.000000353 -0.000000372 -0.000000546 0.000000427 -0.000000653 -0.000000955 0.000000949 0.000000289 -0.000000586 0.000000562 -0.000000851 -0.000000354 0.000000281 0.000000146 -0.000000377 0.000000380 -0.000000797 -0.000000307 0.000000233 0.000000108 -0.000001332 0.000001267 -0.000001073 -0.000001138 0.000001029 0.000000572 -0.000000931 0.000001004 0.000000105 -0.000000709 0.000000699 0.000000665 -0.000000240 0.000000279 0.000000248 -0.000001539 0.000001516 -0.000000127 -0.000001586 0.000001551 0.000000983 -0.000000757 0.000000847 0.000001022 -0.000001160 0.000001219 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;22;24;7;9;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7139,-.097,.2367;-1.5978,.9733,.9248;-1.7155,-1.2623,.3961;-1.2023,.2432,-1.0743;-2.6586,-.1777,1.0255;-2.1415,1.3379,-.4887;-1.3124,1.6411,1.749;-2.2615,-.8951,-1.0194;-1.5277,-2.2555,.8271;-3.1985,.1842,-.3769;-3.2827,-.3517,1.9083;-2.3437,2.3366,-.8977;-2.5545,-1.5786,-1.8272;-4.2614,.2999,-.6206;1.1932,-.2704,.6332;1.5534,-1.3354,-.3723;2.8296,-1.1065,.296;1.67,1.1672,.4054;1.0203,-.595,1.6621;1.412,-1.0122,-1.4138;1.0648,-2.2966,-.1817;3.7405,-.0082,-.1657;3.1635,-1.8125,1.0604;2.8392,1.1591,-.5824;1.9958,1.5904,1.3691;.8587,1.8083,.028;4.3933,-.3307,-.9982;4.405,.291,.6611;2.4552,1.0005,-1.6021;3.3744,2.1199,-.5968; Gaussian 16 GINC-N7362 ZW519 F-TS-cubene-fo_tight_redo ES64L-G16RevC.02 84 C1[X(C14H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;22;24;7;9;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7139,-.097,.2367;-1.5978,.9733,.9248;-1.7155,-1.2623,.3961;-1.2023,.2432,-1.0743;-2.6586,-.1777,1.0255;-2.1415,1.3379,-.4887;-1.3124,1.6411,1.749;-2.2615,-.8951,-1.0194;-1.5277,-2.2555,.8271;-3.1985,.1842,-.3769;-3.2827,-.3517,1.9083;-2.3437,2.3366,-.8977;-2.5545,-1.5786,-1.8272;-4.2614,.2999,-.6206;1.1932,-.2704,.6332;1.5534,-1.3354,-.3723;2.8296,-1.1065,.296;1.67,1.1672,.4054;1.0203,-.595,1.6621;1.412,-1.0122,-1.4138;1.0648,-2.2966,-.1817;3.7405,-.0082,-.1657;3.1635,-1.8125,1.0604;2.8392,1.1591,-.5824;1.9958,1.5904,1.3691;.8587,1.8083,.028;4.3933,-.3307,-.9982;4.405,.291,.6611;2.4552,1.0005,-1.6021;3.3744,2.1199,-.5968; F-TS-cubene-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 1 1 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9502231.1.houk_pod_xgold.q/Gau-15787.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.5493 1.5449 1.4398 1.9556 1.5685 1.5577 1.0985 1.569 1.561 1.0989 1.5567 1.5559 1.5456 1.095 1.5687 1.098 1.5671 1.098 1.0965 1.5083 1.5316 1.0927 1.4586 1.0997 1.095 1.4997 1.0928 1.5306 1.1018 1.1008 1.5326 1.106 1.1021 1.1011 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 96.0445 92.7282 121.8435 92.9945 122.9928 122.4375 84.691 87.5832 127.2253 89.6534 125.0043 128.9915 84.8188 87.4657 127.6906 89.4812 124.7652 128.9068 91.6214 91.4844 95.1922 94.3008 90.357 123.6309 90.4499 123.7815 124.7214 88.0627 89.9056 127.9664 85.1926 127.6285 124.8506 88.052 89.96 127.8875 85.2746 127.6747 124.8043 90.084 90.1089 124.3992 94.2657 124.0323 124.1315 99.2266 100.9661 93.6091 119.2916 117.1089 117.9181 78.0382 113.1477 113.406 120.0231 116.6406 111.438 120.3496 119.1057 120.1904 109.1968 108.8101 111.6059 109.9166 110.1716 107.1041 106.5156 112.1315 109.5177 111.3813 110.5951 106.7355 106.1306 109.3934 112.0607 110.3145 112.5 106.4606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 30 -2.9111 -92.7875 127.8508 90.3931 0.5168 -138.8449 -138.1754 131.9483 -7.4134 2.9095 92.618 -127.8952 -90.1556 -0.4471 139.0398 137.4411 -132.8504 6.6365 -0.5169 -95.7551 95.6865 0.4483 -131.5223 133.2395 -175.1618 -52.7255 66.6207 61.4018 -176.1619 -56.8157 -57.7031 64.7332 -175.9206 2.8584 -87.6196 138.8891 90.4634 -0.0147 -133.506 -129.7242 139.7978 6.3065 -0.4777 84.7153 -138.9364 -85.1786 0.0144 136.3627 137.6692 -137.1377 -0.7895 -2.866 87.5258 -138.7996 -90.3683 0.0235 133.698 130.3195 -139.2886 -5.6141 0.4134 -84.8598 138.8646 85.25 -0.0232 -136.2989 -138.2406 136.4862 0.2105 0.5138 -89.5544 139.2038 92.1523 2.0841 -129.1577 -0.4433 89.6776 -139.0403 -92.2069 -2.086 129.1961 0.0145 94.2804 -132.773 -94.2893 -0.0234 132.9232 132.7145 -133.0196 -0.073 -0.0146 -90.1302 133.0411 88.0491 -2.0664 -138.8951 -138.4759 131.4086 -5.4201 0.0236 90.116 -133.1183 -88.0251 2.0673 138.833 138.3913 -131.5163 5.2494 -178.8583 63.3887 -64.7956 72.9558 -44.7972 -172.9815 -79.953 162.294 34.1097 -126.5396 113.483 -4.492 -19.3243 -139.3017 102.7233 133.3679 13.3906 -104.5845 -85.7813 101.0384 24.1972 -148.9831 163.853 -9.3273 36.7104 -85.3691 156.3386 -150.1835 87.737 -30.5553 -42.9879 76.0214 -166.1523 76.306 -164.6848 -46.8584 -165.8954 -46.8862 70.9402 36.7721 -81.6297 159.6597 159.325 40.9231 -77.7875 -82.1545 159.4436 40.7331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.17791 0.00190 0.00294 0.00470 0.00878 0.00996 0.01228 0.01286 0.01349 0.01442 0.01468 0.01561 0.01915 0.01937 0.02094 0.02214 0.02343 0.02532 0.02562 0.02805 0.02881 0.03009 0.03028 0.03587 0.03908 0.03993 0.04021 0.04269 0.04415 0.04562 0.04675 0.05175 0.05336 0.05545 0.05628 0.06250 0.06644 0.07003 0.07285 0.07602 0.07766 0.07966 0.08328 0.08805 0.09645 0.10207 0.10450 0.10845 0.11357 0.11867 0.12615 0.13639 0.13842 0.14366 0.14774 0.16282 0.17255 0.17761 0.22690 0.24135 0.25716 0.26128 0.26428 0.27797 0.28428 0.30571 0.31788 0.32961 0.33660 0.33766 0.33905 0.34109 0.34212 0.34322 0.34486 0.34505 0.34651 0.34703 0.34875 0.35101 0.35421 0.35457 0.35932 0.36302 R4 A52 R3 D121 D129 1 -0.61443 0.31682 0.17497 0.16421 0.16110 D113 D112 A73 D123 D122 Angle between quadratic step and forces= 69.73 degrees. 1 2 0.00000326 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.92777 2.91938 2.72091 3.69547 2.96395 2.94367 2.07590 2.96506 2.94977 2.07665 2.94174 2.94016 2.92085 2.06933 2.96443 2.07490 2.96142 2.07486 2.07217 2.85033 2.89432 2.06493 2.75637 2.07805 2.06929 2.83411 2.06508 2.89238 2.08207 2.08016 2.89613 2.08996 2.08276 2.08081 2.07853 1.67629 1.61841 2.12657 1.62306 2.14663 2.13694 1.47814 1.52862 2.22050 1.56475 2.18174 2.25133 1.48037 1.52656 2.22862 1.56174 2.17756 2.24985 1.59910 1.59670 1.66142 1.64586 1.57703 2.15777 1.57865 2.16039 2.17680 1.53698 1.56915 2.23344 1.48689 2.22754 2.17905 1.53680 1.57010 2.23206 1.48832 2.22834 2.17825 1.57226 1.57270 2.17118 1.64525 2.16477 2.16650 1.73183 1.76219 1.63379 2.08203 2.04394 2.05806 1.36202 1.97480 1.97931 2.09480 2.03576 1.94496 2.10050 2.07879 2.09772 1.90584 1.89909 1.94789 1.91841 1.92286 1.86932 1.85905 1.95706 1.91144 1.94397 1.93025 1.86289 1.85233 1.90928 1.95583 1.92535 1.96350 1.85809 -0.05081 -1.61945 2.23142 1.57766 0.00902 -2.42330 -2.41162 2.30293 -0.12939 0.05078 1.61649 -2.23219 -1.57351 -0.00780 2.42670 2.39880 -2.31868 0.11583 -0.00902 -1.67124 1.67004 0.00782 -2.29550 2.32547 -3.05715 -0.92023 1.16275 1.07166 -3.07461 -0.99162 -1.00711 1.12981 -3.07039 0.04989 -1.52925 2.42407 1.57888 -0.00026 -2.33012 -2.26411 2.43993 0.11007 -0.00834 1.47856 -2.42490 -1.48665 0.00025 2.37998 2.40278 -2.39351 -0.01378 -0.05002 1.52761 -2.42251 -1.57722 0.00041 2.33347 2.27450 -2.43105 -0.09798 0.00722 -1.48108 2.42364 1.48789 -0.00041 -2.37886 -2.41275 2.38213 0.00367 0.00897 -1.56302 2.42956 1.60836 0.03638 -2.25423 -0.00774 1.56517 -2.42671 -1.60931 -0.03641 2.25490 0.00025 1.64550 -2.31733 -1.64566 -0.00041 2.31995 2.31631 -2.32163 -0.00127 -0.00026 -1.57307 2.32201 1.53675 -0.03607 -2.42418 -2.41686 2.29351 -0.09460 0.00041 1.57282 -2.32335 -1.53633 0.03608 2.42309 2.41538 -2.29539 0.09162 -3.12167 1.10634 -1.13090 1.27332 -0.78186 -3.01910 -1.39544 2.83256 0.59533 -2.20853 1.98065 -0.07840 -0.33727 -2.43127 1.79286 2.32771 0.23371 -1.82534 -1.49717 1.76345 0.42232 -2.60025 2.85977 -0.16279 0.64072 -1.48997 2.72862 -2.62120 1.53130 -0.53329 -0.75028 1.32682 -2.89990 1.33179 -2.87429 -0.81783 -2.89542 -0.81832 1.23814 0.64180 -1.42471 2.78659 2.78075 0.71424 -1.35765 -1.43387 2.78282 0.71093 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.92777 2.91938 2.72091 3.69547 2.96395 2.94367 2.07590 2.96506 2.94977 2.07665 2.94174 2.94016 2.92085 2.06933 2.96443 2.07490 2.96142 2.07486 2.07217 2.85033 2.89432 2.06493 2.75637 2.07805 2.06929 2.83411 2.06508 2.89238 2.08207 2.08016 2.89613 2.08996 2.08276 2.08081 2.07853 1.67629 1.61841 2.12657 1.62306 2.14663 2.13694 1.47814 1.52862 2.22050 1.56475 2.18174 2.25133 1.48037 1.52657 2.22862 1.56174 2.17756 2.24985 1.59910 1.59670 1.66142 1.64586 1.57703 2.15777 1.57865 2.16039 2.17680 1.53698 1.56915 2.23344 1.48689 2.22754 2.17905 1.53680 1.57010 2.23206 1.48832 2.22834 2.17825 1.57226 1.57270 2.17118 1.64525 2.16477 2.16650 1.73183 1.76219 1.63379 2.08203 2.04394 2.05806 1.36202 1.97480 1.97931 2.09480 2.03576 1.94496 2.10050 2.07879 2.09772 1.90584 1.89909 1.94789 1.91841 1.92286 1.86932 1.85905 1.95706 1.91144 1.94397 1.93025 1.86289 1.85233 1.90928 1.95583 1.92535 1.96350 1.85809 -0.05081 -1.61945 2.23142 1.57766 0.00902 -2.42330 -2.41162 2.30293 -0.12939 0.05078 1.61649 -2.23219 -1.57351 -0.00780 2.42670 2.39880 -2.31867 0.11583 -0.00902 -1.67124 1.67004 0.00782 -2.29550 2.32547 -3.05715 -0.92023 1.16275 1.07166 -3.07461 -0.99162 -1.00711 1.12981 -3.07039 0.04989 -1.52925 2.42407 1.57888 -0.00026 -2.33012 -2.26411 2.43993 0.11007 -0.00834 1.47856 -2.42490 -1.48665 0.00025 2.37998 2.40278 -2.39350 -0.01378 -0.05002 1.52761 -2.42251 -1.57722 0.00041 2.33347 2.27450 -2.43104 -0.09798 0.00722 -1.48108 2.42364 1.48789 -0.00041 -2.37886 -2.41275 2.38213 0.00367 0.00897 -1.56302 2.42956 1.60836 0.03638 -2.25423 -0.00774 1.56517 -2.42671 -1.60931 -0.03641 2.25490 0.00025 1.64550 -2.31733 -1.64566 -0.00041 2.31995 2.31630 -2.32163 -0.00127 -0.00026 -1.57307 2.32201 1.53675 -0.03607 -2.42418 -2.41686 2.29351 -0.09460 0.00041 1.57282 -2.32335 -1.53633 0.03608 2.42309 2.41538 -2.29539 0.09162 -3.12167 1.10634 -1.13090 1.27332 -0.78186 -3.01910 -1.39545 2.83256 0.59532 -2.20853 1.98066 -0.07840 -0.33727 -2.43127 1.79286 2.32771 0.23371 -1.82534 -1.49717 1.76345 0.42232 -2.60024 2.85977 -0.16279 0.64072 -1.48997 2.72863 -2.62120 1.53130 -0.53329 -0.75028 1.32682 -2.89991 1.33179 -2.87429 -0.81784 -2.89542 -0.81832 1.23814 0.64179 -1.42471 2.78659 2.78074 0.71424 -1.35765 -1.43387 2.78282 0.71093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.195854e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 18 22 22 22 24 24 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 18 19 17 20 21 22 23 24 25 26 24 27 28 29 30 1.5493 1.5449 1.4398 1.9556 1.5685 1.5577 1.0985 1.569 1.561 1.0989 1.5567 1.5559 1.5456 1.095 1.5687 1.098 1.5671 1.098 1.0965 1.5083 1.5316 1.0927 1.4586 1.0997 1.095 1.4997 1.0928 1.5306 1.1018 1.1008 1.5326 1.106 1.1021 1.1011 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 18 15 15 15 17 17 20 16 16 22 15 15 15 24 24 25 17 17 17 24 24 27 18 18 18 22 22 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 24 24 24 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 18 19 18 19 19 17 20 21 20 21 21 22 23 23 24 25 26 25 26 26 24 27 28 27 28 28 22 29 30 29 30 30 96.0445 92.7282 121.8435 92.9945 122.9928 122.4375 84.691 87.5832 127.2253 89.6534 125.0043 128.9915 84.8188 87.4657 127.6906 89.4812 124.7652 128.9068 91.6214 91.4844 95.1922 94.3008 90.357 123.6309 90.4499 123.7815 124.7214 88.0627 89.9056 127.9664 85.1926 127.6285 124.8506 88.052 89.96 127.8875 85.2746 127.6747 124.8043 90.084 90.1089 124.3992 94.2657 124.0323 124.1315 99.2266 100.9661 93.6091 119.2916 117.1089 117.9181 78.0382 113.1477 113.406 120.0231 116.6406 111.438 120.3496 119.1057 120.1904 109.1968 108.8101 111.6059 109.9166 110.1716 107.1041 106.5156 112.1315 109.5177 111.3813 110.5951 106.7355 106.1306 109.3934 112.0607 110.3145 112.5 106.4606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 16 16 16 19 19 19 15 15 20 20 21 21 16 16 16 23 23 23 15 15 15 25 25 25 26 26 26 17 17 17 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 18 19 16 18 19 16 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 17 20 21 17 20 21 17 20 21 24 25 26 24 25 26 24 25 26 22 23 22 23 22 23 24 27 28 24 27 28 22 29 30 22 29 30 22 29 30 18 29 30 18 29 30 18 29 -2.9111 -92.7875 127.8508 90.3931 0.5168 -138.8449 -138.1754 131.9483 -7.4134 2.9095 92.618 -127.8952 -90.1556 -0.4471 139.0398 137.4411 -132.8504 6.6365 -0.5169 -95.7551 95.6865 0.4483 -131.5223 133.2395 -175.1618 -52.7255 66.6207 61.4018 -176.1619 -56.8157 -57.7031 64.7332 -175.9206 2.8584 -87.6196 138.8891 90.4634 -0.0147 -133.506 -129.7242 139.7978 6.3065 -0.4777 84.7153 -138.9364 -85.1786 0.0144 136.3627 137.6692 -137.1377 -0.7895 -2.866 87.5258 -138.7996 -90.3683 0.0235 133.698 130.3195 -139.2886 -5.6141 0.4134 -84.8598 138.8646 85.25 -0.0232 -136.2989 -138.2406 136.4862 0.2105 0.5138 -89.5544 139.2038 92.1523 2.0841 -129.1577 -0.4433 89.6776 -139.0403 -92.2069 -2.086 129.1961 0.0145 94.2804 -132.773 -94.2893 -0.0234 132.9232 132.7145 -133.0196 -0.073 -0.0146 -90.1302 133.0411 88.0491 -2.0664 -138.8951 -138.4759 131.4086 -5.4201 0.0236 90.116 -133.1183 -88.0251 2.0673 138.833 138.3913 -131.5163 5.2494 -178.8583 63.3887 -64.7956 72.9558 -44.7972 -172.9815 -79.953 162.294 34.1097 -126.5396 113.483 -4.492 -19.3243 -139.3017 102.7233 133.3679 13.3906 -104.5845 -85.7813 101.0384 24.1972 -148.9831 163.853 -9.3273 36.7104 -85.3691 156.3386 -150.1835 87.737 -30.5553 -42.9879 76.0214 -166.1523 76.306 -164.6848 -46.8584 -165.8954 -46.8862 70.9402 36.7721 -81.6297 159.6597 159.325 40.9231 -77.7875 -82.1545 159.4436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 276 A 276 462 290 50 50 889.1201132475 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0243005665 0.000000 1.549307 0.000000 1.544870 2.300227 0.000000 1.439844 2.164686 2.166143 0.000000 2.100170 1.568453 1.569040 2.589818 0.000000 2.150189 1.557723 2.779422 1.556702 2.203857 0.000000 2.380397 1.098522 3.228363 3.152348 2.375611 2.405542 0.000000 2.147075 2.776925 1.560950 1.555866 2.203202 2.298349 3.872627 0.000000 2.381210 3.231044 1.098917 3.156782 2.374003 3.875672 4.009967 2.408082 0.000000 2.574710 2.208911 2.211109 2.115384 1.545649 1.568707 3.193643 1.567117 3.192726 0.000000 3.075366 2.358309 2.360443 3.684823 1.095041 3.146840 2.806880 3.147956 2.805946 2.348670 0.000000 3.140958 2.395101 3.875616 2.390820 3.181088 1.097989 2.924449 3.235051 4.972779 2.373803 3.997812 0.000000 3.137337 3.873092 2.397317 2.390480 3.179830 3.235436 4.969756 1.097969 2.925432 2.371834 3.998674 4.029521 0.000000 3.671147 3.152183 3.155200 3.093043 2.346595 2.364037 4.013760 2.363611 4.012359 1.096547 2.788873 2.811148 2.810305 0.000000 1.955561 3.069459 3.082371 2.986292 3.872868 3.868530 3.343189 3.880250 3.373713 4.529276 4.654693 4.652903 4.670186 5.625811 0.000000 2.654270 4.116169 3.358874 3.252552 4.586448 4.562091 4.644621 3.894374 3.432007 4.989027 5.436605 5.380249 4.364780 6.045476 1.508327 0.000000 3.684939 4.931841 4.548908 4.467203 5.613859 5.594897 5.178515 5.262503 4.537435 6.201374 6.366250 6.327940 5.806854 7.286971 1.868322 1.458610 0.000000 2.703620 3.314538 4.167070 3.360577 4.574951 3.918704 3.305271 4.662600 4.703020 5.028024 5.393983 4.378954 5.510953 6.081632 1.531608 2.623241 2.554706 0.000000 2.299406 3.139743 3.087548 3.623668 3.756876 4.284797 3.232577 4.248635 3.153865 4.750103 4.316901 5.144300 5.091402 5.823066 1.092713 2.229610 2.324093 2.259876 0.000000 2.842710 4.297680 3.622139 2.919912 4.818341 4.359589 4.946271 3.696434 3.899948 4.874781 5.788998 5.058219 4.028033 5.876878 2.188226 1.099658 2.223034 2.850557 3.128697 0.000000 2.859570 4.359621 3.022278 3.519608 4.450987 4.856396 4.988440 3.705430 2.782184 4.936468 5.201097 5.796321 4.040169 5.941615 2.187769 1.095019 2.181504 3.564990 2.509391 1.813430 0.000000 4.473414 5.536294 5.626454 5.031944 6.511270 6.042746 5.649664 6.126941 5.812944 6.944942 7.331090 6.561371 6.697336 8.020739 2.682484 2.566594 1.499746 2.448435 3.329387 2.826249 3.520866 0.000000 4.319162 5.518058 4.954674 5.276663 6.047368 6.361414 5.695193 5.881938 4.717811 6.821117 6.663758 7.167845 6.410025 7.900395 2.538239 2.207354 1.092792 3.396799 2.537203 3.135262 2.486257 2.256495 0.000000 3.856524 4.689673 5.250329 4.173050 5.881986 4.984769 4.785751 5.516103 5.719794 6.119361 6.779608 5.324263 6.175475 7.152439 2.496025 2.814213 2.429977 1.530579 3.379804 2.728092 3.905262 1.532566 3.410934 0.000000 3.386997 3.673181 4.781030 4.244156 4.990734 4.542289 3.330343 5.477857 5.244011 5.657451 5.650193 4.952400 6.400313 6.691515 2.155914 3.433391 3.019948 1.101785 2.411107 3.854672 4.287243 2.820503 3.610878 2.169224 0.000000 2.479279 2.745188 4.023786 2.812891 4.160597 3.080509 2.775537 4.259249 4.780011 4.388952 5.035110 3.375083 5.153941 5.376915 2.190691 3.244371 3.528847 1.100773 2.910797 3.215610 4.115491 3.412097 4.414571 2.171713 1.771731 0.000000 5.259565 6.425893 6.334849 5.625511 7.338159 6.763719 6.632539 6.678732 6.488103 7.634629 8.207874 7.246495 7.107551 8.685852 3.592457 3.076721 2.173046 3.410298 4.303989 3.086343 3.951038 1.105960 2.818895 2.192664 3.878482 4.257005 0.000000 5.151098 6.047261 6.320158 5.869950 7.088551 6.728694 5.974580 6.976631 6.458311 7.674836 7.814700 7.222153 7.623817 8.760679 3.260625 3.441612 2.137394 2.883311 3.639149 3.868045 4.308512 1.102147 2.475024 2.179866 2.827378 3.908921 1.771967 0.000000 3.824758 4.776298 5.148611 3.772180 5.868850 4.741652 5.082851 5.116630 5.689159 5.842284 6.861103 5.030948 5.639120 6.823962 2.864317 2.789645 2.860536 2.162032 3.906402 2.274767 3.849932 2.175535 3.937486 1.101118 3.063840 2.420473 2.427588 3.070424 0.000000 4.724789 5.324801 6.191355 4.969552 6.656450 5.572163 5.262978 6.405653 6.723311 6.855609 7.530056 5.730133 7.095434 7.849755 3.461779 3.912212 3.391717 2.194788 4.244475 3.785277 5.001234 2.201985 4.272547 1.099913 2.458844 2.610837 2.684107 2.447303 1.763132 0.000000 C14H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;22;24;7;9;11;12;13;14;19;20;21;23;25;26;27;28;29;30/rA:30nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7027,-.1067,.2321;-1.592,.9489,.9358;-1.7003,-1.2781,.3706;-1.19,.253,-1.0741;-2.6486,-.2074,1.0157;-2.1343,1.3345,-.4726;-1.3106,1.6043,1.7714;-2.245,-.89,-1.0398;-1.5096,-2.2776,.7857;-3.1873,.1752,-.3816;-3.2737,-.3981,1.8944;-2.3395,2.339,-.8657;-2.5339,-1.5613,-1.8592;-4.2501,.2909,-.6255;1.2043,-.2794,.6294;1.5703,-1.3266,-.3925;2.8444,-1.1039,.2818;1.6761,1.1634,.426;1.0306,-.6215,1.6526;1.4297,-.987,-1.4289;1.085,-2.2926,-.2186;3.7521,.0051,-.1601;3.1794,-1.8211,1.0353;2.8471,1.1757,-.5595;1.9985,1.572,1.3971;.8631,1.8076,.0575;4.4076,-.3013,-.9965;4.4139,.2933,.6727;2.4657,1.0323,-1.5824;3.3789,2.1386,-.5573; 1.9091717 0.4730034 0.4416703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -542.197831031984 -542.197831032 1 0.3604 5.357528831332e+02 -3.031478362258e+03 1.064431835412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221049858 LenY= 3220965317 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. Fock matrices will be formed incrementally for 20 cycles. 0.3604 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2946624915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.43D-14 1.08D-09 XBig12= 2.69D+02 9.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.43D-14 1.08D-09 XBig12= 2.47D+01 7.11D-01. 90 vectors produced by pass 2 Test12= 2.43D-14 1.08D-09 XBig12= 8.74D-01 1.80D-01. 90 vectors produced by pass 3 Test12= 2.43D-14 1.08D-09 XBig12= 2.05D-02 2.04D-02. 90 vectors produced by pass 4 Test12= 2.43D-14 1.08D-09 XBig12= 1.95D-04 1.30D-03. 90 vectors produced by pass 5 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-06 1.31D-04. 90 vectors produced by pass 6 Test12= 2.43D-14 1.08D-09 XBig12= 2.01D-08 1.02D-05. 57 vectors produced by pass 7 Test12= 2.43D-14 1.08D-09 XBig12= 1.91D-10 1.19D-06. 16 vectors produced by pass 8 Test12= 2.43D-14 1.08D-09 XBig12= 1.79D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.43D-14 1.08D-09 XBig12= 1.48D-14 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 706 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.528 -18.241 128.109 16.553 -4.163 120.268 224.310 -22.510 152.877 18.741 -6.149 153.972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C H H H H C C C C H H H C H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 -0.18546 0.02667 0.02505 0.19617 0.00054 -0.00663 -0.00142 -0.00794 -0.00152 0.03739 0.00103 0.00039 0.00070 0.00469 -0.04657 -0.00745 -0.09561 -0.01419 -0.00689 -0.00167 -0.00024 0.01571 0.00487 -0.00689 0.00052 0.00191 -0.00989 -0.00163 0.00013 0.00033 -104.24536 14.99318 14.08249 110.26396 0.30181 -3.72695 -3.17657 -4.46340 -3.39263 21.01416 2.30876 0.87094 1.55704 10.48536 -26.17400 -4.19016 -53.74367 -7.97771 -15.39560 -3.72213 -0.53240 8.83147 10.87407 -3.87060 1.16978 4.25974 -22.09602 -3.65236 0.29686 0.72670 -37.19734 5.34994 5.02498 39.34492 0.10769 -1.32987 -1.13348 -1.59265 -1.21057 7.49838 0.82382 0.31077 0.55559 3.74144 -9.33953 -1.49515 -19.17708 -2.84664 -5.49353 -1.32815 -0.18997 3.15129 3.88014 -1.38113 0.41740 1.51998 -7.88441 -1.30325 0.10593 0.25930 -34.77251 5.00119 4.69741 36.78010 0.10067 -1.24318 -1.05959 -1.48883 -1.13166 7.00957 0.77012 0.29052 0.51937 3.49754 -8.73071 -1.39769 -17.92696 -2.66108 -5.13542 -1.24157 -0.17759 2.94586 3.62720 -1.29109 0.39019 1.42090 -7.37044 -1.21830 0.09902 0.24240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.227378 -0.001705 -0.001092 0.089594 -0.006841 0.022038 -0.000582 0.022377 -0.001949 0.011615 -0.001308 -0.001037 -0.000135 0.004151 0.156577 0.008078 0.022759 -0.002213 -0.003940 0.004886 -0.001510 0.000518 0.016357 0.005116 0.001043 0.000262 -0.000339 -0.002087 0.004005 0.001892 0.103955 -0.014834 -0.006131 -0.217202 -0.000203 -0.017945 -0.002055 -0.011158 0.001128 -0.011482 -0.000020 0.005538 0.003406 -0.002765 -0.081587 -0.011615 0.014022 -0.005623 0.000124 0.002437 -0.001308 0.000016 -0.005486 -0.010291 -0.002264 -0.002861 0.000238 -0.001568 -0.002148 -0.002875 0.123423 0.016540 0.007223 0.127608 0.007044 -0.004093 0.002637 -0.011219 0.000821 -0.000133 0.001327 -0.004501 -0.003271 -0.001386 -0.074990 0.003537 -0.036781 0.007836 0.003816 -0.007323 0.002818 -0.000534 -0.010871 0.005175 0.001221 0.002599 0.000101 0.003655 -0.001857 0.000983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.047059 0.003182 0.008650 0.073059 0.001672 -0.009822 0.002535 0.025131 -0.002880 0.005657 0.000239 -0.005494 0.005900 -0.000343 -0.048939 0.022590 0.202377 -0.002734 0.002219 -0.002917 -0.005546 -0.003194 0.018374 0.007245 0.001742 0.002470 -0.002817 -0.005301 0.001382 -0.000051 -0.117579 -0.022035 -0.019610 -0.357037 -0.005573 -0.043726 0.001535 -0.034489 0.000171 -0.023969 -0.000471 -0.001182 0.001696 0.000194 0.045983 0.015777 0.225838 0.001914 0.001520 -0.002350 0.000270 0.004088 -0.001636 -0.002649 0.001011 0.002723 0.004032 -0.000218 -0.000714 0.000376 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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