Gaussian 16 GINC-FUENTE ALCAMI Optimization Methoxychlor CONF4 gas EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C16H15Cl3O2)] C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.52899999999977 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4413,-3.0421,.6276;-.3985,-1.9258,-1.7878;1.3901,-3.0353,.1871;-4.6168,2.4615,.0473;4.6425,2.4834,.2836;.0054,-.7483,.6865;-1.2197,.1162,.4741;1.2876,.0339,.4799;-.0939,-2.0991,-.0507;-2.2851,.0609,1.3705;2.0316,.0903,-.6882;-1.3133,1.0034,-.5879;1.7185,.8143,1.5538;-3.4055,.8494,1.2077;3.1613,.8948,-.7923;-2.4338,1.8001,-.7721;2.8337,1.619,1.4688;-3.4922,1.7269,.1284;3.5699,1.6698,.2853;-4.7416,3.3865,-1.0015;5.4205,2.5618,-.8821;.0089,-1.0511,1.7388;-2.238,-.6097,2.2193;1.7566,-.4965,-1.5521;-.4917,1.1,-1.2851;1.1583,.797,2.4813;-4.2224,.8003,1.9155;3.7058,.8946,-1.7264;-2.4564,2.4754,-1.6163;3.1496,2.2146,2.3151;-3.9573,4.1496,-.9761;-5.704,3.8761,-.8708;-4.7282,2.9041,-1.9841;4.8496,2.9392,-1.7365;5.8584,1.5963,-1.1543;6.2277,3.2594,-.671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476475/Gau-150950.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476475/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methoxychlor CONF4 gas 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 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/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 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.779 1.7721 1.7707 1.3457 1.4039 1.3463 1.4036 1.5144 1.5162 1.5421 1.0949 1.3934 1.3869 1.3861 1.3957 1.3797 1.0828 1.3907 1.08 1.3871 1.0819 1.3778 1.0837 1.3937 1.082 1.3888 1.0812 1.3916 1.0814 1.3947 1.082 1.0946 1.0877 1.0947 1.0947 1.0946 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.6156 118.4521 111.7456 112.3932 107.1719 116.1818 105.7159 102.5609 120.3708 121.8151 117.7993 126.1413 116.4083 117.3842 107.1797 107.6572 109.314 109.1139 113.2066 110.182 121.4861 119.7139 118.7993 121.5071 121.0187 117.4732 121.5743 119.9552 118.4593 121.9374 119.3406 118.7199 120.1145 120.6608 119.2236 120.2475 118.2689 121.4834 119.8848 118.6401 121.4724 120.0563 120.6327 119.3108 116.2538 124.6084 119.135 124.796 116.338 118.866 112.2314 106.5854 112.281 108.5076 108.6139 108.4821 112.2306 112.2745 106.6184 108.5783 108.509 108.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 178.395 -0.9812 -60.444 -179.0997 62.2478 -0.3292 179.5865 61.652 -60.9876 -179.6705 -135.0751 43.4922 92.2285 -89.2042 -19.7039 158.8635 -95.681 81.2678 35.0986 -147.9526 148.0594 -34.9918 -63.9902 55.4027 177.8938 165.5362 -75.0709 47.4203 50.7783 170.1712 -67.3377 179.2458 -0.4408 0.622 -179.0646 -179.5176 -0.7501 -0.9149 177.8525 176.7181 -3.6668 -0.2042 179.4108 -176.9058 2.5608 0.3195 179.786 0.0141 -179.609 179.7035 0.0803 -0.1451 179.6676 -179.7733 0.0394 0.5704 179.9885 -178.2149 1.2032 -0.0835 -179.9234 -179.5533 0.6068 -179.7892 -0.377 -0.1606 179.2516 -179.702 0.3843 0.4914 -179.4223 179.4509 0.0914 0.0497 -179.3098 179.8067 -0.2724 -0.3513 179.5696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 597 A 576 A 927 597 2106.1716062494 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 576 RedAO= T EigKep= 1.04D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.46D-07 NBFU= 572 Berny optimization. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00587 0.01301 0.01607 0.01627 0.01644 0.01720 0.02169 0.02192 0.02216 0.02223 0.02225 0.02235 0.02239 0.02244 0.02256 0.02260 0.02265 0.02266 0.02270 0.02293 0.02295 0.02316 0.02394 0.02402 0.05167 0.05775 0.06236 0.09265 0.09683 0.10135 0.10176 0.10740 0.10740 0.13813 0.15750 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16029 0.16045 0.16098 0.16196 0.19204 0.20943 0.22005 0.22070 0.22481 0.22967 0.23071 0.23933 0.24221 0.24970 0.24999 0.25078 0.25730 0.25750 0.27125 0.27924 0.28385 0.29209 0.30621 0.33095 0.34170 0.34276 0.34281 0.34289 0.34470 0.34580 0.35086 0.35110 0.35503 0.35556 0.35751 0.35756 0.35836 0.35842 0.36293 0.36872 0.38229 0.41102 0.42787 0.43026 0.43474 0.44081 0.44995 0.45076 0.46752 0.47058 0.47597 0.47694 0.48176 0.48492 0.48892 0.50390 0.55882 0.58628 -7.44870500e-08 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 R36 R37 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 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 3.42747 3.41639 3.41412 2.57616 2.68777 2.57709 2.68744 2.88107 2.88184 2.94967 2.06519 2.64812 2.63329 2.63385 2.64996 2.61889 2.04872 2.63868 2.04198 2.63469 2.04442 2.61761 2.05066 2.64395 2.04676 2.63818 2.04369 2.64134 2.04350 2.64393 2.04687 2.07097 2.05755 2.07085 2.07111 2.07097 2.05756 2.07020 2.06901 1.97517 1.97155 1.86268 2.01314 1.84233 1.77505 2.08978 2.13539 2.05781 2.18408 2.04656 2.05185 1.87147 1.88146 1.90640 1.89952 1.98502 1.91685 2.11898 2.08677 2.07744 2.12123 2.10350 2.05830 2.12129 2.09369 2.06815 2.12453 2.08508 2.07357 2.09449 2.11734 2.07136 2.09336 2.07500 2.11482 2.08919 2.07886 2.11511 2.09439 2.11670 2.07207 2.02206 2.17658 2.08451 2.17910 2.02310 2.08098 1.94461 1.84732 1.94432 1.90782 1.91028 1.90815 1.94457 1.94461 1.84761 1.90993 1.90785 1.90794 -3.13831 0.01215 -1.07739 3.13371 1.06138 -0.00398 3.13410 1.07084 -1.06766 -3.14007 -2.31296 0.80669 1.64207 -1.52146 -0.29412 2.82554 -1.45811 1.64235 0.84991 -2.33282 2.79417 -0.38856 -1.10203 0.98775 3.12117 2.87145 -1.32196 0.81146 0.88784 2.97762 -1.17215 3.12878 -0.01673 0.00817 -3.13735 -3.13441 -0.00509 -0.01437 3.11494 3.10062 -0.05979 0.00027 3.12305 -3.09751 0.04073 0.00614 -3.13881 0.00443 -3.13806 -3.13326 0.00744 -0.00572 3.13095 -3.12896 0.00771 0.00793 -3.14128 -3.12156 0.01242 -0.00706 -3.14080 3.13787 0.00413 3.13889 -0.01108 -0.00183 3.13139 -3.14040 0.00482 0.00623 -3.13174 3.13744 0.00502 0.00363 -3.12879 -3.13686 0.00143 -0.00292 3.13537 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00001 0.00000 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-0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00009 0.00006 -0.00001 -0.00004 -0.00007 -0.00010 -0.00001 0.00003 -0.00002 0.00001 -0.00005 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00000 -0.00002 0.00002 0.00000 0.00006 0.00005 0.00005 0.00003 3.42743 3.41635 3.41415 2.57615 2.68770 2.57708 2.68737 2.88093 2.88182 2.94978 2.06519 2.64812 2.63328 2.63381 2.64998 2.61889 2.04872 2.63867 2.04198 2.63466 2.04444 2.61761 2.05065 2.64393 2.04676 2.63817 2.04369 2.64134 2.04349 2.64392 2.04687 2.07098 2.05755 2.07086 2.07112 2.07098 2.05756 2.07025 2.06905 1.97512 1.97143 1.86281 2.01318 1.84238 1.77503 2.08986 2.13529 2.05784 2.18415 2.04648 2.05187 1.87133 1.88139 1.90640 1.89955 1.98505 1.91699 2.11896 2.08676 2.07746 2.12122 2.10350 2.05832 2.12127 2.09365 2.06820 2.12453 2.08507 2.07359 2.09447 2.11736 2.07135 2.09336 2.07503 2.11479 2.08918 2.07889 2.11508 2.09437 2.11671 2.07208 2.02204 2.17658 2.08454 2.17909 2.02309 2.08100 1.94464 1.84731 1.94437 1.90780 1.91025 1.90813 1.94462 1.94465 1.84759 1.90990 1.90782 1.90793 -3.13855 0.01190 -1.07721 3.13390 1.06158 -0.00392 3.13414 1.07088 -1.06764 -3.14004 -2.31277 0.80690 1.64239 -1.52113 -0.29380 2.82586 -1.45832 1.64208 0.84950 -2.33329 2.79379 -0.38900 -1.10220 0.98741 3.12099 2.87144 -1.32213 0.81145 0.88777 2.97738 -1.17223 3.12879 -0.01671 0.00816 -3.13734 -3.13442 -0.00510 -0.01437 3.11494 3.10065 -0.05980 0.00037 3.12311 -3.09752 0.04069 0.00607 -3.13891 0.00443 -3.13803 -3.13328 0.00745 -0.00577 3.13091 -3.12898 0.00770 0.00795 -3.14129 -3.12154 0.01240 -0.00706 -3.14078 3.13790 0.00418 3.13889 -0.01106 -0.00186 3.13137 -3.14044 0.00479 0.00618 -3.13177 3.13744 0.00499 0.00365 -3.12879 -3.13679 0.00148 -0.00287 3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001590 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.669774e-08 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 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8137 1.8079 1.8067 1.3632 1.4223 1.3637 1.4221 1.5246 1.525 1.5609 1.0928 1.4013 1.3935 1.3938 1.4023 1.3859 1.0841 1.3963 1.0806 1.3942 1.0819 1.3852 1.0852 1.3991 1.0831 1.3961 1.0815 1.3977 1.0814 1.3991 1.0832 1.0959 1.0888 1.0958 1.096 1.0959 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.614 118.5454 113.1687 112.9616 106.7235 115.3446 105.5579 101.7027 119.7358 122.349 117.9038 125.1387 117.2593 117.5622 107.2272 107.7995 109.2289 108.8346 113.7333 109.8271 121.4084 119.563 119.0283 121.5378 120.5216 117.9322 121.5408 119.9594 118.4961 121.7267 119.4661 118.807 120.0053 121.3147 118.68 119.9404 118.889 121.17 119.7019 119.1099 121.1867 119.9996 121.2782 118.7208 115.8556 124.7089 119.4337 124.8532 115.9149 119.2315 111.418 105.8436 111.4012 109.3099 109.451 109.3291 111.4158 111.4182 105.86 109.4311 109.3117 109.3169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 -179.8122 0.6963 -61.7302 179.5482 60.8125 -0.2282 179.5706 61.3548 -61.1727 -179.9127 -132.5231 46.2198 94.0839 -87.1732 -16.8516 161.8913 -83.5433 94.0999 48.6962 -133.6606 160.0941 -22.2627 -63.1415 56.5938 178.8299 164.5221 -75.7426 46.4934 50.8695 170.6048 -67.1591 179.2661 -0.9587 0.4679 -179.7569 -179.5884 -0.2918 -0.8236 178.473 177.6525 -3.4257 0.0158 178.9375 -177.474 2.3336 0.3521 -179.8404 0.254 -179.7974 -179.5224 0.4262 -0.3277 179.3903 -179.2764 0.4416 0.4546 -179.9819 -178.852 0.7115 -0.4046 -179.9546 179.7866 0.2365 179.8451 -0.6348 -0.1048 179.4152 -179.9314 0.276 0.3572 -179.4354 179.7621 0.2875 0.2079 -179.2667 -179.7287 0.0821 -0.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0437835226 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 0 0 0 0 0 0 330.52899999999977 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1.782125 0.000000 C16H15Cl3O2 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 0 0 0 0 0 0 330.52899999999977 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0.2768737 0.1648638 0.1203616 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= 590 589 589 590 590 MxSgAt= 36 MxSgA2= 36. 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 NBasis= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 2.88920798e-01 -1.22963202e+00 5.83749491e-01 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 31 32 33 34 35 36 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012612834 -0.008663094 0.006942863 -0.002634232 0.001628556 -0.017289911 0.014792593 -0.009130534 0.002912400 -0.009888014 0.001637403 0.005411572 0.005668562 0.007001926 0.006894529 0.000296213 0.001558198 0.004578276 0.000463812 0.000804740 0.000910628 -0.000001518 -0.000559665 0.000236924 -0.000034214 0.004048850 0.002580507 -0.000293452 -0.002695454 0.004732035 -0.001783429 -0.002113709 -0.004689634 0.003953674 0.001077450 -0.003506449 -0.001962495 0.000178053 0.004726189 -0.003365004 -0.000711216 0.004013219 0.002405936 -0.000897795 -0.006027611 0.001029010 0.003694859 -0.005428674 0.000869578 0.002670543 0.004376751 0.005826745 -0.004827291 0.001028468 -0.006422965 -0.004244691 0.001080534 -0.003266184 0.008579582 -0.008404486 0.008197987 0.002301492 -0.009068077 -0.000103141 -0.000013570 -0.000763026 0.000219360 -0.000931550 0.000510882 -0.000470916 -0.000362118 0.000223440 0.000596247 -0.000541102 -0.000361732 -0.000671625 -0.000054151 0.001031393 -0.001245793 0.000799781 -0.000062600 0.000565560 0.000479677 0.000161485 -0.000589808 0.000272285 0.000238865 0.001214455 0.000962472 0.000050295 0.001653284 0.000410547 0.001170118 -0.001317579 -0.000024882 0.000963321 0.000273721 -0.001944407 -0.000686246 -0.001954107 0.000584895 -0.000422370 -0.000039054 -0.002008332 0.000737316 0.000629628 0.001032253 0.001198806 0.017289911 0.004223986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.06469977156 -2150.06472892366 -0.000029152096 -2150.06472855273 0.000000370923 -2150.06472930091 -0.000000748179 -2150.06472931936 -0.000000018445 -2150.06472932320 -0.000000003840 -2150.06472932441 -0.000000001212 -2150.06472932444 -0.000000000028 -2150.06472932468 -0.000000000246 -2150.06472932436 0.000000000321 -2150.06472932439 -0.000000000025 -2150.06472932 11 2.143527691692e+03 -9.240481361927e+03 2.862934461848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32503.100S Sun Sep 8 00:45:17 2024 Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.008116 -0.351287 0.019185 -0.162159 -0.166758 -0.377313 1.540441 0.823914 0.145226 0.316008 -0.698000 -1.028041 0.024850 -0.555757 -0.021798 0.006796 -0.455657 -0.333309 -0.289794 -0.251136 -0.246090 0.173711 0.121099 0.126265 0.139398 0.109555 0.125353 0.119283 0.118887 0.125574 0.145098 0.157536 0.144555 0.143647 0.145103 0.157503 -0.00000 -101.56674 -101.56346 -101.56335 -19.16244 -19.16205 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17608 -9.48177 -9.47828 -9.47826 -7.24685 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23242 -1.07762 -1.07725 -0.94367 -0.87477 -0.86366 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0.20939 0.21102 0.21314 0.21579 0.21983 0.22095 0.22449 0.22903 0.23200 0.23608 0.23918 0.24086 0.24340 0.24679 0.25177 0.25355 0.25926 0.26311 0.26610 0.26835 0.27066 0.27185 0.27576 0.28073 0.28428 0.28577 0.28932 0.29376 0.29906 0.30274 0.30592 0.31136 0.31259 0.31657 0.31959 0.32475 0.32656 0.33340 0.33690 0.34335 0.35068 0.35230 0.35784 0.35854 0.36916 0.37228 0.37730 0.38471 0.38867 0.39925 0.41403 0.41874 0.43242 0.43364 0.43594 0.44375 0.46144 0.46715 0.47574 0.47827 0.48533 0.49322 0.49696 0.50197 0.50678 0.51195 0.51425 0.52175 0.52774 0.53314 0.53541 0.53805 0.54208 0.55160 0.55449 0.56227 0.57239 0.58429 0.58676 0.59262 0.59463 0.59770 0.60621 0.61083 0.61536 0.62611 0.62786 0.63297 0.63637 0.64389 0.64689 0.65087 0.65807 0.66581 0.66909 0.67268 0.67966 0.68490 0.69812 0.70038 0.70487 0.71002 0.71542 0.72035 0.72342 0.73277 0.73435 0.73817 0.74340 0.74827 0.75259 0.75400 0.76803 0.76994 0.78446 0.78754 0.79220 0.80846 0.81507 0.83385 0.83813 0.84511 0.85364 0.86140 0.86829 0.87478 0.87667 0.88434 0.88951 0.89351 0.90085 0.91233 0.91889 0.92116 0.92893 0.93590 0.94616 0.95232 0.96328 0.96929 0.97586 0.98255 0.98821 0.99102 1.00615 1.00692 1.01104 1.01179 1.02021 1.02357 1.03548 1.03933 1.04204 1.04928 1.06447 1.06637 1.07832 1.08454 1.09024 1.09731 1.10156 1.10972 1.12885 1.13903 1.14665 1.16247 1.16661 1.17550 1.18569 1.22421 1.24306 1.25422 1.26509 1.28191 1.28492 1.28703 1.29135 1.29628 1.32305 1.33507 1.34877 1.36035 1.37896 1.40833 1.41911 1.42562 1.42817 1.42953 1.45753 1.47293 1.48681 1.48845 1.49888 1.50765 1.52370 1.52994 1.53196 1.55182 1.55754 1.56915 1.57357 1.57736 1.58410 1.59116 1.60073 1.60441 1.60581 1.60706 1.61745 1.63956 1.66192 1.67585 1.68575 1.68985 1.69219 1.69475 1.69736 1.71802 1.71944 1.73814 1.74655 1.76029 1.77226 1.77994 1.78356 1.78858 1.79651 1.80524 1.82339 1.82895 1.84886 1.85182 1.86646 1.87076 1.88774 1.90415 1.90469 1.92135 1.92993 1.93814 1.95145 1.96767 1.97909 1.99146 2.00326 2.00817 2.02226 2.02795 2.03684 2.05784 2.06518 2.07348 2.07974 2.08521 2.08948 2.10337 2.10678 2.10871 2.11600 2.14266 2.15629 2.18821 2.20251 2.21134 2.21767 2.27468 2.28922 2.30601 2.30984 2.32393 2.32953 2.33142 2.34707 2.35631 2.38660 2.39195 2.39791 2.41268 2.42248 2.42647 2.43048 2.43715 2.45313 2.46152 2.47158 2.47594 2.50008 2.50977 2.51212 2.54055 2.54492 2.55187 2.58039 2.58935 2.61550 2.62470 2.63430 2.65325 2.66027 2.68791 2.69688 2.70303 2.71047 2.72645 2.72877 2.73955 2.74572 2.76708 2.79156 2.79395 2.80674 2.81047 2.81288 2.81902 2.82255 2.83163 2.84061 2.85307 2.86490 2.87343 2.88511 2.92195 2.94534 2.94660 2.95386 2.95941 2.97492 2.99128 3.04319 3.04445 3.04942 3.06255 3.07316 3.09189 3.10297 3.10779 3.11636 3.11958 3.12888 3.19551 3.21398 3.23565 3.24121 3.24263 3.33245 3.33616 3.38025 3.40038 3.40694 3.46690 3.47434 3.51313 3.52427 3.59865 3.61298 3.63107 3.63471 3.72465 3.72859 3.76521 3.76598 3.82650 3.82814 3.85069 4.00177 4.00852 4.08471 4.08669 4.15090 4.15246 4.17330 4.17577 4.20407 4.21064 4.32158 4.36177 4.85437 4.85671 5.01985 5.02102 5.38788 5.39046 5.78069 5.78253 9.80776 9.82820 9.90197 23.47141 23.62223 23.63949 23.83855 23.90119 23.90159 23.95237 23.95891 23.96820 23.98126 24.06029 24.06890 24.10854 24.11390 24.18750 24.19109 25.93017 25.95780 26.03617 26.08530 26.13403 26.14671 26.61086 26.64999 26.88004 49.95487 49.95675 215.80825 215.83508 215.93391 1-A. Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026497 -0.257261 0.007774 -0.175449 -0.177047 -0.028066 1.363397 0.928169 -0.018191 0.380999 -0.759660 -0.894666 -0.107331 -0.601219 -0.069984 -0.069181 -0.374924 -0.280480 -0.400640 -0.246791 -0.244586 0.159347 0.120797 0.128562 0.131968 0.111340 0.127809 0.119683 0.119682 0.127994 0.146265 0.159469 0.146567 0.145326 0.147469 0.159356 -0.00000 2.14653094e-01 -1.33948830e+00 6.18456384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5456 -3.4046 1.5720 3.7895 -133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550 4.9928 -7.0495 2.0567 1.3304 3.2837 -11.1550 36.6842 -33.0060 1.1059 -18.2747 -62.0209 62.5509 0.5624 -2.2841 24.8408 7.1701 -6660.5067 -3691.8182 -1015.0834 -35.4520 95.4280 86.9561 -78.8748 -8.4949 1.9536 -1545.7199 -1296.9647 -797.6587 -199.8334 -17.3577 -16.0436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2150.0647293 3.239E-9 1.047E-5 3.7376376,-6.2635215,2.5258839,-1.2094618,-2.4831858,-7.7520355 C01[X(C16H15Cl3O2)] 0.2452958 1.2920402 -0.7023213 0.000013155 0.000000801 -0.000016114 -0.000017557 -0.000008249 0.000018196 -0.000000385 -0.000014433 -0.000000773 -0.000009403 0.000002433 -0.000019231 0.000011218 0.000001028 -0.000016907 -0.000023789 0.000061627 0.000015025 0.000021277 -0.000029303 0.000005819 0.000004444 -0.000003253 -0.000028954 0.000000353 0.000001576 -0.000010757 -0.000006132 0.000006250 0.000001899 -0.000004098 0.000007614 0.000010312 -0.000003498 -0.000000428 -0.000003212 -0.000003368 0.000003628 0.000010471 -0.000001535 0.000000564 -0.000002041 -0.000002118 -0.000004091 0.000005357 0.000007632 -0.000008604 -0.000003000 0.000004054 0.000004745 -0.000001312 0.000015370 -0.000002836 0.000007728 -0.000011306 -0.000005772 -0.000002895 0.000002970 -0.000009691 0.000019275 -0.000010758 -0.000002001 0.000021566 0.000002846 -0.000008184 0.000001318 0.000002817 0.000002298 -0.000002852 -0.000001775 0.000003010 0.000003507 0.000011947 -0.000006675 -0.000000072 -0.000001441 0.000001096 -0.000003720 0.000000482 0.000002352 -0.000001737 0.000000630 0.000001576 0.000003742 -0.000002326 -0.000001227 0.000003507 -0.000000613 0.000000171 -0.000001264 -0.000001217 -0.000000296 -0.000004175 0.000003186 -0.000002220 0.000000001 -0.000003146 0.000003916 -0.000001981 0.000004486 0.000000700 -0.000003084 0.000001155 0.000002770 -0.000003034 -0.000003556 -0.000000892 -0.000000606 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.468,-3.0266,.7011;-.3498,-1.979,-1.7793;1.4319,-3.0145,.3171;-4.6877,2.4797,.006;4.8101,2.3403,.3428;-.005,-.692,.711;-1.2407,.168,.4706;1.3024,.0673,.5119;-.0842,-2.0824,.006;-2.2905,.1512,1.3987;1.9302,.2758,-.7149;-1.3635,1.0035,-.6379;1.8924,.6394,1.6481;-3.423,.9303,1.2223;3.1039,1.0253,-.8167;-2.4979,1.7893,-.8368;3.0522,1.3922,1.5659;-3.538,1.7527,.0962;3.6706,1.5913,.3267;-4.8677,3.3327,-1.1178;5.4896,2.5701,-.8851;-.0207,-.9772,1.7659;-2.2214,-.4861,2.273;1.5263,-.1574,-1.6187;-.5622,1.0611,-1.3624;1.4309,.4944,2.6195;-4.232,.9186,1.9423;3.5605,1.1517,-1.7889;-2.5519,2.4234,-1.711;3.5021,1.8302,2.4485;-4.0969,4.1107,-1.1573;-5.8428,3.7984,-.9843;-4.862,2.7654,-2.0554;4.8574,3.1131,-1.5969;5.8253,1.6305,-1.3387;6.3567,3.1796,-.6359; Gaussian 16 GINC-FUENTE ALCAMI Optimization Methoxychlor CONF4 gas EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.468,-3.0266,.7011;-.3498,-1.979,-1.7793;1.4319,-3.0145,.3171;-4.6877,2.4797,.006;4.8101,2.3403,.3428;-.005,-.692,.711;-1.2407,.168,.4706;1.3024,.0673,.5119;-.0842,-2.0824,.006;-2.2905,.1512,1.3987;1.9302,.2758,-.7149;-1.3635,1.0035,-.6379;1.8924,.6394,1.6481;-3.423,.9303,1.2223;3.1039,1.0253,-.8167;-2.4979,1.7893,-.8368;3.0522,1.3922,1.5659;-3.538,1.7527,.0962;3.6706,1.5913,.3267;-4.8678,3.3327,-1.1178;5.4896,2.5701,-.8851;-.0207,-.9772,1.7659;-2.2214,-.4861,2.273;1.5263,-.1574,-1.6187;-.5622,1.0611,-1.3624;1.4309,.4944,2.6195;-4.232,.9186,1.9423;3.5605,1.1517,-1.7889;-2.5519,2.4234,-1.711;3.5021,1.8302,2.4485;-4.0969,4.1107,-1.1573;-5.8428,3.7984,-.9843;-4.862,2.7654,-2.0554;4.8574,3.1131,-1.5969;5.8253,1.6305,-1.3387;6.3567,3.1796,-.6359; Optimization Methoxychlor CONF4 gas 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 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 R36 R37 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 9 9 9 18 20 19 21 7 8 9 22 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 1.8137 1.8079 1.8067 1.3632 1.4223 1.3637 1.4221 1.5246 1.525 1.5609 1.0928 1.4013 1.3935 1.3938 1.4023 1.3859 1.0841 1.3963 1.0806 1.3942 1.0819 1.3852 1.0852 1.3991 1.0831 1.3961 1.0815 1.3977 1.0814 1.3991 1.0832 1.0959 1.0888 1.0958 1.096 1.0959 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 19 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 4 4 4 31 31 32 5 5 5 34 34 35 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 9 22 9 22 22 10 12 12 11 13 13 2 3 6 3 6 6 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 31 32 33 32 33 33 34 35 36 35 36 36 118.614 118.5454 113.1687 112.9616 106.7235 115.3446 105.5579 101.7027 119.7358 122.349 117.9038 125.1387 117.2593 117.5622 107.2272 107.7995 109.2289 108.8346 113.7333 109.8271 121.4084 119.563 119.0283 121.5378 120.5216 117.9322 121.5408 119.9594 118.4961 121.7267 119.4661 118.807 120.0053 121.3147 118.68 119.9404 118.889 121.17 119.7019 119.1099 121.1867 119.9996 121.2782 118.7208 115.8556 124.7089 119.4337 124.8532 115.9149 119.2315 111.418 105.8436 111.4012 109.3099 109.451 109.3291 111.4158 111.4182 105.86 109.4311 109.3117 109.3169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 18 18 18 21 21 19 19 19 8 8 9 9 22 22 7 7 9 9 22 22 7 7 7 8 8 8 22 22 22 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 14 16 31 32 33 15 17 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -179.8122 0.6963 -61.7302 179.5482 60.8125 -0.2282 179.5706 61.3548 -61.1727 -179.9127 -132.5231 46.2198 94.0839 -87.1732 -16.8516 161.8913 -83.5433 94.0999 48.6962 -133.6606 160.0941 -22.2627 -63.1415 56.5938 178.8299 164.5221 -75.7426 46.4934 50.8695 170.6048 -67.1591 179.2661 -0.9587 0.4679 -179.7569 -179.5884 -0.2918 -0.8236 178.473 177.6525 -3.4257 0.0158 178.9375 -177.474 2.3336 0.3521 -179.8404 0.254 -179.7974 -179.5224 0.4262 -0.3277 179.3903 -179.2764 0.4416 0.4546 -179.9819 -178.852 0.7115 -0.4046 -179.9546 179.7866 0.2365 179.8451 -0.6348 -0.1048 179.4152 -179.9314 0.276 0.3572 -179.4354 179.7621 0.2875 0.2079 -179.2667 -179.7287 0.0821 -0.1672 179.6436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00160 0.00380 0.00383 0.00490 0.01181 0.01357 0.01376 0.01490 0.01559 0.01737 0.01754 0.01842 0.01847 0.02001 0.02044 0.02138 0.02189 0.02382 0.02403 0.02692 0.02708 0.02794 0.02808 0.03076 0.03102 0.05092 0.05376 0.06159 0.07639 0.08035 0.08683 0.08685 0.08708 0.08709 0.11042 0.11047 0.11633 0.11721 0.12038 0.12120 0.12734 0.12854 0.12990 0.13010 0.15922 0.16136 0.17015 0.17510 0.17673 0.18154 0.18476 0.18483 0.18618 0.18699 0.18878 0.19190 0.19333 0.19630 0.19820 0.21618 0.21860 0.22968 0.24348 0.26619 0.27527 0.28065 0.29114 0.30375 0.31733 0.32206 0.32382 0.32401 0.32552 0.33385 0.33484 0.33617 0.34208 0.34247 0.35076 0.35366 0.35630 0.35707 0.35867 0.36129 0.36170 0.36761 0.36924 0.37135 0.38795 0.39636 0.40593 0.41287 0.41529 0.45354 0.45507 0.46074 0.46748 0.47628 0.49647 0.50020 0.53668 0.53769 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00063103 0.00000022 0.00000013 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 R36 R37 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 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 3.42747 3.41639 3.41412 2.57616 2.68777 2.57709 2.68744 2.88107 2.88184 2.94967 2.06519 2.64812 2.63329 2.63385 2.64996 2.61889 2.04872 2.63868 2.04198 2.63469 2.04442 2.61761 2.05066 2.64395 2.04676 2.63818 2.04369 2.64134 2.04350 2.64393 2.04687 2.07097 2.05755 2.07085 2.07111 2.07097 2.05756 2.07020 2.06901 1.97517 1.97155 1.86268 2.01314 1.84233 1.77505 2.08978 2.13539 2.05781 2.18408 2.04656 2.05185 1.87147 1.88146 1.90640 1.89952 1.98502 1.91685 2.11898 2.08677 2.07744 2.12123 2.10350 2.05830 2.12129 2.09369 2.06815 2.12453 2.08508 2.07357 2.09449 2.11734 2.07136 2.09336 2.07500 2.11482 2.08919 2.07886 2.11511 2.09439 2.11670 2.07207 2.02206 2.17658 2.08451 2.17910 2.02310 2.08098 1.94461 1.84732 1.94432 1.90782 1.91028 1.90815 1.94457 1.94461 1.84761 1.90993 1.90785 1.90794 -3.13831 0.01215 -1.07739 3.13371 1.06138 -0.00398 3.13410 1.07084 -1.06766 -3.14007 -2.31296 0.80669 1.64207 -1.52146 -0.29412 2.82554 -1.45811 1.64235 0.84991 -2.33282 2.79417 -0.38856 -1.10203 0.98775 3.12117 2.87145 -1.32196 0.81146 0.88784 2.97762 -1.17215 3.12878 -0.01673 0.00817 -3.13735 -3.13441 -0.00509 -0.01437 3.11494 3.10062 -0.05979 0.00027 3.12305 -3.09751 0.04073 0.00614 -3.13881 0.00443 -3.13806 -3.13326 0.00744 -0.00572 3.13095 -3.12896 0.00771 0.00793 -3.14128 -3.12156 0.01242 -0.00706 -3.14080 3.13787 0.00413 3.13889 -0.01108 -0.00183 3.13139 -3.14040 0.00482 0.00623 -3.13174 3.13744 0.00502 0.00363 -3.12879 -3.13686 0.00143 -0.00292 3.13537 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 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 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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0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00008 0.00009 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00000 0.00004 -0.00000 -0.00003 0.00003 0.00003 -0.00001 0.00006 -0.00001 -0.00003 -0.00005 0.00005 0.00005 -0.00000 -0.00004 -0.00003 -0.00003 -0.00101 -0.00109 0.00085 0.00084 0.00087 0.00019 0.00017 -0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00015 0.00014 0.00017 0.00016 -0.00042 -0.00055 -0.00063 -0.00076 -0.00063 -0.00077 -0.00036 -0.00049 -0.00035 -0.00017 -0.00030 -0.00016 -0.00023 -0.00036 -0.00022 -0.00000 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00012 0.00011 0.00002 -0.00000 -0.00010 -0.00012 -0.00001 0.00005 -0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00003 0.00005 -0.00005 0.00002 -0.00011 -0.00003 -0.00006 -0.00004 -0.00008 -0.00006 0.00004 -0.00004 0.00006 -0.00002 0.00008 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0.00016 -0.00042 -0.00055 -0.00063 -0.00076 -0.00063 -0.00077 -0.00036 -0.00049 -0.00035 -0.00017 -0.00030 -0.00016 -0.00023 -0.00036 -0.00022 -0.00000 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00012 0.00011 0.00002 -0.00000 -0.00010 -0.00012 -0.00001 0.00005 -0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00003 0.00005 -0.00005 0.00002 -0.00011 -0.00003 -0.00006 -0.00004 -0.00008 -0.00006 0.00004 -0.00004 0.00006 -0.00002 0.00008 0.00006 0.00006 0.00005 3.42743 3.41632 3.41415 2.57618 2.68769 2.57711 2.68736 2.88088 2.88181 2.94980 2.06519 2.64810 2.63330 2.63379 2.64998 2.61889 2.04872 2.63868 2.04198 2.63465 2.04444 2.61760 2.05065 2.64392 2.04675 2.63815 2.04368 2.64134 2.04349 2.64393 2.04687 2.07097 2.05755 2.07086 2.07111 2.07097 2.05756 2.07026 2.06906 1.97509 1.97143 1.86286 2.01319 1.84239 1.77500 2.08991 2.13523 2.05785 2.18413 2.04648 2.05188 1.87136 1.88140 1.90638 1.89954 1.98507 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-0.00285 3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.002258 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.733809e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2083.9978841394 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434050768 0.000000 2.915526 0.000000 2.925249 2.939628 0.000000 6.416338 6.471806 8.229948 0.000000 8.267237 7.055783 6.331400 9.504767 0.000000 2.755144 2.824240 2.759255 5.699514 5.702274 0.000000 3.210957 3.234931 4.158639 4.176308 6.430233 1.524596 0.000000 4.157351 3.488032 3.090613 6.477443 4.183168 1.525003 2.545493 0.000000 1.813737 1.807876 1.806675 6.481126 6.605170 1.560896 2.572456 2.607666 0.000000 3.355819 4.289883 5.004735 3.620505 7.505054 2.531299 1.401325 3.701725 3.434558 0.000000 4.945610 3.378636 3.484113 7.012399 3.697956 2.591320 3.387022 1.393773 3.184135 4.722014 0.000000 4.248022 3.350452 4.987006 3.693759 6.392363 2.557282 1.393477 3.050518 3.402058 2.394407 3.374052 0.000000 5.062477 4.861096 3.915895 7.027145 3.620798 2.500206 3.380133 1.402299 3.743215 4.218673 2.391187 3.994906 0.000000 4.444222 5.188240 6.320634 2.340845 8.399073 3.817839 2.430729 4.855805 4.658679 1.385859 5.730424 2.776118 5.340286 0.000000 6.294812 4.677651 4.516752 7.968753 2.446388 3.866332 4.611728 2.434803 4.527585 5.896770 1.396330 4.471061 2.773506 6.838604 0.000000 5.159346 4.438751 6.312737 2.445827 7.423040 3.842766 2.432737 4.384805 4.639634 2.779111 4.681211 1.394216 5.174110 2.415205 5.653688 0.000000 6.380155 5.841978 4.858360 7.970065 2.342015 3.797574 4.596506 2.434770 4.933905 5.487518 2.776240 4.950387 1.385182 6.500690 2.411263 6.060853 0.000000 5.243340 5.254280 6.890175 1.363245 8.372414 4.340132 2.815854 5.142316 5.161869 2.411932 5.721975 2.414263 5.756496 1.399116 6.743732 1.397737 6.761743 0.000000 6.918858 5.774572 5.121029 8.411451 1.363740 4.344096 5.115413 2.822226 5.262846 6.225554 2.417559 5.159269 2.411269 7.180308 1.396065 6.280348 1.399107 7.214091 0.000000 7.436925 7.004512 9.057091 1.422304 9.837614 6.571843 5.068900 7.168673 7.312223 4.805921 7.464542 4.234991 7.784843 3.651707 8.304326 2.842059 8.584490 2.395525 8.833001 0.000000 9.069105 7.456055 7.006996 10.216682 1.422132 6.586376 7.273667 5.074290 7.314912 8.461561 4.238216 7.034304 4.804747 9.304010 2.843023 8.025765 3.651871 9.117593 2.394946 10.388043 0.000000 2.725586 3.698624 2.891276 6.068611 6.030502 1.092849 2.116033 2.100942 2.079113 2.561276 3.395596 3.391755 2.507341 3.938202 4.521348 4.534677 3.885412 4.755142 4.721574 7.098200 7.069255 0.000000 3.081010 4.706608 4.854313 4.474166 7.820192 2.719285 2.153644 3.978051 3.500691 1.084138 5.171427 3.380504 4.310437 2.134027 6.339488 3.863200 5.642553 3.388810 6.543559 5.751888 8.875454 2.311126 0.000000 4.751841 2.619852 3.452400 6.943171 4.568326 2.838687 3.482436 2.154063 2.989834 4.875228 1.080569 3.265087 3.382496 5.809445 2.128596 4.538194 3.856365 5.677751 3.382428 7.301742 4.866789 3.810564 5.412790 0.000000 4.667803 3.075882 4.838123 4.572164 5.779745 2.771797 2.148932 2.824427 3.461618 3.382103 2.692222 1.081863 3.907192 3.857698 3.706653 2.133900 4.663522 3.385490 4.588088 4.874190 6.255363 3.772765 4.285187 2.431510 0.000000 4.947857 5.351409 4.196788 6.943273 4.473255 2.666820 3.444139 2.154325 3.970616 3.931553 3.378714 4.321855 1.085163 5.069706 3.858589 5.390531 2.131882 5.713184 3.387662 7.854713 5.750208 2.236320 3.797392 4.289126 4.488793 0.000000 4.974476 6.108822 7.084525 2.528600 9.291899 4.688080 3.417214 5.779376 5.473559 2.157310 6.741464 3.859101 6.137821 1.083099 7.838331 3.389428 7.309310 2.141294 8.094036 3.949184 10.258302 4.621757 2.474969 6.855425 4.940547 5.719022 0.000000 6.996023 5.009135 5.130585 8.545037 2.742019 4.728787 5.396718 3.401214 5.192773 6.737646 2.139724 5.058924 3.854662 7.608205 1.081474 6.165801 3.401620 7.369120 2.163671 8.731679 2.559379 5.476582 7.253345 2.424995 4.145661 4.939796 8.642880 0.000000 6.057751 4.922920 7.039500 2.740932 7.643567 4.696673 3.400811 5.034730 5.416666 3.860236 5.068933 2.140122 5.849649 3.404743 5.894298 1.081372 6.573253 2.165272 6.600311 2.557670 8.085199 5.482660 4.944367 4.827113 2.436480 6.191713 4.293435 6.243785 0.000000 7.165502 6.871763 5.683258 8.570928 2.530787 4.656253 5.400925 3.420092 5.842614 6.121770 3.859329 5.820962 2.156368 7.090130 3.386451 6.840664 1.083158 7.423147 2.141776 9.221220 3.951049 4.556022 6.176912 4.939305 5.624331 2.470579 7.804128 4.291787 7.369175 0.000000 7.829825 7.177155 9.138336 2.088626 9.204291 6.580286 5.133494 6.948958 7.470573 5.047153 7.157403 4.170834 7.469406 4.028819 7.841370 2.836979 8.118851 2.728359 8.299590 1.095910 9.713372 7.144688 6.034491 7.074589 4.672916 7.609112 4.451394 8.233479 2.353800 8.714800 0.000000 8.280165 8.011467 10.051401 2.013466 10.833828 7.557665 6.039554 8.198455 8.290153 5.621380 8.538257 5.291111 8.760296 4.353263 9.368146 3.904735 9.561122 3.265693 9.853670 1.088811 11.399288 8.016669 6.487085 8.387787 5.959946 8.764202 4.410535 9.801777 3.639883 10.148216 1.782044 0.000000 7.257109 6.553303 8.868444 2.088374 9.974072 6.572475 5.122604 7.202182 7.111852 5.037604 7.357303 4.165741 7.991143 4.022663 8.247333 2.833217 8.811058 2.721784 8.936357 1.095847 10.419466 7.214396 6.023328 7.038775 4.676923 8.161698 4.448470 8.579863 2.360558 9.545625 1.789340 1.782204 0.000000 9.109784 7.285437 7.276297 9.699452 2.088506 6.591540 7.080646 5.134359 7.347263 8.296945 4.170941 6.638542 5.043908 9.015360 2.835884 7.512045 4.027841 8.671853 2.724856 9.739427 1.095984 7.199575 8.833975 4.668302 5.799799 6.031335 9.997970 2.359251 7.442235 4.455084 9.020432 10.739649 9.736473 0.000000 8.890600 7.166238 6.604540 10.632593 2.088478 6.602123 7.439175 5.130752 7.107517 8.691841 4.170878 7.250073 5.037000 9.621798 2.836325 8.339824 4.022854 9.473432 2.723606 10.829922 1.095909 7.114326 9.070444 4.664421 6.412866 6.022381 10.602892 2.358281 8.422888 4.447412 10.229073 11.873091 10.771297 1.789230 0.000000 10.076307 8.537938 7.970511 11.085168 2.013534 7.568060 8.247167 6.045648 8.341881 9.385401 5.294596 8.021093 5.621390 10.205594 3.905723 8.965363 4.354594 10.023900 3.265709 11.235857 1.088816 7.982377 9.771512 5.952738 7.272374 6.486300 11.130170 3.641597 9.005097 4.413942 10.507955 12.220205 11.315806 1.782129 1.782125 0.000000 C16H15Cl3O2 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4297,3.1491,-.4897;-.3619,1.9214,1.9296;1.4643,3.0616,-.0721;-4.7485,-2.3345,-.1986;4.754,-2.3376,-.41;-.0053,.7953,-.6358;-1.2581,-.0572,-.4677;1.2867,.002,-.4713;-.0709,2.1374,.1584;-2.295,.0388,-1.4054;1.8947,-.2976,.7466;-1.4093,-.9616,.5816;1.8822,-.5042,-1.6356;-3.4424,-.7306,-1.2946;3.0544,-1.0724,.813;-2.559,-1.739,.7144;3.0283,-1.2808,-1.5891;-3.5859,-1.6231,-.2267;3.6268,-1.5716,-.3584;-4.9574,-3.2563,.8642;5.4133,-2.6593,.8083;-.0022,1.1494,-1.6697;-2.2038,.7309,-2.2348;1.486,.0822,1.672;-.6187,-1.0806,1.3105;1.4361,-.2877,-2.6009;-4.2415,-.6576,-2.022;3.4959,-1.2703,1.7802;-2.635,-2.4282,1.5442;3.4826,-1.6675,-2.4932;-4.2001,-4.0485,.8616;-5.9382,-3.6953,.6884;-4.9548,-2.7521,1.8371;4.7628,-3.237,1.4749;5.7583,-1.7576,1.3269;6.2734,-3.2661,.5299; 0.2768737 0.1648638 0.1203616 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 NBasis= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472932435 -2150.06472932449 -0.000000000135 -2150.06472932 2 2.143527691810e+03 -9.240481362743e+03 2.862934462547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.30% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 2.91D+02 5.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 6.09D+01 9.78D-01. 108 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 6.36D-01 7.67D-02. 108 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 2.63D-03 5.03D-03. 108 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 9.94D-06 3.11D-04. 101 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.66D-08 1.37D-05. 49 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.37D-11 5.08D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 4.17D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 693 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.874 -1.435 220.267 7.986 -15.811 203.013 401.637 -7.045 316.332 19.398 -33.636 367.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29112.900S Sun Sep 8 01:46:38 2024 -101.56674 -101.56346 -101.56335 -19.16244 -19.16205 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17608 -9.48177 -9.47828 -9.47826 -7.24685 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23242 -1.07762 -1.07725 -0.94367 -0.87477 -0.86366 -0.83674 -0.83354 -0.80798 -0.76726 -0.76310 -0.75826 -0.73667 -0.70512 -0.68987 -0.63279 -0.62308 -0.61263 -0.60067 -0.57818 -0.54745 -0.54376 -0.51533 -0.50221 -0.49901 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45136 -0.44161 -0.43534 -0.43312 -0.42499 -0.41330 -0.39664 -0.38866 -0.38740 -0.37457 -0.37148 -0.36608 -0.35227 -0.34883 -0.34092 -0.33758 -0.33494 -0.33069 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22453 -0.04889 -0.02747 -0.02167 -0.01553 -0.01206 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02851 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07708 0.08148 0.08708 0.09003 0.09239 0.09539 0.09832 0.10039 0.10609 0.11007 0.11297 0.11821 0.11862 0.12196 0.12462 0.13194 0.13331 0.13411 0.13781 0.14108 0.14340 0.14504 0.14603 0.14997 0.15349 0.15605 0.15810 0.15905 0.16218 0.16841 0.17160 0.17360 0.17609 0.18091 0.18754 0.18800 0.19415 0.19513 0.19752 0.20063 0.20150 0.20391 0.20939 0.21102 0.21314 0.21579 0.21983 0.22095 0.22449 0.22903 0.23200 0.23608 0.23918 0.24086 0.24340 0.24679 0.25177 0.25355 0.25926 0.26311 0.26610 0.26835 0.27066 0.27185 0.27576 0.28073 0.28428 0.28577 0.28932 0.29376 0.29906 0.30274 0.30592 0.31136 0.31259 0.31657 0.31959 0.32475 0.32656 0.33340 0.33690 0.34335 0.35068 0.35230 0.35784 0.35854 0.36916 0.37228 0.37730 0.38471 0.38867 0.39925 0.41403 0.41874 0.43242 0.43364 0.43594 0.44375 0.46144 0.46715 0.47574 0.47827 0.48533 0.49322 0.49696 0.50197 0.50678 0.51195 0.51425 0.52175 0.52774 0.53314 0.53541 0.53805 0.54208 0.55160 0.55449 0.56227 0.57239 0.58429 0.58676 0.59262 0.59463 0.59770 0.60621 0.61083 0.61536 0.62611 0.62786 0.63297 0.63637 0.64389 0.64689 0.65087 0.65807 0.66581 0.66909 0.67268 0.67966 0.68490 0.69812 0.70038 0.70487 0.71002 0.71542 0.72035 0.72342 0.73277 0.73435 0.73817 0.74340 0.74827 0.75259 0.75400 0.76803 0.76994 0.78446 0.78754 0.79220 0.80846 0.81507 0.83385 0.83813 0.84511 0.85364 0.86140 0.86829 0.87478 0.87667 0.88434 0.88951 0.89351 0.90085 0.91233 0.91889 0.92116 0.92893 0.93590 0.94616 0.95232 0.96328 0.96929 0.97586 0.98255 0.98821 0.99102 1.00615 1.00692 1.01104 1.01179 1.02021 1.02357 1.03548 1.03933 1.04204 1.04928 1.06447 1.06637 1.07832 1.08454 1.09024 1.09731 1.10156 1.10972 1.12885 1.13903 1.14665 1.16247 1.16661 1.17550 1.18569 1.22421 1.24306 1.25422 1.26509 1.28191 1.28492 1.28703 1.29135 1.29628 1.32305 1.33507 1.34877 1.36035 1.37896 1.40833 1.41911 1.42562 1.42817 1.42953 1.45753 1.47293 1.48681 1.48845 1.49888 1.50765 1.52370 1.52994 1.53196 1.55182 1.55754 1.56915 1.57357 1.57736 1.58410 1.59116 1.60073 1.60441 1.60581 1.60706 1.61745 1.63956 1.66192 1.67585 1.68575 1.68985 1.69219 1.69475 1.69736 1.71802 1.71944 1.73814 1.74655 1.76029 1.77226 1.77994 1.78356 1.78858 1.79651 1.80524 1.82339 1.82895 1.84886 1.85182 1.86646 1.87076 1.88774 1.90415 1.90469 1.92135 1.92993 1.93814 1.95145 1.96767 1.97909 1.99146 2.00326 2.00817 2.02226 2.02795 2.03684 2.05784 2.06518 2.07348 2.07974 2.08521 2.08948 2.10337 2.10678 2.10871 2.11600 2.14266 2.15629 2.18821 2.20251 2.21134 2.21767 2.27468 2.28922 2.30601 2.30984 2.32393 2.32953 2.33142 2.34707 2.35631 2.38660 2.39195 2.39791 2.41268 2.42248 2.42647 2.43048 2.43715 2.45313 2.46152 2.47158 2.47594 2.50008 2.50977 2.51212 2.54055 2.54492 2.55187 2.58039 2.58935 2.61550 2.62470 2.63430 2.65325 2.66027 2.68791 2.69688 2.70303 2.71047 2.72645 2.72877 2.73955 2.74572 2.76708 2.79156 2.79395 2.80674 2.81047 2.81288 2.81902 2.82255 2.83163 2.84061 2.85307 2.86490 2.87343 2.88511 2.92195 2.94534 2.94660 2.95386 2.95941 2.97492 2.99128 3.04319 3.04445 3.04942 3.06255 3.07316 3.09189 3.10297 3.10779 3.11636 3.11958 3.12888 3.19551 3.21398 3.23565 3.24121 3.24263 3.33245 3.33616 3.38025 3.40038 3.40694 3.46690 3.47434 3.51313 3.52427 3.59865 3.61298 3.63107 3.63471 3.72465 3.72859 3.76521 3.76598 3.82650 3.82814 3.85069 4.00177 4.00852 4.08471 4.08669 4.15090 4.15246 4.17330 4.17577 4.20407 4.21064 4.32158 4.36177 4.85437 4.85671 5.01985 5.02102 5.38788 5.39046 5.78069 5.78253 9.80776 9.82820 9.90197 23.47141 23.62223 23.63949 23.83855 23.90119 23.90159 23.95237 23.95891 23.96820 23.98126 24.06029 24.06890 24.10854 24.11390 24.18750 24.19109 25.93017 25.95780 26.03617 26.08530 26.13403 26.14671 26.61086 26.64999 26.88004 49.95487 49.95675 215.80825 215.83508 215.93391 1-A. Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026497 -0.257261 0.007774 -0.175449 -0.177047 -0.028066 1.363397 0.928169 -0.018191 0.380999 -0.759660 -0.894666 -0.107331 -0.601219 -0.069984 -0.069181 -0.374924 -0.280480 -0.400640 -0.246791 -0.244586 0.159347 0.120797 0.128562 0.131968 0.111340 0.127809 0.119683 0.119682 0.127994 0.146265 0.159469 0.146567 0.145326 0.147469 0.159356 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O C C C C C C C C C C C C C C C C -0.026497 -0.257261 0.007774 -0.175449 -0.177047 0.131281 1.363397 0.928169 -0.018191 0.501796 -0.631099 -0.762698 0.004009 -0.473409 0.049699 0.050501 -0.246930 -0.280480 -0.400640 0.205509 0.207566 -0.00000 2.14653122e-01 -1.33948827e+00 6.18456274e-01 2.92874184e+02 -1.43510452e+00 2.20266877e+02 7.98578307e+00 -1.58113369e+01 2.03013035e+02 0.0009 0.0020 0.0028 1.0140 2.0527 3.8762 22.2171 32.9139 43.6877 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2127 32.9125 43.6864 48.8739 62.7692 92.5069 97.7900 108.4147 158.4318 169.1751 184.3175 193.6927 208.4792 218.2515 257.0929 263.3130 270.1262 294.6298 304.2101 319.9523 349.3835 358.1219 400.8479 426.1140 427.2796 463.1146 478.8221 530.1165 535.6902 564.0536 585.3675 620.6368 650.1258 666.3792 707.5747 725.3488 735.2201 764.9863 803.5458 810.3314 818.8444 822.1522 837.0908 848.2540 861.7293 906.6996 949.2345 960.9083 973.6431 975.3863 1001.5051 1029.0666 1029.5088 1058.9874 1060.4022 1145.7775 1151.7435 1171.1466 1171.2894 1196.5732 1204.5253 1205.5390 1209.2384 1218.6077 1219.4660 1273.8403 1282.3358 1284.3131 1319.8081 1338.4322 1342.3283 1367.6056 1385.7065 1454.4676 1458.2808 1477.5573 1477.7153 1496.5619 1496.5707 1505.5871 1505.8737 1543.1015 1546.6117 1615.2376 1616.3673 1651.7369 1654.8904 2998.0591 2998.7510 3057.0770 3057.7793 3058.0519 3130.7455 3130.8383 3158.6369 3169.7857 3192.4272 3193.0009 3194.2457 3197.9964 3209.4459 3216.9608 4.9194 4.8064 4.2040 5.2707 7.1886 4.1773 4.0911 5.5179 4.5605 4.5141 6.5400 8.8563 6.5911 10.5295 1.3115 1.3055 3.2991 23.9099 6.9713 3.7759 5.8345 6.7839 10.1371 3.0413 2.9942 4.9207 4.4356 2.8791 2.9333 4.4054 3.6900 6.1888 7.0301 6.6097 5.6158 6.2359 4.4715 4.2195 4.4576 3.5918 1.5262 1.2841 2.0751 1.8674 3.7921 4.0182 1.5053 1.4121 1.3613 1.3469 4.9249 2.8654 2.8029 6.4614 6.0197 1.3824 1.3571 1.2747 1.2749 2.7679 1.3877 1.4154 1.5595 1.4968 1.3930 2.6338 3.1134 3.1859 2.5096 1.9270 1.6436 1.8087 1.5630 2.7039 2.4216 1.1805 1.1771 1.0438 1.0438 1.0620 1.0593 2.3637 2.3999 6.1259 6.3737 5.6561 5.7031 1.0348 1.0347 1.1062 1.0837 1.1062 1.0992 1.0993 1.0891 1.0887 1.0933 1.0903 1.0909 1.0880 1.0933 1.0925 0.0014 0.0031 0.0047 0.0074 0.0167 0.0211 0.0231 0.0382 0.0674 0.0761 0.1309 0.1958 0.1688 0.2955 0.0511 0.0533 0.1418 1.2229 0.3801 0.2277 0.4196 0.5126 0.9597 0.3254 0.3221 0.6218 0.5992 0.4767 0.4959 0.8258 0.7450 1.4045 1.7507 1.7293 1.6566 1.9331 1.4241 1.4549 1.6958 1.3896 0.6029 0.5114 0.8567 0.7917 1.6591 1.9463 0.7991 0.7682 0.7603 0.7550 2.9104 1.7878 1.7503 4.2693 3.9881 1.0693 1.0606 1.0301 1.0305 2.3349 1.1863 1.2120 1.3436 1.3096 1.2205 2.5180 3.0164 3.0961 2.5756 2.0338 1.7449 1.9932 1.7683 3.3702 3.0341 1.5184 1.5144 1.3774 1.3774 1.4184 1.4153 3.3161 3.3822 9.4166 9.8112 9.0918 9.2024 5.4799 5.4821 6.0912 5.9701 6.0952 6.3479 6.3487 6.4020 6.4447 6.5648 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16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=wfx 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 0 0 0 0 0 0 330.52899999999977 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methoxychlor CONF4 gas 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 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2083.9978841394 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434050768 0.000000 2.915526 0.000000 2.925249 2.939628 0.000000 6.416338 6.471806 8.229948 0.000000 8.267237 7.055783 6.331400 9.504767 0.000000 2.755144 2.824240 2.759255 5.699514 5.702274 0.000000 3.210957 3.234931 4.158639 4.176308 6.430233 1.524596 0.000000 4.157351 3.488032 3.090613 6.477443 4.183168 1.525003 2.545493 0.000000 1.813737 1.807876 1.806675 6.481126 6.605170 1.560896 2.572456 2.607666 0.000000 3.355819 4.289883 5.004735 3.620505 7.505054 2.531299 1.401325 3.701725 3.434558 0.000000 4.945610 3.378636 3.484113 7.012399 3.697956 2.591320 3.387022 1.393773 3.184135 4.722014 0.000000 4.248022 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2.822226 5.262846 6.225554 2.417559 5.159269 2.411269 7.180308 1.396065 6.280348 1.399107 7.214091 0.000000 7.436925 7.004512 9.057091 1.422304 9.837614 6.571843 5.068900 7.168673 7.312223 4.805921 7.464542 4.234991 7.784843 3.651707 8.304326 2.842059 8.584490 2.395525 8.833001 0.000000 9.069105 7.456055 7.006996 10.216682 1.422132 6.586376 7.273667 5.074290 7.314912 8.461561 4.238216 7.034304 4.804747 9.304010 2.843023 8.025765 3.651871 9.117593 2.394946 10.388043 0.000000 2.725586 3.698624 2.891276 6.068611 6.030502 1.092849 2.116033 2.100942 2.079113 2.561276 3.395596 3.391755 2.507341 3.938202 4.521348 4.534677 3.885412 4.755142 4.721574 7.098200 7.069255 0.000000 3.081010 4.706608 4.854313 4.474166 7.820192 2.719285 2.153644 3.978051 3.500691 1.084138 5.171427 3.380504 4.310437 2.134027 6.339488 3.863200 5.642553 3.388810 6.543559 5.751888 8.875454 2.311126 0.000000 4.751841 2.619852 3.452400 6.943171 4.568326 2.838687 3.482436 2.154063 2.989834 4.875228 1.080569 3.265087 3.382496 5.809445 2.128596 4.538194 3.856365 5.677751 3.382428 7.301742 4.866789 3.810564 5.412790 0.000000 4.667803 3.075882 4.838123 4.572164 5.779745 2.771797 2.148932 2.824427 3.461618 3.382103 2.692222 1.081863 3.907192 3.857698 3.706653 2.133900 4.663522 3.385490 4.588088 4.874190 6.255363 3.772765 4.285187 2.431510 0.000000 4.947857 5.351409 4.196788 6.943273 4.473255 2.666820 3.444139 2.154325 3.970616 3.931553 3.378714 4.321855 1.085163 5.069706 3.858589 5.390531 2.131882 5.713184 3.387662 7.854713 5.750208 2.236320 3.797392 4.289126 4.488793 0.000000 4.974476 6.108822 7.084525 2.528600 9.291899 4.688080 3.417214 5.779376 5.473559 2.157310 6.741464 3.859101 6.137821 1.083099 7.838331 3.389428 7.309310 2.141294 8.094036 3.949184 10.258302 4.621757 2.474969 6.855425 4.940547 5.719022 0.000000 6.996023 5.009135 5.130585 8.545037 2.742019 4.728787 5.396718 3.401214 5.192773 6.737646 2.139724 5.058924 3.854662 7.608205 1.081474 6.165801 3.401620 7.369120 2.163671 8.731679 2.559379 5.476582 7.253345 2.424995 4.145661 4.939796 8.642880 0.000000 6.057751 4.922920 7.039500 2.740932 7.643567 4.696673 3.400811 5.034730 5.416666 3.860236 5.068933 2.140122 5.849649 3.404743 5.894298 1.081372 6.573253 2.165272 6.600311 2.557670 8.085199 5.482660 4.944367 4.827113 2.436480 6.191713 4.293435 6.243785 0.000000 7.165502 6.871763 5.683258 8.570928 2.530787 4.656253 5.400925 3.420092 5.842614 6.121770 3.859329 5.820962 2.156368 7.090130 3.386451 6.840664 1.083158 7.423147 2.141776 9.221220 3.951049 4.556022 6.176912 4.939305 5.624331 2.470579 7.804128 4.291787 7.369175 0.000000 7.829825 7.177155 9.138336 2.088626 9.204291 6.580286 5.133494 6.948958 7.470573 5.047153 7.157403 4.170834 7.469406 4.028819 7.841370 2.836979 8.118851 2.728359 8.299590 1.095910 9.713372 7.144688 6.034491 7.074589 4.672916 7.609112 4.451394 8.233479 2.353800 8.714800 0.000000 8.280165 8.011467 10.051401 2.013466 10.833828 7.557665 6.039554 8.198455 8.290153 5.621380 8.538257 5.291111 8.760296 4.353263 9.368146 3.904735 9.561122 3.265693 9.853670 1.088811 11.399288 8.016669 6.487085 8.387787 5.959946 8.764202 4.410535 9.801777 3.639883 10.148216 1.782044 0.000000 7.257109 6.553303 8.868444 2.088374 9.974072 6.572475 5.122604 7.202182 7.111852 5.037604 7.357303 4.165741 7.991143 4.022663 8.247333 2.833217 8.811058 2.721784 8.936357 1.095847 10.419466 7.214396 6.023328 7.038775 4.676923 8.161698 4.448470 8.579863 2.360558 9.545625 1.789340 1.782204 0.000000 9.109784 7.285437 7.276297 9.699452 2.088506 6.591540 7.080646 5.134359 7.347263 8.296945 4.170941 6.638542 5.043908 9.015360 2.835884 7.512045 4.027841 8.671853 2.724856 9.739427 1.095984 7.199575 8.833975 4.668302 5.799799 6.031335 9.997970 2.359251 7.442235 4.455084 9.020432 10.739649 9.736473 0.000000 8.890600 7.166238 6.604540 10.632593 2.088478 6.602123 7.439175 5.130752 7.107517 8.691841 4.170878 7.250073 5.037000 9.621798 2.836325 8.339824 4.022854 9.473432 2.723606 10.829922 1.095909 7.114326 9.070444 4.664421 6.412866 6.022381 10.602892 2.358281 8.422888 4.447412 10.229073 11.873091 10.771297 1.789230 0.000000 10.076307 8.537938 7.970511 11.085168 2.013534 7.568060 8.247167 6.045648 8.341881 9.385401 5.294596 8.021093 5.621390 10.205594 3.905723 8.965363 4.354594 10.023900 3.265709 11.235857 1.088816 7.982377 9.771512 5.952738 7.272374 6.486300 11.130170 3.641597 9.005097 4.413942 10.507955 12.220205 11.315806 1.782129 1.782125 0.000000 C16H15Cl3O2 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4297,3.1491,-.4897;-.3619,1.9214,1.9296;1.4643,3.0616,-.0721;-4.7485,-2.3345,-.1986;4.754,-2.3376,-.41;-.0053,.7953,-.6358;-1.2581,-.0572,-.4677;1.2867,.002,-.4713;-.0709,2.1374,.1584;-2.295,.0388,-1.4054;1.8947,-.2976,.7466;-1.4093,-.9616,.5816;1.8822,-.5042,-1.6356;-3.4424,-.7306,-1.2946;3.0544,-1.0724,.813;-2.559,-1.739,.7144;3.0283,-1.2808,-1.5891;-3.5859,-1.6231,-.2267;3.6268,-1.5716,-.3584;-4.9574,-3.2563,.8642;5.4133,-2.6593,.8083;-.0022,1.1494,-1.6697;-2.2038,.7309,-2.2348;1.486,.0822,1.672;-.6187,-1.0806,1.3105;1.4361,-.2877,-2.6009;-4.2415,-.6576,-2.022;3.4959,-1.2703,1.7802;-2.635,-2.4282,1.5442;3.4826,-1.6675,-2.4932;-4.2001,-4.0485,.8616;-5.9382,-3.6953,.6884;-4.9548,-2.7521,1.8371;4.7628,-3.237,1.4749;5.7583,-1.7576,1.3269;6.2734,-3.2661,.5299; 0.2768737 0.1648638 0.1203616 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 NBasis= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472932448 -2150.06472932438 0.000000000102 -2150.06472932 2 2.143527691777e+03 -9.240481362472e+03 2.862934462308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. PT363.200S Sun Sep 8 01:47:24 2024 -101.56674 -101.56346 -101.56335 -19.16244 -19.16205 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17608 -9.48177 -9.47828 -9.47826 -7.24685 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23242 -1.07762 -1.07725 -0.94367 -0.87477 -0.86366 -0.83674 -0.83354 -0.80798 -0.76726 -0.76310 -0.75826 -0.73667 -0.70512 -0.68987 -0.63279 -0.62308 -0.61263 -0.60067 -0.57818 -0.54745 -0.54376 -0.51533 -0.50221 -0.49901 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45136 -0.44161 -0.43534 -0.43312 -0.42499 -0.41330 -0.39664 -0.38866 -0.38740 -0.37457 -0.37148 -0.36608 -0.35227 -0.34883 -0.34092 -0.33758 -0.33494 -0.33069 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22453 -0.04889 -0.02747 -0.02167 -0.01553 -0.01206 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02851 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07708 0.08148 0.08708 0.09003 0.09239 0.09539 0.09832 0.10039 0.10609 0.11007 0.11297 0.11821 0.11862 0.12196 0.12462 0.13194 0.13331 0.13411 0.13781 0.14108 0.14340 0.14504 0.14603 0.14997 0.15349 0.15605 0.15810 0.15905 0.16218 0.16841 0.17160 0.17360 0.17609 0.18091 0.18754 0.18800 0.19415 0.19513 0.19752 0.20063 0.20150 0.20391 0.20939 0.21102 0.21314 0.21579 0.21983 0.22095 0.22449 0.22903 0.23200 0.23608 0.23918 0.24086 0.24340 0.24679 0.25177 0.25355 0.25926 0.26311 0.26610 0.26835 0.27066 0.27185 0.27576 0.28073 0.28428 0.28577 0.28932 0.29376 0.29906 0.30274 0.30592 0.31136 0.31259 0.31657 0.31959 0.32475 0.32656 0.33340 0.33690 0.34335 0.35068 0.35230 0.35784 0.35854 0.36916 0.37228 0.37730 0.38471 0.38867 0.39925 0.41403 0.41874 0.43242 0.43364 0.43594 0.44375 0.46144 0.46715 0.47574 0.47827 0.48533 0.49322 0.49696 0.50197 0.50678 0.51195 0.51425 0.52175 0.52774 0.53314 0.53541 0.53805 0.54208 0.55160 0.55449 0.56227 0.57239 0.58429 0.58676 0.59262 0.59463 0.59770 0.60621 0.61083 0.61536 0.62611 0.62786 0.63297 0.63637 0.64389 0.64689 0.65087 0.65807 0.66581 0.66909 0.67268 0.67966 0.68490 0.69812 0.70038 0.70487 0.71002 0.71542 0.72035 0.72342 0.73277 0.73435 0.73817 0.74340 0.74827 0.75259 0.75400 0.76803 0.76994 0.78446 0.78754 0.79220 0.80846 0.81507 0.83385 0.83813 0.84511 0.85364 0.86140 0.86829 0.87478 0.87667 0.88434 0.88951 0.89351 0.90085 0.91233 0.91889 0.92116 0.92893 0.93590 0.94616 0.95232 0.96328 0.96929 0.97586 0.98255 0.98821 0.99102 1.00615 1.00692 1.01104 1.01179 1.02021 1.02357 1.03548 1.03933 1.04204 1.04928 1.06447 1.06637 1.07832 1.08454 1.09024 1.09731 1.10156 1.10972 1.12885 1.13903 1.14665 1.16247 1.16661 1.17550 1.18569 1.22421 1.24306 1.25422 1.26509 1.28191 1.28492 1.28703 1.29135 1.29628 1.32305 1.33507 1.34877 1.36035 1.37896 1.40833 1.41911 1.42562 1.42817 1.42953 1.45753 1.47293 1.48681 1.48845 1.49888 1.50765 1.52370 1.52994 1.53196 1.55182 1.55754 1.56915 1.57357 1.57736 1.58410 1.59116 1.60073 1.60441 1.60581 1.60706 1.61745 1.63956 1.66192 1.67585 1.68575 1.68985 1.69219 1.69475 1.69736 1.71802 1.71944 1.73814 1.74655 1.76029 1.77226 1.77994 1.78356 1.78858 1.79651 1.80524 1.82339 1.82895 1.84886 1.85182 1.86646 1.87076 1.88774 1.90415 1.90469 1.92135 1.92993 1.93814 1.95145 1.96767 1.97909 1.99146 2.00326 2.00817 2.02226 2.02795 2.03684 2.05784 2.06518 2.07348 2.07974 2.08521 2.08948 2.10337 2.10678 2.10871 2.11600 2.14266 2.15629 2.18821 2.20251 2.21134 2.21767 2.27468 2.28922 2.30601 2.30984 2.32393 2.32953 2.33142 2.34707 2.35631 2.38660 2.39195 2.39791 2.41268 2.42248 2.42647 2.43048 2.43715 2.45313 2.46152 2.47158 2.47594 2.50008 2.50977 2.51212 2.54055 2.54492 2.55187 2.58039 2.58935 2.61550 2.62470 2.63430 2.65325 2.66027 2.68791 2.69688 2.70303 2.71047 2.72645 2.72877 2.73955 2.74572 2.76708 2.79156 2.79395 2.80674 2.81047 2.81288 2.81902 2.82255 2.83163 2.84061 2.85307 2.86490 2.87343 2.88511 2.92195 2.94534 2.94660 2.95386 2.95941 2.97492 2.99128 3.04319 3.04445 3.04942 3.06255 3.07316 3.09189 3.10297 3.10779 3.11636 3.11958 3.12888 3.19551 3.21398 3.23565 3.24121 3.24263 3.33245 3.33616 3.38025 3.40038 3.40694 3.46690 3.47434 3.51313 3.52427 3.59865 3.61298 3.63107 3.63471 3.72465 3.72859 3.76521 3.76598 3.82650 3.82814 3.85069 4.00177 4.00852 4.08471 4.08669 4.15090 4.15246 4.17330 4.17577 4.20407 4.21064 4.32158 4.36177 4.85437 4.85671 5.01985 5.02102 5.38788 5.39046 5.78069 5.78253 9.80776 9.82820 9.90197 23.47141 23.62223 23.63949 23.83855 23.90119 23.90159 23.95237 23.95891 23.96820 23.98126 24.06029 24.06890 24.10854 24.11390 24.18750 24.19109 25.93017 25.95780 26.03617 26.08530 26.13403 26.14671 26.61086 26.64999 26.88004 49.95487 49.95675 215.80825 215.83508 215.93391 1-A. Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026497 -0.257261 0.007774 -0.175449 -0.177047 -0.028066 1.363397 0.928169 -0.018191 0.380999 -0.759660 -0.894666 -0.107331 -0.601219 -0.069984 -0.069180 -0.374924 -0.280480 -0.400640 -0.246791 -0.244586 0.159347 0.120797 0.128562 0.131968 0.111340 0.127809 0.119683 0.119682 0.127994 0.146265 0.159469 0.146567 0.145326 0.147469 0.159356 -0.00000 0.5456 -3.4046 1.5720 3.7895 -133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550 4.9928 -7.0495 2.0567 1.3304 3.2837 -11.1550 36.6842 -33.0060 1.1059 -18.2747 -62.0209 62.5509 0.5624 -2.2841 24.8408 7.1701 -6660.5067 -3691.8182 -1015.0834 -35.4520 95.4280 86.9561 -78.8748 -8.4949 1.9536 -1545.7199 -1296.9647 -797.6587 -199.8334 -17.3577 -16.0436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Methoxychlor CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647293 RMSD=2.638e-10 Dipole=0.2452958,1.2920402,-0.7023212 Quadrupole=3.7376377,-6.2635217,2.525884,-1.2094619,-2.4831852,-7.7520355 PG=C01 [X(C16H15Cl3O2)] 0 -1.4680339809 -3.0266382422 0.7011335774 0 -0.3498217169 -1.9789957109 -1.7792570889 0 1.431873522 -3.0144737583 0.3171117764 0 -4.6876963773 2.4797136108 0.0059684908 0 4.8100768821 2.3403093291 0.3428008922 0 -0.0050270345 -0.6920434868 0.7109645653 0 -1.2407450983 0.1679534372 0.4705522014 0 1.3024204381 0.0672797747 0.5118602306 0 -0.08423185 -2.0824254969 0.0060101962 0 -2.2905350691 0.1511720087 1.3986534393 0 1.9302029604 0.2757527934 -0.7149364114 0 -1.3635344276 1.0034779618 -0.6378703862 0 1.8923613295 0.6393668245 1.6481391812 0 -3.4229608289 0.9303491563 1.2223032032 0 3.1038942149 1.025302879 -0.8167297483 0 -2.4979019581 1.7892861323 -0.8367521513 0 3.0521923723 1.3921990288 1.5658959768 0 -3.5380480553 1.7526633669 0.0962131325 0 3.6705531945 1.5913005999 0.3267476384 0 -4.8677498149 3.3326937199 -1.1178444843 0 5.4896479114 2.5700617611 -0.8851467926 0 -0.0206920659 -0.9771514454 1.7658520982 0 -2.2213683193 -0.4860914731 2.2729908188 0 1.526278252 -0.1574294963 -1.6187215863 0 -0.5621968324 1.0611014892 -1.3624145843 0 1.4308652697 0.49436667 2.6195167196 0 -4.2320439366 0.9186425016 1.9422684356 0 3.5604716566 1.1516501696 -1.7889224802 0 -2.5519247308 2.4234155022 -1.7110101331 0 3.5021172283 1.8301892887 2.4484845461 0 -4.0969060367 4.1106778049 -1.1573378136 0 -5.8428301041 3.7984232005 -0.9843423488 0 -4.8620469526 2.7654051232 -2.0554117202 0 4.8574085546 3.1130654691 -1.5969061466 0 5.8252920211 1.6305489569 -1.3386622004 0 6.356720806 3.1796188579 -0.6358563308 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.468,-3.0266,.7011;-.3498,-1.979,-1.7793;1.4319,-3.0145,.3171;-4.6877,2.4797,.006;4.8101,2.3403,.3428;-.005,-.692,.711;-1.2407,.168,.4706;1.3024,.0673,.5119;-.0842,-2.0824,.006;-2.2905,.1512,1.3987;1.9302,.2758,-.7149;-1.3635,1.0035,-.6379;1.8924,.6394,1.6481;-3.423,.9303,1.2223;3.1039,1.0253,-.8167;-2.4979,1.7893,-.8368;3.0522,1.3922,1.5659;-3.538,1.7527,.0962;3.6706,1.5913,.3267;-4.8678,3.3327,-1.1178;5.4896,2.5701,-.8851;-.0207,-.9772,1.7659;-2.2214,-.4861,2.273;1.5263,-.1574,-1.6187;-.5622,1.0611,-1.3624;1.4309,.4944,2.6195;-4.232,.9186,1.9423;3.5605,1.1517,-1.7889;-2.5519,2.4234,-1.711;3.5021,1.8302,2.4485;-4.0969,4.1107,-1.1573;-5.8428,3.7984,-.9843;-4.862,2.7654,-2.0554;4.8574,3.1131,-1.5969;5.8253,1.6305,-1.3387;6.3567,3.1796,-.6359; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Methoxychlor CONF4 gas 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 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 927 597 89 89 2083.9978841394 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434050768 0.000000 2.915526 0.000000 2.925249 2.939628 0.000000 6.416338 6.471806 8.229948 0.000000 8.267237 7.055783 6.331400 9.504767 0.000000 2.755144 2.824240 2.759255 5.699514 5.702274 0.000000 3.210957 3.234931 4.158639 4.176308 6.430233 1.524596 0.000000 4.157351 3.488032 3.090613 6.477443 4.183168 1.525003 2.545493 0.000000 1.813737 1.807876 1.806675 6.481126 6.605170 1.560896 2.572456 2.607666 0.000000 3.355819 4.289883 5.004735 3.620505 7.505054 2.531299 1.401325 3.701725 3.434558 0.000000 4.945610 3.378636 3.484113 7.012399 3.697956 2.591320 3.387022 1.393773 3.184135 4.722014 0.000000 4.248022 3.350452 4.987006 3.693759 6.392363 2.557282 1.393477 3.050518 3.402058 2.394407 3.374052 0.000000 5.062477 4.861096 3.915895 7.027145 3.620798 2.500206 3.380133 1.402299 3.743215 4.218673 2.391187 3.994906 0.000000 4.444222 5.188240 6.320634 2.340845 8.399073 3.817839 2.430729 4.855805 4.658679 1.385859 5.730424 2.776118 5.340286 0.000000 6.294812 4.677651 4.516752 7.968753 2.446388 3.866332 4.611728 2.434803 4.527585 5.896770 1.396330 4.471061 2.773506 6.838604 0.000000 5.159346 4.438751 6.312737 2.445827 7.423040 3.842766 2.432737 4.384805 4.639634 2.779111 4.681211 1.394216 5.174110 2.415205 5.653688 0.000000 6.380155 5.841978 4.858360 7.970065 2.342015 3.797574 4.596506 2.434770 4.933905 5.487518 2.776240 4.950387 1.385182 6.500690 2.411263 6.060853 0.000000 5.243340 5.254280 6.890175 1.363245 8.372414 4.340132 2.815854 5.142316 5.161869 2.411932 5.721975 2.414263 5.756496 1.399116 6.743732 1.397737 6.761743 0.000000 6.918858 5.774572 5.121029 8.411451 1.363740 4.344096 5.115413 2.822226 5.262846 6.225554 2.417559 5.159269 2.411269 7.180308 1.396065 6.280348 1.399107 7.214091 0.000000 7.436925 7.004512 9.057091 1.422304 9.837614 6.571843 5.068900 7.168673 7.312223 4.805921 7.464542 4.234991 7.784843 3.651707 8.304326 2.842059 8.584490 2.395525 8.833001 0.000000 9.069105 7.456055 7.006996 10.216682 1.422132 6.586376 7.273667 5.074290 7.314912 8.461561 4.238216 7.034304 4.804747 9.304010 2.843023 8.025765 3.651871 9.117593 2.394946 10.388043 0.000000 2.725586 3.698624 2.891276 6.068611 6.030502 1.092849 2.116033 2.100942 2.079113 2.561276 3.395596 3.391755 2.507341 3.938202 4.521348 4.534677 3.885412 4.755142 4.721574 7.098200 7.069255 0.000000 3.081010 4.706608 4.854313 4.474166 7.820192 2.719285 2.153644 3.978051 3.500691 1.084138 5.171427 3.380504 4.310437 2.134027 6.339488 3.863200 5.642553 3.388810 6.543559 5.751888 8.875454 2.311126 0.000000 4.751841 2.619852 3.452400 6.943171 4.568326 2.838687 3.482436 2.154063 2.989834 4.875228 1.080569 3.265087 3.382496 5.809445 2.128596 4.538194 3.856365 5.677751 3.382428 7.301742 4.866789 3.810564 5.412790 0.000000 4.667803 3.075882 4.838123 4.572164 5.779745 2.771797 2.148932 2.824427 3.461618 3.382103 2.692222 1.081863 3.907192 3.857698 3.706653 2.133900 4.663522 3.385490 4.588088 4.874190 6.255363 3.772765 4.285187 2.431510 0.000000 4.947857 5.351409 4.196788 6.943273 4.473255 2.666820 3.444139 2.154325 3.970616 3.931553 3.378714 4.321855 1.085163 5.069706 3.858589 5.390531 2.131882 5.713184 3.387662 7.854713 5.750208 2.236320 3.797392 4.289126 4.488793 0.000000 4.974476 6.108822 7.084525 2.528600 9.291899 4.688080 3.417214 5.779376 5.473559 2.157310 6.741464 3.859101 6.137821 1.083099 7.838331 3.389428 7.309310 2.141294 8.094036 3.949184 10.258302 4.621757 2.474969 6.855425 4.940547 5.719022 0.000000 6.996023 5.009135 5.130585 8.545037 2.742019 4.728787 5.396718 3.401214 5.192773 6.737646 2.139724 5.058924 3.854662 7.608205 1.081474 6.165801 3.401620 7.369120 2.163671 8.731679 2.559379 5.476582 7.253345 2.424995 4.145661 4.939796 8.642880 0.000000 6.057751 4.922920 7.039500 2.740932 7.643567 4.696673 3.400811 5.034730 5.416666 3.860236 5.068933 2.140122 5.849649 3.404743 5.894298 1.081372 6.573253 2.165272 6.600311 2.557670 8.085199 5.482660 4.944367 4.827113 2.436480 6.191713 4.293435 6.243785 0.000000 7.165502 6.871763 5.683258 8.570928 2.530787 4.656253 5.400925 3.420092 5.842614 6.121770 3.859329 5.820962 2.156368 7.090130 3.386451 6.840664 1.083158 7.423147 2.141776 9.221220 3.951049 4.556022 6.176912 4.939305 5.624331 2.470579 7.804128 4.291787 7.369175 0.000000 7.829825 7.177155 9.138336 2.088626 9.204291 6.580286 5.133494 6.948958 7.470573 5.047153 7.157403 4.170834 7.469406 4.028819 7.841370 2.836979 8.118851 2.728359 8.299590 1.095910 9.713372 7.144688 6.034491 7.074589 4.672916 7.609112 4.451394 8.233479 2.353800 8.714800 0.000000 8.280165 8.011467 10.051401 2.013466 10.833828 7.557665 6.039554 8.198455 8.290153 5.621380 8.538257 5.291111 8.760296 4.353263 9.368146 3.904735 9.561122 3.265693 9.853670 1.088811 11.399288 8.016669 6.487085 8.387787 5.959946 8.764202 4.410535 9.801777 3.639883 10.148216 1.782044 0.000000 7.257109 6.553303 8.868444 2.088374 9.974072 6.572475 5.122604 7.202182 7.111852 5.037604 7.357303 4.165741 7.991143 4.022663 8.247333 2.833217 8.811058 2.721784 8.936357 1.095847 10.419466 7.214396 6.023328 7.038775 4.676923 8.161698 4.448470 8.579863 2.360558 9.545625 1.789340 1.782204 0.000000 9.109784 7.285437 7.276297 9.699452 2.088506 6.591540 7.080646 5.134359 7.347263 8.296945 4.170941 6.638542 5.043908 9.015360 2.835884 7.512045 4.027841 8.671853 2.724856 9.739427 1.095984 7.199575 8.833975 4.668302 5.799799 6.031335 9.997970 2.359251 7.442235 4.455084 9.020432 10.739649 9.736473 0.000000 8.890600 7.166238 6.604540 10.632593 2.088478 6.602123 7.439175 5.130752 7.107517 8.691841 4.170878 7.250073 5.037000 9.621798 2.836325 8.339824 4.022854 9.473432 2.723606 10.829922 1.095909 7.114326 9.070444 4.664421 6.412866 6.022381 10.602892 2.358281 8.422888 4.447412 10.229073 11.873091 10.771297 1.789230 0.000000 10.076307 8.537938 7.970511 11.085168 2.013534 7.568060 8.247167 6.045648 8.341881 9.385401 5.294596 8.021093 5.621390 10.205594 3.905723 8.965363 4.354594 10.023900 3.265709 11.235857 1.088816 7.982377 9.771512 5.952738 7.272374 6.486300 11.130170 3.641597 9.005097 4.413942 10.507955 12.220205 11.315806 1.782129 1.782125 0.000000 C16H15Cl3O2 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4297,3.1491,-.4897;-.3619,1.9214,1.9296;1.4643,3.0616,-.0721;-4.7485,-2.3345,-.1986;4.754,-2.3376,-.41;-.0053,.7953,-.6358;-1.2581,-.0572,-.4677;1.2867,.002,-.4713;-.0709,2.1374,.1584;-2.295,.0388,-1.4054;1.8947,-.2976,.7466;-1.4093,-.9616,.5816;1.8822,-.5042,-1.6356;-3.4424,-.7306,-1.2946;3.0544,-1.0724,.813;-2.559,-1.739,.7144;3.0283,-1.2808,-1.5891;-3.5859,-1.6231,-.2267;3.6268,-1.5716,-.3584;-4.9574,-3.2563,.8642;5.4133,-2.6593,.8083;-.0022,1.1494,-1.6697;-2.2038,.7309,-2.2348;1.486,.0822,1.672;-.6187,-1.0806,1.3105;1.4361,-.2877,-2.6009;-4.2415,-.6576,-2.022;3.4959,-1.2703,1.7802;-2.635,-2.4282,1.5442;3.4826,-1.6675,-2.4932;-4.2001,-4.0485,.8616;-5.9382,-3.6953,.6884;-4.9548,-2.7521,1.8371;4.7628,-3.237,1.4749;5.7583,-1.7576,1.3269;6.2734,-3.2661,.5299; 0.2768737 0.1648638 0.1203616 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 NBasis= 576 RedAO= T EigKep= 1.07D-06 NBF= 576 NBsUse= 572 1.00D-06 EigRej= 6.51D-07 NBFU= 572 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= 589 588 588 589 589 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06472932448 -2150.06472932449 -0.000000000011 -2150.06472932 2 2.143527691777e+03 -9.240481362472e+03 2.862934462308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323896731 LenY= 11323539725 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. 1 Singlet-A 4.1808 296.55 0.0459 0.000 89 90 0.70275 -2149.91108651 2 Singlet-A 4.5924 269.98 0.0383 0.000 88 90 0.69396 3 Singlet-A 4.7195 262.71 0.0241 0.000 86 95 -0.10284 89 91 0.64716 4 Singlet-A 4.8326 256.56 0.0427 0.000 87 90 0.21169 87 91 0.11017 88 91 -0.10044 88 92 0.13656 89 92 0.58672 89 93 0.10287 5 Singlet-A 5.0699 244.55 0.0853 0.000 86 90 -0.13730 88 91 -0.14809 89 91 -0.12093 89 92 -0.19580 89 93 0.57828 89 95 0.13356 6 Singlet-A 5.1253 241.90 0.0068 0.000 87 90 0.23009 88 91 -0.18802 88 92 0.13142 88 93 0.11136 89 92 -0.16865 89 93 -0.23846 89 94 0.50583 89 95 0.15789 7 Singlet-A 5.1529 240.61 0.0215 0.000 86 90 0.14838 87 90 0.12275 88 91 0.57874 88 93 0.10038 89 91 0.13743 89 93 0.18485 89 94 0.15364 89 95 0.14106 8 Singlet-A 5.2148 237.75 0.0061 0.000 87 90 0.45290 88 92 0.31159 89 92 -0.17193 89 94 -0.38769 9 Singlet-A 5.2919 234.29 0.0552 0.000 87 90 -0.22779 88 92 0.17727 89 94 -0.13099 89 95 0.58465 10 Singlet-A 5.3140 233.31 0.0135 0.000 86 90 0.64011 88 91 -0.18454 88 92 -0.12143 PT13682.400S Sun Sep 8 02:16:46 2024 -101.56674 -101.56346 -101.56335 -19.16244 -19.16205 -10.36243 -10.24259 -10.24245 -10.23287 -10.23229 -10.22326 -10.19149 -10.18887 -10.18425 -10.18361 -10.18347 -10.18337 -10.18189 -10.18058 -10.17783 -10.17608 -9.48177 -9.47828 -9.47826 -7.24685 -7.24348 -7.24343 -7.23617 -7.23598 -7.23269 -7.23261 -7.23248 -7.23242 -1.07762 -1.07725 -0.94367 -0.87477 -0.86366 -0.83674 -0.83354 -0.80798 -0.76726 -0.76310 -0.75826 -0.73667 -0.70512 -0.68987 -0.63279 -0.62308 -0.61263 -0.60067 -0.57818 -0.54745 -0.54376 -0.51533 -0.50221 -0.49901 -0.48682 -0.47981 -0.47925 -0.47390 -0.46439 -0.46001 -0.45136 -0.44161 -0.43534 -0.43312 -0.42499 -0.41330 -0.39664 -0.38866 -0.38740 -0.37457 -0.37148 -0.36608 -0.35227 -0.34883 -0.34092 -0.33758 -0.33494 -0.33069 -0.32383 -0.31706 -0.31266 -0.30436 -0.26593 -0.26328 -0.23941 -0.22453 -0.04889 -0.02747 -0.02167 -0.01553 -0.01206 -0.00852 -0.00252 0.00137 0.00416 0.01097 0.01979 0.02258 0.02851 0.02972 0.03130 0.03891 0.04112 0.04385 0.04869 0.05529 0.05930 0.06089 0.06577 0.07316 0.07708 0.08148 0.08708 0.09003 0.09239 0.09539 0.09832 0.10039 0.10609 0.11007 0.11297 0.11821 0.11862 0.12196 0.12462 0.13194 0.13331 0.13411 0.13781 0.14108 0.14340 0.14504 0.14603 0.14997 0.15349 0.15605 0.15810 0.15905 0.16218 0.16841 0.17160 0.17360 0.17609 0.18091 0.18754 0.18800 0.19415 0.19513 0.19752 0.20063 0.20150 0.20391 0.20939 0.21102 0.21314 0.21579 0.21983 0.22095 0.22449 0.22903 0.23200 0.23608 0.23918 0.24086 0.24340 0.24679 0.25177 0.25355 0.25926 0.26311 0.26610 0.26835 0.27066 0.27185 0.27576 0.28073 0.28428 0.28577 0.28932 0.29376 0.29906 0.30274 0.30592 0.31136 0.31259 0.31657 0.31959 0.32475 0.32656 0.33340 0.33690 0.34335 0.35068 0.35230 0.35784 0.35854 0.36916 0.37228 0.37730 0.38471 0.38867 0.39925 0.41403 0.41874 0.43242 0.43364 0.43594 0.44375 0.46144 0.46715 0.47574 0.47827 0.48533 0.49322 0.49696 0.50197 0.50678 0.51195 0.51425 0.52175 0.52774 0.53314 0.53541 0.53805 0.54208 0.55160 0.55449 0.56227 0.57239 0.58429 0.58676 0.59262 0.59463 0.59770 0.60621 0.61083 0.61536 0.62611 0.62786 0.63297 0.63637 0.64389 0.64689 0.65087 0.65807 0.66581 0.66909 0.67268 0.67966 0.68490 0.69812 0.70038 0.70487 0.71002 0.71542 0.72035 0.72342 0.73277 0.73435 0.73817 0.74340 0.74827 0.75259 0.75400 0.76803 0.76994 0.78446 0.78754 0.79220 0.80846 0.81507 0.83385 0.83813 0.84511 0.85364 0.86140 0.86829 0.87478 0.87667 0.88434 0.88951 0.89351 0.90085 0.91233 0.91889 0.92116 0.92893 0.93590 0.94616 0.95232 0.96328 0.96929 0.97586 0.98255 0.98821 0.99102 1.00615 1.00692 1.01104 1.01179 1.02021 1.02357 1.03548 1.03933 1.04204 1.04928 1.06447 1.06637 1.07832 1.08454 1.09024 1.09731 1.10156 1.10972 1.12885 1.13903 1.14665 1.16247 1.16661 1.17550 1.18569 1.22421 1.24306 1.25422 1.26509 1.28191 1.28492 1.28703 1.29135 1.29628 1.32305 1.33507 1.34877 1.36035 1.37896 1.40833 1.41911 1.42562 1.42817 1.42953 1.45753 1.47293 1.48681 1.48845 1.49888 1.50765 1.52370 1.52994 1.53196 1.55182 1.55754 1.56915 1.57357 1.57736 1.58410 1.59116 1.60073 1.60441 1.60581 1.60706 1.61745 1.63956 1.66192 1.67585 1.68575 1.68985 1.69219 1.69475 1.69736 1.71802 1.71944 1.73814 1.74655 1.76029 1.77226 1.77994 1.78356 1.78858 1.79651 1.80524 1.82339 1.82895 1.84886 1.85182 1.86646 1.87076 1.88774 1.90415 1.90469 1.92135 1.92993 1.93814 1.95145 1.96767 1.97909 1.99146 2.00326 2.00817 2.02226 2.02795 2.03684 2.05784 2.06518 2.07348 2.07974 2.08521 2.08948 2.10337 2.10678 2.10871 2.11600 2.14266 2.15629 2.18821 2.20251 2.21134 2.21767 2.27468 2.28922 2.30601 2.30984 2.32393 2.32953 2.33142 2.34707 2.35631 2.38660 2.39195 2.39791 2.41268 2.42248 2.42647 2.43048 2.43715 2.45313 2.46152 2.47158 2.47594 2.50008 2.50977 2.51212 2.54055 2.54492 2.55187 2.58039 2.58935 2.61550 2.62470 2.63430 2.65325 2.66027 2.68791 2.69688 2.70303 2.71047 2.72645 2.72877 2.73955 2.74572 2.76708 2.79156 2.79395 2.80674 2.81047 2.81288 2.81902 2.82255 2.83163 2.84061 2.85307 2.86490 2.87343 2.88511 2.92195 2.94534 2.94660 2.95386 2.95941 2.97492 2.99128 3.04319 3.04445 3.04942 3.06255 3.07316 3.09189 3.10297 3.10779 3.11636 3.11958 3.12888 3.19551 3.21398 3.23565 3.24121 3.24263 3.33245 3.33616 3.38025 3.40038 3.40694 3.46690 3.47434 3.51313 3.52427 3.59865 3.61298 3.63107 3.63471 3.72465 3.72859 3.76521 3.76598 3.82650 3.82814 3.85069 4.00177 4.00852 4.08471 4.08669 4.15090 4.15246 4.17330 4.17577 4.20407 4.21064 4.32158 4.36177 4.85437 4.85671 5.01985 5.02102 5.38788 5.39046 5.78069 5.78253 9.80776 9.82820 9.90197 23.47141 23.62223 23.63949 23.83855 23.90119 23.90159 23.95237 23.95891 23.96820 23.98126 24.06029 24.06890 24.10854 24.11390 24.18750 24.19109 25.93017 25.95780 26.03617 26.08530 26.13403 26.14671 26.61086 26.64999 26.88004 49.95487 49.95675 215.80825 215.83508 215.93391 1-A. Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026497 -0.257261 0.007774 -0.175449 -0.177047 -0.028066 1.363397 0.928169 -0.018191 0.380999 -0.759660 -0.894666 -0.107331 -0.601219 -0.069984 -0.069181 -0.374924 -0.280480 -0.400640 -0.246791 -0.244586 0.159347 0.120797 0.128562 0.131968 0.111340 0.127809 0.119683 0.119682 0.127994 0.146265 0.159469 0.146567 0.145326 0.147469 0.159356 -0.00000 0.5456 -3.4046 1.5720 3.7895 -133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550 4.9928 -7.0495 2.0567 1.3304 3.2837 -11.1550 36.6842 -33.0060 1.1059 -18.2747 -62.0209 62.5509 0.5624 -2.2841 24.8408 7.1701 -6660.5067 -3691.8182 -1015.0834 -35.4520 95.4280 86.9561 -78.8748 -8.4949 1.9536 -1545.7199 -1296.9647 -797.6587 -199.8334 -17.3577 -16.0436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Methoxychlor CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.0647293 RMSD=3.458e-10 PG=C01 [X(C16H15Cl3O2)] 0 -1.4680339809 -3.0266382422 0.7011335774 0 -0.3498217169 -1.9789957109 -1.7792570889 0 1.431873522 -3.0144737583 0.3171117764 0 -4.6876963773 2.4797136108 0.0059684908 0 4.8100768821 2.3403093291 0.3428008922 0 -0.0050270345 -0.6920434868 0.7109645653 0 -1.2407450983 0.1679534372 0.4705522014 0 1.3024204381 0.0672797747 0.5118602306 0 -0.08423185 -2.0824254969 0.0060101962 0 -2.2905350691 0.1511720087 1.3986534393 0 1.9302029604 0.2757527934 -0.7149364114 0 -1.3635344276 1.0034779618 -0.6378703862 0 1.8923613295 0.6393668245 1.6481391812 0 -3.4229608289 0.9303491563 1.2223032032 0 3.1038942149 1.025302879 -0.8167297483 0 -2.4979019581 1.7892861323 -0.8367521513 0 3.0521923723 1.3921990288 1.5658959768 0 -3.5380480553 1.7526633669 0.0962131325 0 3.6705531945 1.5913005999 0.3267476384 0 -4.8677498149 3.3326937199 -1.1178444843 0 5.4896479114 2.5700617611 -0.8851467926 0 -0.0206920659 -0.9771514454 1.7658520982 0 -2.2213683193 -0.4860914731 2.2729908188 0 1.526278252 -0.1574294963 -1.6187215863 0 -0.5621968324 1.0611014892 -1.3624145843 0 1.4308652697 0.49436667 2.6195167196 0 -4.2320439366 0.9186425016 1.9422684356 0 3.5604716566 1.1516501696 -1.7889224802 0 -2.5519247308 2.4234155022 -1.7110101331 0 3.5021172283 1.8301892887 2.4484845461 0 -4.0969060367 4.1106778049 -1.1573378136 0 -5.8428301041 3.7984232005 -0.9843423488 0 -4.8620469526 2.7654051232 -2.0554117202 0 4.8574085546 3.1130654691 -1.5969061466 0 5.8252920211 1.6305489569 -1.3386622004 0 6.356720806 3.1796188579 -0.6358563308 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C16H15Cl3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.468,-3.0266,.7011;-.3498,-1.979,-1.7793;1.4319,-3.0145,.3171;-4.6877,2.4797,.006;4.8101,2.3403,.3428;-.005,-.692,.711;-1.2407,.168,.4706;1.3024,.0673,.5119;-.0842,-2.0824,.006;-2.2905,.1512,1.3987;1.9302,.2758,-.7149;-1.3635,1.0035,-.6379;1.8924,.6394,1.6481;-3.423,.9303,1.2223;3.1039,1.0253,-.8167;-2.4979,1.7893,-.8368;3.0522,1.3922,1.5659;-3.538,1.7527,.0962;3.6706,1.5913,.3267;-4.8678,3.3327,-1.1178;5.4896,2.5701,-.8851;-.0207,-.9772,1.7659;-2.2214,-.4861,2.273;1.5263,-.1574,-1.6187;-.5622,1.0611,-1.3624;1.4309,.4944,2.6195;-4.232,.9186,1.9423;3.5605,1.1517,-1.7889;-2.5519,2.4234,-1.711;3.5021,1.8302,2.4485;-4.0969,4.1107,-1.1573;-5.8428,3.7984,-.9843;-4.862,2.7654,-2.0554;4.8574,3.1131,-1.5969;5.8253,1.6305,-1.3387;6.3567,3.1796,-.6359; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methoxychlor CONF4 gas 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 31 32 33 34 35 36 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 978 A 978 1434 1104 89 89 2083.9978841394 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434050768 0.000000 2.915526 0.000000 2.925249 2.939628 0.000000 6.416338 6.471806 8.229948 0.000000 8.267237 7.055783 6.331400 9.504767 0.000000 2.755144 2.824240 2.759255 5.699514 5.702274 0.000000 3.210957 3.234931 4.158639 4.176308 6.430233 1.524596 0.000000 4.157351 3.488032 3.090613 6.477443 4.183168 1.525003 2.545493 0.000000 1.813737 1.807876 1.806675 6.481126 6.605170 1.560896 2.572456 2.607666 0.000000 3.355819 4.289883 5.004735 3.620505 7.505054 2.531299 1.401325 3.701725 3.434558 0.000000 4.945610 3.378636 3.484113 7.012399 3.697956 2.591320 3.387022 1.393773 3.184135 4.722014 0.000000 4.248022 3.350452 4.987006 3.693759 6.392363 2.557282 1.393477 3.050518 3.402058 2.394407 3.374052 0.000000 5.062477 4.861096 3.915895 7.027145 3.620798 2.500206 3.380133 1.402299 3.743215 4.218673 2.391187 3.994906 0.000000 4.444222 5.188240 6.320634 2.340845 8.399073 3.817839 2.430729 4.855805 4.658679 1.385859 5.730424 2.776118 5.340286 0.000000 6.294812 4.677651 4.516752 7.968753 2.446388 3.866332 4.611728 2.434803 4.527585 5.896770 1.396330 4.471061 2.773506 6.838604 0.000000 5.159346 4.438751 6.312737 2.445827 7.423040 3.842766 2.432737 4.384805 4.639634 2.779111 4.681211 1.394216 5.174110 2.415205 5.653688 0.000000 6.380155 5.841978 4.858360 7.970065 2.342015 3.797574 4.596506 2.434770 4.933905 5.487518 2.776240 4.950387 1.385182 6.500690 2.411263 6.060853 0.000000 5.243340 5.254280 6.890175 1.363245 8.372414 4.340132 2.815854 5.142316 5.161869 2.411932 5.721975 2.414263 5.756496 1.399116 6.743732 1.397737 6.761743 0.000000 6.918858 5.774572 5.121029 8.411451 1.363740 4.344096 5.115413 2.822226 5.262846 6.225554 2.417559 5.159269 2.411269 7.180308 1.396065 6.280348 1.399107 7.214091 0.000000 7.436925 7.004512 9.057091 1.422304 9.837614 6.571843 5.068900 7.168673 7.312223 4.805921 7.464542 4.234991 7.784843 3.651707 8.304326 2.842059 8.584490 2.395525 8.833001 0.000000 9.069105 7.456055 7.006996 10.216682 1.422132 6.586376 7.273667 5.074290 7.314912 8.461561 4.238216 7.034304 4.804747 9.304010 2.843023 8.025765 3.651871 9.117593 2.394946 10.388043 0.000000 2.725586 3.698624 2.891276 6.068611 6.030502 1.092849 2.116033 2.100942 2.079113 2.561276 3.395596 3.391755 2.507341 3.938202 4.521348 4.534677 3.885412 4.755142 4.721574 7.098200 7.069255 0.000000 3.081010 4.706608 4.854313 4.474166 7.820192 2.719285 2.153644 3.978051 3.500691 1.084138 5.171427 3.380504 4.310437 2.134027 6.339488 3.863200 5.642553 3.388810 6.543559 5.751888 8.875454 2.311126 0.000000 4.751841 2.619852 3.452400 6.943171 4.568326 2.838687 3.482436 2.154063 2.989834 4.875228 1.080569 3.265087 3.382496 5.809445 2.128596 4.538194 3.856365 5.677751 3.382428 7.301742 4.866789 3.810564 5.412790 0.000000 4.667803 3.075882 4.838123 4.572164 5.779745 2.771797 2.148932 2.824427 3.461618 3.382103 2.692222 1.081863 3.907192 3.857698 3.706653 2.133900 4.663522 3.385490 4.588088 4.874190 6.255363 3.772765 4.285187 2.431510 0.000000 4.947857 5.351409 4.196788 6.943273 4.473255 2.666820 3.444139 2.154325 3.970616 3.931553 3.378714 4.321855 1.085163 5.069706 3.858589 5.390531 2.131882 5.713184 3.387662 7.854713 5.750208 2.236320 3.797392 4.289126 4.488793 0.000000 4.974476 6.108822 7.084525 2.528600 9.291899 4.688080 3.417214 5.779376 5.473559 2.157310 6.741464 3.859101 6.137821 1.083099 7.838331 3.389428 7.309310 2.141294 8.094036 3.949184 10.258302 4.621757 2.474969 6.855425 4.940547 5.719022 0.000000 6.996023 5.009135 5.130585 8.545037 2.742019 4.728787 5.396718 3.401214 5.192773 6.737646 2.139724 5.058924 3.854662 7.608205 1.081474 6.165801 3.401620 7.369120 2.163671 8.731679 2.559379 5.476582 7.253345 2.424995 4.145661 4.939796 8.642880 0.000000 6.057751 4.922920 7.039500 2.740932 7.643567 4.696673 3.400811 5.034730 5.416666 3.860236 5.068933 2.140122 5.849649 3.404743 5.894298 1.081372 6.573253 2.165272 6.600311 2.557670 8.085199 5.482660 4.944367 4.827113 2.436480 6.191713 4.293435 6.243785 0.000000 7.165502 6.871763 5.683258 8.570928 2.530787 4.656253 5.400925 3.420092 5.842614 6.121770 3.859329 5.820962 2.156368 7.090130 3.386451 6.840664 1.083158 7.423147 2.141776 9.221220 3.951049 4.556022 6.176912 4.939305 5.624331 2.470579 7.804128 4.291787 7.369175 0.000000 7.829825 7.177155 9.138336 2.088626 9.204291 6.580286 5.133494 6.948958 7.470573 5.047153 7.157403 4.170834 7.469406 4.028819 7.841370 2.836979 8.118851 2.728359 8.299590 1.095910 9.713372 7.144688 6.034491 7.074589 4.672916 7.609112 4.451394 8.233479 2.353800 8.714800 0.000000 8.280165 8.011467 10.051401 2.013466 10.833828 7.557665 6.039554 8.198455 8.290153 5.621380 8.538257 5.291111 8.760296 4.353263 9.368146 3.904735 9.561122 3.265693 9.853670 1.088811 11.399288 8.016669 6.487085 8.387787 5.959946 8.764202 4.410535 9.801777 3.639883 10.148216 1.782044 0.000000 7.257109 6.553303 8.868444 2.088374 9.974072 6.572475 5.122604 7.202182 7.111852 5.037604 7.357303 4.165741 7.991143 4.022663 8.247333 2.833217 8.811058 2.721784 8.936357 1.095847 10.419466 7.214396 6.023328 7.038775 4.676923 8.161698 4.448470 8.579863 2.360558 9.545625 1.789340 1.782204 0.000000 9.109784 7.285437 7.276297 9.699452 2.088506 6.591540 7.080646 5.134359 7.347263 8.296945 4.170941 6.638542 5.043908 9.015360 2.835884 7.512045 4.027841 8.671853 2.724856 9.739427 1.095984 7.199575 8.833975 4.668302 5.799799 6.031335 9.997970 2.359251 7.442235 4.455084 9.020432 10.739649 9.736473 0.000000 8.890600 7.166238 6.604540 10.632593 2.088478 6.602123 7.439175 5.130752 7.107517 8.691841 4.170878 7.250073 5.037000 9.621798 2.836325 8.339824 4.022854 9.473432 2.723606 10.829922 1.095909 7.114326 9.070444 4.664421 6.412866 6.022381 10.602892 2.358281 8.422888 4.447412 10.229073 11.873091 10.771297 1.789230 0.000000 10.076307 8.537938 7.970511 11.085168 2.013534 7.568060 8.247167 6.045648 8.341881 9.385401 5.294596 8.021093 5.621390 10.205594 3.905723 8.965363 4.354594 10.023900 3.265709 11.235857 1.088816 7.982377 9.771512 5.952738 7.272374 6.486300 11.130170 3.641597 9.005097 4.413942 10.507955 12.220205 11.315806 1.782129 1.782125 0.000000 C16H15Cl3O2 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 0 0 0 0 0 0 330.52899999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4297,3.1491,-.4897;-.3619,1.9214,1.9296;1.4643,3.0616,-.0721;-4.7485,-2.3345,-.1986;4.754,-2.3376,-.41;-.0053,.7953,-.6358;-1.2581,-.0572,-.4677;1.2867,.002,-.4713;-.0709,2.1374,.1584;-2.295,.0388,-1.4054;1.8947,-.2976,.7466;-1.4093,-.9616,.5816;1.8822,-.5042,-1.6356;-3.4424,-.7306,-1.2946;3.0544,-1.0724,.813;-2.559,-1.739,.7144;3.0283,-1.2808,-1.5891;-3.5859,-1.6231,-.2267;3.6268,-1.5716,-.3584;-4.9574,-3.2563,.8642;5.4133,-2.6593,.8083;-.0022,1.1494,-1.6697;-2.2038,.7309,-2.2348;1.486,.0822,1.672;-.6187,-1.0806,1.3105;1.4361,-.2877,-2.6009;-4.2415,-.6576,-2.022;3.4959,-1.2703,1.7802;-2.635,-2.4282,1.5442;3.4826,-1.6675,-2.4932;-4.2001,-4.0485,.8616;-5.9382,-3.6953,.6884;-4.9548,-2.7521,1.8371;4.7628,-3.237,1.4749;5.7583,-1.7576,1.3269;6.2734,-3.2661,.5299; 0.2768737 0.1648638 0.1203616 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 NBasis= 978 RedAO= T EigKep= 1.33D-06 NBF= 978 NBsUse= 970 1.00D-06 EigRej= 9.51D-07 NBFU= 970 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= 1082 1082 1082 1082 1082 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2150.06888633768 -2150.13320971371 -0.064323376021 -2150.13187050928 0.001339204426 -2150.13390980252 -0.002039293237 -2150.13393426525 -0.000024462734 -2150.13394644307 -0.000012177821 -2150.13394899660 -0.000002553528 -2150.13394907907 -0.000000082471 -2150.13394908517 -0.000000006099 -2150.13394908614 -0.000000000973 -2150.13394908631 -0.000000000163 -2150.13394908626 0.000000000045 -2150.13394908638 -0.000000000118 -2150.13394909 13 2.143252300431e+03 -9.240684662674e+03 2.863343934095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322164339 LenY= 11320944419 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. PT13373.500S Sun Sep 8 02:45:00 2024 -101.56420 -101.56120 -101.56116 -19.16243 -19.16210 -10.35945 -10.24033 -10.24027 -10.23015 -10.22963 -10.22010 -10.18932 -10.18683 -10.18242 -10.18165 -10.18142 -10.18142 -10.17974 -10.17855 -10.17604 -10.17434 -9.47944 -9.47628 -9.47619 -7.24372 -7.24064 -7.24057 -7.23422 -7.23409 -7.23104 -7.23100 -7.23093 -7.23077 -1.07461 -1.07429 -0.93887 -0.87221 -0.86127 -0.83368 -0.83067 -0.80526 -0.76487 -0.76097 -0.75604 -0.73410 -0.70293 -0.68753 -0.63059 -0.62102 -0.61052 -0.59867 -0.57597 -0.54536 -0.54168 -0.51282 -0.49981 -0.49671 -0.48471 -0.47886 -0.47835 -0.47138 -0.46219 -0.45804 -0.44910 -0.43957 -0.43336 -0.43110 -0.42313 -0.41141 -0.39495 -0.38785 -0.38605 -0.37315 -0.36994 -0.36473 -0.35159 -0.34782 -0.34000 -0.33691 -0.33397 -0.33014 -0.32243 -0.31605 -0.31196 -0.30375 -0.26534 -0.26278 -0.23886 -0.22395 -0.04994 -0.02764 -0.02182 -0.01594 -0.01269 -0.00865 -0.00329 0.00081 0.00359 0.01007 0.01892 0.02135 0.02808 0.02901 0.03049 0.03795 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0.45033 0.45503 0.45754 0.46207 0.46769 0.47556 0.47778 0.47861 0.48675 0.49006 0.49418 0.49453 0.49679 0.50134 0.50625 0.51118 0.52075 0.52358 0.52888 0.53216 0.53437 0.54070 0.55158 0.55268 0.55515 0.55788 0.56159 0.56417 0.56591 0.57136 0.57420 0.57448 0.57893 0.58334 0.58520 0.58862 0.59258 0.59760 0.60277 0.60668 0.60968 0.61484 0.61972 0.62199 0.62296 0.62736 0.63212 0.63986 0.64258 0.64573 0.65335 0.65441 0.66074 0.66209 0.66442 0.67167 0.67299 0.67862 0.68097 0.68622 0.69171 0.69540 0.70578 0.71099 0.71850 0.72211 0.73144 0.73601 0.73707 0.73838 0.74181 0.75103 0.75638 0.76144 0.76391 0.76727 0.77199 0.77720 0.78825 0.78938 0.79124 0.79947 0.80649 0.81238 0.81468 0.82007 0.82378 0.82683 0.83223 0.83438 0.84235 0.84817 0.84833 0.85675 0.86180 0.86872 0.88115 0.88219 0.89531 0.90068 0.90664 0.90878 0.91432 0.92233 0.92576 0.93423 0.94221 0.95122 0.95492 0.96554 0.97001 0.97149 0.98272 0.98415 1.00036 1.00170 1.00555 1.01543 1.02129 1.02658 1.03057 1.04537 1.05372 1.05932 1.06364 1.07425 1.07544 1.08175 1.09037 1.09459 1.09809 1.10061 1.10341 1.10726 1.11949 1.12474 1.12924 1.13925 1.14531 1.14753 1.15388 1.15912 1.16242 1.16569 1.17070 1.17494 1.17689 1.18101 1.18588 1.19346 1.19705 1.19727 1.20559 1.20776 1.21123 1.21334 1.21478 1.21860 1.22201 1.22590 1.23155 1.23555 1.24111 1.24209 1.25267 1.25458 1.26151 1.26353 1.26922 1.27345 1.27695 1.28141 1.29013 1.29638 1.29984 1.30238 1.30943 1.31156 1.31547 1.31697 1.32285 1.32373 1.33111 1.33324 1.33875 1.34530 1.34912 1.35221 1.36374 1.36531 1.36743 1.37017 1.38111 1.38706 1.39037 1.40573 1.40844 1.41392 1.42117 1.42442 1.42639 1.43631 1.43717 1.44247 1.44343 1.44794 1.45138 1.45601 1.46514 1.47066 1.47425 1.47816 1.48603 1.49162 1.49559 1.49781 1.50642 1.50960 1.52040 1.52447 1.54200 1.54434 1.56103 1.56392 1.57066 1.57487 1.58845 1.59282 1.59440 1.60881 1.61511 1.62934 1.63514 1.64594 1.65247 1.65364 1.66780 1.67193 1.68479 1.69227 1.69896 1.70136 1.71001 1.72609 1.73147 1.74019 1.74382 1.75555 1.77952 1.79348 1.80574 1.82768 1.83376 1.84237 1.85821 1.86628 1.87817 1.89030 1.90216 1.91023 1.91621 1.92164 1.93928 1.94452 1.95460 1.95489 1.96153 1.96954 1.97491 1.97609 1.98535 1.99376 2.00963 2.02620 2.02792 2.03677 2.04162 2.05275 2.05609 2.07209 2.07292 2.07816 2.08552 2.08857 2.09478 2.09681 2.10174 2.11026 2.11666 2.12377 2.12745 2.13807 2.14082 2.14724 2.14950 2.16021 2.16198 2.17540 2.18593 2.18870 2.19431 2.20280 2.21463 2.22091 2.23827 2.25917 2.25980 2.26639 2.27346 2.28784 2.29232 2.31458 2.32199 2.33293 2.33924 2.35931 2.36553 2.38186 2.38586 2.39880 2.41320 2.41999 2.43007 2.43440 2.43650 2.45709 2.46293 2.47605 2.49083 2.49349 2.50132 2.50978 2.51731 2.54028 2.54378 2.55661 2.56951 2.58284 2.59689 2.60542 2.62531 2.63883 2.65139 2.66291 2.67951 2.68161 2.69778 2.71762 2.73376 2.74532 2.75637 2.76871 2.78058 2.79634 2.79780 2.80139 2.81096 2.81637 2.82094 2.82770 2.83011 2.83805 2.85611 2.87423 2.87859 2.88184 2.88279 2.88507 2.89209 2.89867 2.90316 2.91778 2.92003 2.92199 2.92315 2.93019 2.93056 2.93837 2.95064 2.96285 2.96520 2.97179 2.98492 2.98903 3.00012 3.00398 3.01137 3.01384 3.02760 3.03965 3.05584 3.06366 3.06487 3.06866 3.08605 3.10686 3.11176 3.11798 3.13139 3.14534 3.15718 3.16023 3.19010 3.19152 3.20267 3.20639 3.21552 3.21728 3.23195 3.24550 3.26280 3.26637 3.26909 3.27376 3.28873 3.29604 3.30807 3.31050 3.31937 3.32560 3.33058 3.33591 3.34068 3.35923 3.36406 3.37295 3.39466 3.39866 3.40450 3.41309 3.41835 3.42334 3.43023 3.43314 3.44509 3.45355 3.46171 3.47457 3.48698 3.48928 3.50182 3.51229 3.52650 3.53163 3.53929 3.55177 3.55544 3.56581 3.56638 3.57492 3.57699 3.59894 3.61465 3.61764 3.63730 3.64025 3.65112 3.65966 3.66818 3.67976 3.69891 3.70699 3.72446 3.72720 3.73478 3.73739 3.75811 3.76218 3.76949 3.77377 3.77727 3.79293 3.81077 3.81336 3.82311 3.84205 3.85732 3.87105 3.88597 3.91134 3.95608 3.96141 3.97086 3.97957 4.00442 4.02702 4.03022 4.04240 4.06705 4.08883 4.10844 4.12731 4.14196 4.16837 4.17727 4.19420 4.19905 4.21217 4.21868 4.23925 4.23962 4.26691 4.27590 4.28084 4.28605 4.29243 4.29660 4.30041 4.31106 4.32499 4.33801 4.35556 4.36182 4.36252 4.36389 4.37566 4.38200 4.40256 4.40457 4.40923 4.42397 4.44179 4.44788 4.46485 4.47155 4.47897 4.48564 4.48889 4.49919 4.52587 4.54949 4.55581 4.56199 4.57320 4.58588 4.58980 4.60011 4.61321 4.62678 4.64567 4.65533 4.68751 4.74798 4.75331 4.77986 4.79312 4.80163 4.82025 4.85727 4.86427 4.87856 4.89804 4.90177 4.97654 4.99534 5.01869 5.03544 5.11003 5.11381 5.19194 5.20756 5.21803 5.22744 5.22921 5.23770 5.23835 5.24163 5.24345 5.26544 5.26952 5.28349 5.31687 5.32305 5.32915 5.32966 5.34253 5.35634 5.37797 5.38325 5.39266 5.40204 5.49452 5.52159 5.54473 5.58518 5.58741 5.62959 5.64054 5.67295 5.67325 5.70849 5.71082 5.81967 5.82106 5.84018 5.85819 5.86576 5.86627 5.88598 5.91276 5.92293 5.92940 5.93043 5.95760 5.98236 5.98949 5.99821 6.17994 6.18225 6.37028 6.37188 6.55758 6.55879 6.65999 6.66193 6.83765 6.83868 7.09487 7.09920 7.13892 7.14971 7.15282 7.16515 7.17424 7.20115 7.21197 7.22175 7.23451 7.23981 7.26971 7.27905 7.29893 7.30063 7.33144 7.33857 7.35103 7.35734 7.37915 7.38457 7.39581 7.41324 7.43144 7.44434 7.45690 7.46875 7.47958 7.48736 7.51255 7.52891 7.53844 7.54017 7.54345 7.58878 7.60979 7.62081 7.63143 7.64208 7.66435 7.70307 7.70872 7.74206 7.84331 7.86706 7.87221 7.90370 7.90952 7.91526 7.93108 7.93178 7.94015 7.95185 7.95280 7.97277 7.98589 8.04398 8.05258 8.06703 8.07233 8.08029 8.08860 8.22338 8.23225 8.27418 8.30697 8.32574 8.34430 8.38630 8.39825 8.44308 8.47666 8.49597 8.57230 8.61048 8.70335 8.89827 9.38581 9.38885 10.06248 10.07651 10.08273 14.42965 14.43032 14.49184 14.49193 14.53766 14.53822 15.01009 15.01201 15.08147 15.08285 23.97882 24.11644 24.12086 24.31171 24.31189 24.49245 24.95216 24.95314 24.99707 25.00363 25.35404 25.35711 25.43680 25.44066 25.79474 25.79838 26.12390 26.26038 26.37127 26.50016 26.80487 26.85016 28.13029 28.35360 28.44464 50.24560 50.24670 216.09357 216.11112 216.14345 1-A. Mulliken charges: 1 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 31 32 33 34 35 36 Cl Cl Cl O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.703207 -0.716396 -0.678874 -0.679974 -0.682135 -0.188623 0.637232 0.749477 1.485980 -0.032568 -0.081777 -0.093283 -0.205863 -0.393307 -0.463276 -0.279430 -0.272945 0.377673 0.299640 -0.127085 -0.124763 0.144949 0.130134 0.160360 0.146073 0.132739 0.138279 0.132286 0.130922 0.138316 0.157405 0.142386 0.159206 0.158394 0.159626 0.142429 -0.00000 0.4951 -3.2649 1.4575 3.6096 -133.0954 -145.0914 -136.7801 1.1793 3.0130 -10.2913 5.2269 -6.7691 1.5422 1.1793 3.0130 -10.2913 33.7985 -29.2150 1.5060 -17.1588 -60.3562 57.9438 0.4040 -1.3417 23.5135 6.7926 -6640.4571 -3676.8205 -1017.9204 -33.2096 87.2966 79.7190 -70.1646 -8.8029 4.0389 -1549.0052 -1299.5731 -796.1076 -183.3101 -16.5754 -15.5935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE ALCAMI 2024-09-08T00:00:00.000 0 Single Point Methoxychlor CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.1339491 RMSD=1.471e-09 Dipole=0.2239334,1.2404851,-0.654057 Quadrupole=3.9103459,-5.9771868,2.0668408,-1.0901989,-2.2714945,-7.155986 PG=C01 [X(C16H15Cl3O2)] 0 -1.4680339809 -3.0266382422 0.7011335774 0 -0.3498217169 -1.9789957109 -1.7792570889 0 1.431873522 -3.0144737583 0.3171117764 0 -4.6876963773 2.4797136108 0.0059684908 0 4.8100768821 2.3403093291 0.3428008922 0 -0.0050270345 -0.6920434868 0.7109645653 0 -1.2407450983 0.1679534372 0.4705522014 0 1.3024204381 0.0672797747 0.5118602306 0 -0.08423185 -2.0824254969 0.0060101962 0 -2.2905350691 0.1511720087 1.3986534393 0 1.9302029604 0.2757527934 -0.7149364114 0 -1.3635344276 1.0034779618 -0.6378703862 0 1.8923613295 0.6393668245 1.6481391812 0 -3.4229608289 0.9303491563 1.2223032032 0 3.1038942149 1.025302879 -0.8167297483 0 -2.4979019581 1.7892861323 -0.8367521513 0 3.0521923723 1.3921990288 1.5658959768 0 -3.5380480553 1.7526633669 0.0962131325 0 3.6705531945 1.5913005999 0.3267476384 0 -4.8677498149 3.3326937199 -1.1178444843 0 5.4896479114 2.5700617611 -0.8851467926 0 -0.0206920659 -0.9771514454 1.7658520982 0 -2.2213683193 -0.4860914731 2.2729908188 0 1.526278252 -0.1574294963 -1.6187215863 0 -0.5621968324 1.0611014892 -1.3624145843 0 1.4308652697 0.49436667 2.6195167196 0 -4.2320439366 0.9186425016 1.9422684356 0 3.5604716566 1.1516501696 -1.7889224802 0 -2.5519247308 2.4234155022 -1.7110101331 0 3.5021172283 1.8301892887 2.4484845461 0 -4.0969060367 4.1106778049 -1.1573378136 0 -5.8428301041 3.7984232005 -0.9843423488 0 -4.8620469526 2.7654051232 -2.0554117202 0 4.8574085546 3.1130654691 -1.5969061466 0 5.8252920211 1.6305489569 -1.3386622004 0 6.356720806 3.1796188579 -0.6358563308