Gaussian 16 GINC-GUADALIX ALCAMI Optimization Diazinon CONF49 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C12H21N2O3PS)] C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3369,-2.1592,.6559;-1.6549,-.2763,.6198;-.4421,.6731,1.2056;-2.0343,.4173,-.7541;-2.8195,.2874,1.5431;1.0069,.106,-.4671;3.2746,.7256,-.3514;2.5011,-.586,-2.2379;2.2545,.1284,-.9375;1.8128,.1456,-3.3896;2.047,-2.0418,-2.1505;.7931,.6975,.6814;3.0461,1.3507,.8073;1.7921,1.3585,1.3873;4.2169,2.028,1.4426;-2.0011,-.2814,-2.0054;-3.1314,-.3036,2.8121;-2.1467,.7405,-3.1054;-4.3723,-1.1574,2.7036;3.5795,-.5563,-2.4058;.7302,.15,-3.2623;2.0352,-.345,-4.3378;2.1465,1.181,-3.4651;2.5868,-2.5813,-1.372;2.2286,-2.5537,-3.0962;.9838,-2.1146,-1.9209;1.5927,1.8452,2.3309;4.635,2.77,.7624;3.951,2.5216,2.3752;5.0055,1.303,1.645;-1.0611,-.8263,-2.0971;-2.814,-1.0098,-2.0318;-2.2923,-.898,3.1814;-3.2796,.528,3.5013;-2.1229,.2396,-4.0731;-3.0893,1.2813,-3.0286;-1.332,1.4636,-3.0799;-4.2028,-2.0026,2.0378;-4.638,-1.5485,3.6863;-5.2179,-.5805,2.3304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489488/Gau-3324788.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489488/" 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 Diazinon CONF49 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 37 38 39 40 32 31 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 -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 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9098 1.6479 1.5851 1.5895 1.3421 1.4335 1.4342 1.3335 1.3094 1.3194 1.3362 1.5041 1.5282 1.5275 1.0918 1.09 1.0906 1.0905 1.0901 1.0907 1.0901 1.3904 1.3816 1.4943 1.0803 1.09 1.0881 1.0901 1.5084 1.0904 1.0919 1.5101 1.0925 1.0903 1.0899 1.0894 1.0897 1.0892 1.0905 1.0896 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.0257 119.1859 117.4309 103.4227 97.3755 99.9548 123.2967 122.5278 121.8098 117.0322 117.6924 110.5056 110.7617 106.3758 111.4413 108.4176 109.172 125.0522 116.765 118.1828 111.1723 110.3647 111.6488 107.8126 107.9559 107.7312 111.4275 110.3774 111.4459 107.7269 107.4304 108.2795 118.9897 118.1383 122.8716 121.4547 116.5334 122.0103 115.8686 121.6659 122.4654 110.1031 112.2405 110.1367 108.648 106.9275 108.6233 107.706 109.6937 109.2113 111.1271 111.2467 107.8408 110.3745 110.8734 105.9315 110.3493 111.4033 107.8034 109.5161 111.6204 111.1198 108.0345 108.0215 108.4103 110.7767 109.7676 111.2844 108.0889 108.8014 108.024 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 60.5878 -71.8231 -173.9514 -7.3286 123.2127 -136.6574 33.4066 -91.0419 163.8663 10.8748 -169.3221 -168.8611 -47.7876 70.2026 -102.7843 19.806 136.4952 -1.7063 178.3296 -178.5481 1.6587 0.4149 -179.6214 0.9528 -179.4987 68.5932 -111.3735 -55.4046 124.6287 -173.9244 6.1089 -63.3163 177.1003 57.309 60.2898 -59.2936 -179.0849 -179.535 60.8816 -58.9096 -60.3501 179.9999 59.6424 176.1893 56.5393 -63.8181 56.4596 -63.1904 176.4521 179.7891 -0.1629 -0.416 179.632 -0.9441 179.0074 179.5323 -0.5162 58.2772 179.4441 -59.397 -122.177 -1.0101 120.1488 179.8735 -60.5361 60.6136 59.7011 179.2914 -59.5589 -60.4741 59.1162 -179.7341 64.425 -176.2849 -56.7559 -58.4718 60.8182 -179.6527 -178.1835 -58.8934 60.6357 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|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 579 A 560 A 880 579 1902.5773704777 40 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= 560 RedAO= T EigKep= 3.49D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.43D-07 NBFU= 559 Berny optimization. local minimum Step number 19 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00327 0.00360 0.00402 0.00552 0.00624 0.00720 0.00848 0.00883 0.01693 0.02058 0.02271 0.02368 0.02600 0.02664 0.03027 0.03151 0.03583 0.04157 0.04735 0.05109 0.05337 0.05541 0.05558 0.05572 0.05624 0.05638 0.05695 0.05757 0.05807 0.05880 0.05896 0.05978 0.06986 0.07187 0.07556 0.11200 0.11413 0.12937 0.13593 0.13741 0.14032 0.14914 0.15628 0.15973 0.15993 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16011 0.16027 0.16052 0.16082 0.16111 0.16339 0.17134 0.18091 0.20272 0.21273 0.21677 0.21903 0.23250 0.23592 0.24159 0.24875 0.24997 0.25046 0.26809 0.27898 0.29659 0.30125 0.30401 0.31479 0.31897 0.32951 0.34435 0.34541 0.34604 0.34630 0.34719 0.34745 0.34750 0.34758 0.34779 0.34797 0.34802 0.34808 0.34819 0.34850 0.34860 0.34869 0.34884 0.34905 0.35019 0.35923 0.36260 0.37112 0.40304 0.40975 0.44155 0.46345 0.47239 0.51261 0.53989 0.54679 0.55892 0.59403 0.61834 0.63539 0.70654 -3.54750188e-09 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 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.65631 3.14588 3.00902 3.01622 2.57043 2.75532 2.75408 2.54511 2.49375 2.51526 2.54873 2.85996 2.90679 2.90576 2.06474 2.06318 2.06634 2.06621 2.06573 2.06648 2.06403 2.63606 2.62254 2.83785 2.04287 2.06592 2.06185 2.06580 2.85864 2.05905 2.06416 2.86336 2.06532 2.06221 2.06666 2.06342 2.06341 2.06258 2.06744 2.06387 2.00231 2.08084 2.06125 1.82729 1.70194 1.73309 2.17047 2.14571 2.11508 2.03266 2.05234 1.93083 1.93452 1.84904 1.94750 1.89599 1.90272 2.18548 2.04041 2.05729 1.93351 1.92352 1.94179 1.88962 1.88665 1.88715 1.94006 1.92281 1.93732 1.88749 1.87906 1.89549 2.08170 2.04931 2.15211 2.11707 2.03374 2.13236 2.02646 2.11010 2.14661 1.91547 1.95420 1.91602 1.90357 1.86868 1.90384 1.86588 1.89211 1.88802 1.95482 1.95691 1.90359 1.90881 1.91526 1.83937 1.94231 1.95769 1.89748 1.91181 1.93518 1.92899 1.89585 1.89527 1.89596 1.92468 1.91725 1.92809 1.89806 1.90015 1.89504 1.04600 -1.26769 -3.04300 -0.25814 2.00997 -2.52149 0.85356 -1.29802 3.12965 0.28937 -2.86354 -2.94917 -0.83867 1.22330 -1.93548 0.19973 2.23992 -0.02208 3.12024 -3.13326 0.02036 0.00743 -3.13489 0.00949 -3.13826 1.14758 -1.99334 -1.02228 2.11998 -3.08391 0.05835 -1.08592 3.10638 1.01324 1.07651 -1.01437 -3.10752 -3.10858 1.08372 -1.00942 -1.03450 -3.12647 1.05649 3.08834 0.99637 -1.10385 0.99421 -1.09777 3.08520 -3.13494 0.01046 -0.00517 3.14024 -0.01048 3.12720 3.13762 -0.00788 1.02560 -3.14104 -1.02376 -2.12221 -0.00566 2.11161 -3.13587 -1.04373 1.05976 1.07719 -3.11386 -1.01037 -1.06955 1.02259 3.12608 1.11402 -3.07741 -0.98726 -1.00491 1.08684 -3.10619 -3.13504 -1.04329 1.04687 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00024 0.00009 0.00023 0.00009 0.00021 0.00007 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00006 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00012 0.00011 0.00011 -0.00007 -0.00005 -0.00004 -0.00000 0.00001 -0.00002 -0.00009 -0.00009 -0.00004 -0.00004 -0.00003 -0.00033 -0.00037 -0.00033 0.00004 -0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00019 0.00015 0.00020 0.00016 0.00017 0.00013 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00012 0.00012 0.00012 0.00013 0.00013 0.00014 0.00009 0.00009 0.00007 0.00008 0.00009 0.00007 0.00008 0.00008 0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00003 3.65633 3.14588 3.00903 3.01622 2.57044 2.75530 2.75405 2.54509 2.49376 2.51527 2.54872 2.85995 2.90681 2.90575 2.06473 2.06317 2.06634 2.06621 2.06573 2.06648 2.06403 2.63603 2.62254 2.83785 2.04287 2.06592 2.06185 2.06580 2.85865 2.05905 2.06416 2.86338 2.06532 2.06221 2.06665 2.06342 2.06341 2.06258 2.06743 2.06387 2.00230 2.08083 2.06125 1.82733 1.70194 1.73308 2.17046 2.14570 2.11508 2.03263 2.05233 1.93081 1.93454 1.84904 1.94749 1.89598 1.90274 2.18550 2.04042 2.05726 1.93349 1.92351 1.94178 1.88963 1.88666 1.88717 1.94006 1.92280 1.93731 1.88750 1.87908 1.89549 2.08169 2.04930 2.15213 2.11708 2.03373 2.13236 2.02646 2.11009 2.14663 1.91547 1.95419 1.91601 1.90357 1.86869 1.90385 1.86587 1.89212 1.88802 1.95483 1.95690 1.90359 1.90877 1.91528 1.83940 1.94228 1.95769 1.89749 1.91181 1.93515 1.92898 1.89586 1.89529 1.89596 1.92465 1.91726 1.92808 1.89807 1.90015 1.89506 1.04613 -1.26758 -3.04289 -0.25821 2.00993 -2.52154 0.85356 -1.29800 3.12963 0.28928 -2.86363 -2.94921 -0.83871 1.22327 -1.93581 0.19936 2.23958 -0.02204 3.12024 -3.13328 0.02034 0.00740 -3.13488 0.00949 -3.13824 1.14777 -1.99319 -1.02208 2.12014 -3.08374 0.05848 -1.08603 3.10627 1.01313 1.07640 -1.01448 -3.10762 -3.10868 1.08362 -1.00952 -1.03461 -3.12659 1.05639 3.08825 0.99627 -1.10394 0.99412 -1.09786 3.08511 -3.13496 0.01047 -0.00518 3.14025 -0.01046 3.12721 3.13762 -0.00789 1.02572 -3.14092 -1.02364 -2.12207 -0.00553 2.11175 -3.13578 -1.04364 1.05983 1.07727 -3.11378 -1.01031 -1.06947 1.02267 3.12614 1.11395 -3.07749 -0.98731 -1.00497 1.08679 -3.10622 -3.13509 -1.04334 1.04684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001138 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.388794e-09 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 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9348 1.6647 1.5923 1.5961 1.3602 1.4581 1.4574 1.3468 1.3196 1.331 1.3487 1.5134 1.5382 1.5377 1.0926 1.0918 1.0935 1.0934 1.0931 1.0935 1.0922 1.3949 1.3878 1.5017 1.081 1.0932 1.0911 1.0932 1.5127 1.0896 1.0923 1.5152 1.0929 1.0913 1.0936 1.0919 1.0919 1.0915 1.094 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.7237 119.2234 118.1011 104.6959 97.5141 99.2988 124.3589 122.9401 121.1853 116.4626 117.5906 110.6286 110.84 105.9422 111.5837 108.6325 109.0179 125.219 116.9069 117.874 110.7819 110.2095 111.2561 108.267 108.097 108.126 111.1575 110.1687 111.0 108.1451 107.6624 108.6036 119.2727 117.417 123.3069 121.2994 116.5247 122.175 116.1077 120.9001 122.9918 109.7486 111.9675 109.7801 109.0664 107.0677 109.082 106.9072 108.4101 108.1754 112.0031 112.1227 109.0678 109.3667 109.7361 105.388 111.2859 112.1674 108.7175 109.5388 110.8774 110.5229 108.6242 108.5912 108.6304 110.2762 109.8505 110.4712 108.7507 108.8703 108.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 59.9316 -72.6333 -174.3509 -14.7904 115.1631 -144.4709 48.9053 -74.3708 179.3159 16.5798 -164.0689 -168.9749 -48.0524 70.0901 -110.8946 11.4436 128.3378 -1.2651 178.7764 -179.5224 1.1665 0.4256 -179.6162 0.5439 -179.8088 65.7517 -114.2099 -58.5724 121.4659 -176.695 3.3433 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0429129801 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 0 0 0 0 283.17876099999984 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0.4256625 0.2243936 0.1761310 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 1.10D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 2.14354392e-02 -3.36948623e-01 -4.80848651e-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 37 38 39 40 16 15 8 8 8 7 7 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 1 1 1 1 1 1 0.002749539 -0.014579852 0.000215428 -0.002851870 0.004404936 0.000636121 -0.007444063 0.003433858 0.008247972 -0.000847720 0.006114326 0.001810295 -0.002488174 0.004568585 -0.004088295 -0.008692475 -0.004889986 -0.006581693 0.011445418 0.000209789 -0.004708805 0.002688934 -0.000775687 -0.001606113 0.001137249 -0.003310771 -0.005909752 -0.002155652 0.002019974 -0.003834421 -0.000911765 -0.004618000 -0.000569741 0.007862214 0.003970862 0.002586679 0.001893435 0.003946220 0.006080947 -0.001402797 0.002510636 0.004804675 0.002649025 0.002094902 0.002458093 0.000305046 -0.005345617 -0.010676188 -0.002106058 -0.001870084 0.011610105 -0.000169116 0.002256888 -0.002526564 -0.003053697 -0.002478889 0.000067735 0.000822233 0.000179536 0.000376071 -0.001299753 -0.000105719 0.000924177 0.000585823 -0.001222055 -0.001714232 0.000805602 0.001974314 0.000329669 0.001106879 -0.000733008 0.001834261 0.000561749 -0.000741712 -0.002025272 -0.001378625 0.000591183 0.000456805 -0.001199309 -0.000156983 0.000411068 0.000616410 0.001157100 -0.001845465 -0.001002687 0.000841333 0.001841103 0.001358744 -0.001789786 -0.000078098 0.001096098 0.000584431 0.001577888 -0.001368554 -0.000373122 0.001092655 0.001471324 0.000145106 -0.001231542 -0.000157208 0.001740945 -0.000201434 0.000111443 -0.001578761 -0.002184173 -0.001675294 0.000658737 0.001317049 0.001352341 0.000916596 0.001081286 0.000704282 -0.000816455 -0.001364538 -0.000360686 -0.000779560 0.002521563 -0.000758284 0.001845791 -0.001135318 0.014579852 0.003484981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1545.06119604886 -1545.06119649336 -0.000000444498 -1545.06119649511 -0.000000001749 -1545.06119649731 -0.000000002196 -1545.06119649771 -0.000000000402 -1545.06119649758 0.000000000131 -1545.06119649770 -0.000000000122 -1545.06119649771 -0.000000000010 -1545.06119649770 0.000000000010 -1545.06119650 9 1.540588429409e+03 -7.406768593666e+03 2.436346967924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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) PT41409.300S 2024-09-20T19:11:54.000 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 37 38 39 40 S P O O O N N 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 H H H H H H -0.163570 0.006930 -0.072125 0.012441 0.047105 0.197374 0.026969 0.222331 -0.890207 -0.458928 -0.508057 -0.198459 0.096227 -0.008507 -0.143062 -0.255322 -0.232416 -0.491581 -0.476659 0.153394 0.145471 0.138179 0.144960 0.143863 0.130405 0.165284 0.131109 0.161676 0.139286 0.163278 0.183526 0.187771 0.203800 0.166889 0.152345 0.156203 0.159212 0.171471 0.140525 0.150871 -0.00000 -88.80847 -77.20975 -19.18054 -19.16164 -19.16013 -14.32318 -14.31495 -10.29546 -10.25316 -10.24169 -10.23950 -10.23618 -10.19233 -10.18190 -10.17966 -10.17133 -10.16950 -10.16399 -10.15920 -7.89649 -6.68959 -5.86099 -5.85311 -5.85288 -4.85219 -4.85133 -4.84986 -1.11657 -1.07092 -1.04711 -0.99526 -0.90006 -0.83095 -0.79558 -0.78205 -0.76719 -0.74589 -0.72893 -0.68887 -0.67487 -0.66661 -0.64930 -0.63230 -0.58933 -0.58113 -0.55704 -0.54302 -0.52328 -0.49781 -0.48971 -0.48458 -0.47557 -0.46456 -0.45352 -0.44691 -0.43952 -0.43507 -0.42694 -0.42214 -0.41734 -0.41288 -0.40366 -0.39908 -0.39583 -0.38851 -0.38449 -0.37802 -0.37567 -0.36364 -0.35281 -0.34772 -0.34365 -0.33783 -0.33028 -0.31748 -0.31008 -0.30421 -0.27765 -0.26986 -0.24983 -0.24483 -0.04390 -0.03519 -0.00428 0.00488 0.00680 0.01741 0.01840 0.02400 0.02611 0.03075 0.03665 0.03741 0.04026 0.04104 0.04478 0.04942 0.05274 0.05562 0.05932 0.06509 0.06836 0.07078 0.07350 0.07667 0.07962 0.08066 0.08196 0.08699 0.09034 0.09403 0.09664 0.10132 0.10472 0.10899 0.11207 0.11510 0.11710 0.11799 0.12411 0.12579 0.12823 0.13265 0.13532 0.13948 0.14377 0.14712 0.15057 0.15430 0.15620 0.16431 0.16793 0.17023 0.17270 0.17887 0.17979 0.18159 0.18685 0.18843 0.19186 0.19585 0.19920 0.19943 0.20422 0.20489 0.20922 0.21362 0.21766 0.22229 0.22314 0.22559 0.22754 0.23094 0.23501 0.23650 0.23834 0.24114 0.24188 0.24949 0.25505 0.25643 0.26413 0.26677 0.26702 0.27016 0.27294 0.27401 0.28440 0.28936 0.29163 0.29399 0.29874 0.30064 0.30398 0.30876 0.31219 0.32180 0.32322 0.32798 0.33248 0.33578 0.33908 0.34546 0.34604 0.34754 0.35774 0.36059 0.36885 0.37392 0.37450 0.38293 0.38966 0.39220 0.39387 0.39891 0.40435 0.40994 0.41652 0.42178 0.42827 0.43206 0.44021 0.44211 0.45309 0.45669 0.46177 0.47028 0.47310 0.48318 0.48812 0.49932 0.50635 0.50918 0.51535 0.53132 0.53858 0.54246 0.54844 0.55179 0.56113 0.56879 0.58235 0.58573 0.59100 0.60504 0.60680 0.60838 0.61270 0.62078 0.62477 0.62967 0.63489 0.64220 0.64627 0.64973 0.65871 0.66776 0.67080 0.67298 0.68427 0.68710 0.69619 0.70151 0.70682 0.70987 0.71245 0.71584 0.72180 0.72456 0.73185 0.73704 0.74568 0.74824 0.75284 0.76170 0.76572 0.77721 0.78119 0.79172 0.81207 0.81409 0.82418 0.82875 0.84670 0.85966 0.86357 0.86646 0.87662 0.89520 0.90469 0.91392 0.92224 0.92768 0.93969 0.94243 0.95691 0.96117 0.97296 0.98036 0.98284 0.99047 0.99671 0.99942 1.00615 1.01177 1.01937 1.02772 1.03619 1.06204 1.07388 1.07978 1.10140 1.11229 1.11697 1.13734 1.14802 1.15082 1.17074 1.17310 1.18485 1.19071 1.20839 1.20930 1.23716 1.24623 1.24807 1.26194 1.27098 1.28054 1.28361 1.29306 1.30376 1.33155 1.34285 1.35660 1.37494 1.38639 1.39867 1.41047 1.44536 1.44834 1.45460 1.46271 1.46528 1.47010 1.47982 1.49245 1.50489 1.52529 1.52906 1.53690 1.54323 1.54793 1.55266 1.55488 1.55743 1.55821 1.56128 1.57130 1.58019 1.59252 1.59831 1.60236 1.60608 1.61625 1.62787 1.63054 1.63960 1.64291 1.65607 1.65810 1.66491 1.66987 1.68017 1.68553 1.70204 1.70950 1.71454 1.73103 1.74008 1.74875 1.75302 1.75664 1.76481 1.77034 1.78371 1.79301 1.80318 1.80927 1.82017 1.82213 1.82904 1.85320 1.85776 1.85976 1.87038 1.87297 1.88073 1.89411 1.90744 1.94217 1.95201 1.95971 1.97434 1.97937 1.99236 2.02100 2.02525 2.03052 2.03371 2.04524 2.05963 2.07137 2.09772 2.10776 2.11800 2.12376 2.13512 2.15297 2.16487 2.16627 2.18844 2.22127 2.23844 2.26436 2.27561 2.28474 2.28933 2.30792 2.30847 2.32510 2.33502 2.35092 2.36268 2.37322 2.43508 2.44646 2.45286 2.45868 2.46960 2.47576 2.48355 2.49225 2.49794 2.50794 2.51277 2.51582 2.52863 2.53300 2.53832 2.56068 2.56828 2.57403 2.57935 2.59083 2.59769 2.60968 2.61514 2.62369 2.62636 2.64338 2.65401 2.66423 2.67090 2.68894 2.69433 2.69953 2.70572 2.71462 2.72843 2.73933 2.75731 2.77161 2.77624 2.78863 2.79963 2.82700 2.83874 2.84297 2.85307 2.86499 2.87534 2.87798 2.88869 2.89702 2.91125 2.92232 2.94129 2.95545 2.96310 2.98708 2.99578 3.00473 3.00841 3.01479 3.02128 3.07604 3.08655 3.10113 3.12339 3.13663 3.15099 3.16666 3.22621 3.25546 3.26727 3.28201 3.33046 3.34918 3.41146 3.46535 3.48154 3.49678 3.55666 3.71387 3.78552 3.78676 3.79171 3.80187 3.81260 3.81288 3.81540 3.81578 3.81951 3.82524 3.83431 3.86622 3.90138 3.95896 3.97960 3.98152 3.98899 4.01711 4.05837 4.17336 4.21781 4.22442 4.23273 4.29367 4.32883 4.49752 4.56788 4.94664 5.03627 5.07214 5.09219 5.11558 5.13849 5.20657 5.32064 5.43515 5.52913 5.72505 7.24485 8.01988 13.96979 14.02030 14.04789 17.38007 17.43078 17.51404 23.73732 23.84439 23.84902 23.85922 23.90569 23.93327 23.96597 23.97296 23.97839 23.98180 24.00794 24.10301 35.63844 35.72034 49.90439 49.92215 49.95230 163.36531 189.22218 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 37 38 39 40 S P O O O N N 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 H H H H H H -0.149036 0.098552 -0.075156 0.027680 0.028608 0.202201 0.040493 -0.054535 -0.805548 -0.465258 -0.498270 0.640288 0.395052 -0.978205 -0.214180 -0.270070 -0.170997 -0.531108 -0.544368 0.154610 0.146219 0.138113 0.144968 0.145016 0.132637 0.163024 0.132972 0.163204 0.140284 0.164158 0.180841 0.195569 0.202685 0.174586 0.153290 0.158624 0.162999 0.174376 0.141383 0.154297 -0.00000 -9.30697855e-02 -4.66376671e-01 -5.60858826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2366 -1.1854 -1.4256 1.8691 -126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090 -1.1629 12.4271 -11.2642 -3.7949 -0.3500 0.5090 74.1035 -13.7831 -13.6212 0.5757 -27.5611 -5.9693 -6.6861 -1.4570 -13.9831 -7.2142 -5405.6843 -2555.9450 -946.1976 -120.4244 -8.2499 56.1266 8.3701 -26.0175 -5.8604 -1239.2771 -1084.6459 -613.9302 16.9302 -10.3477 1.1523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1545.0611965 1.194E-9 4.241E-6 -1.868027,-7.0837769,8.9518039,1.7040672,0.6134935,4.0139425 C01 [X(C12H21N2O3P1S1)] 0.0993271 0.6713612 0.2830901 -0.000000621 -0.000006970 0.000001004 -0.000001724 0.000014407 -0.000002480 -0.000001258 -0.000004307 0.000013221 -0.000005235 -0.000001098 -0.000002334 0.000000480 -0.000006756 -0.000002501 0.000009196 -0.000002542 -0.000002617 0.000001414 0.000002953 0.000008064 0.000004494 -0.000004026 0.000008256 -0.000017500 0.000003423 -0.000003204 -0.000003827 0.000005370 -0.000005813 -0.000001838 -0.000000193 -0.000002435 0.000016623 0.000005362 -0.000000828 -0.000002228 -0.000005264 -0.000005855 -0.000005396 -0.000001285 -0.000007108 0.000002598 0.000000120 0.000000935 0.000003182 -0.000003536 0.000008420 0.000008584 0.000002741 -0.000003930 -0.000000423 0.000003838 -0.000006277 -0.000003996 -0.000002530 0.000003744 -0.000002430 0.000000760 -0.000001422 0.000002948 0.000000387 0.000000217 -0.000000356 0.000001986 0.000002351 -0.000001032 -0.000001198 0.000000714 -0.000000380 0.000002121 -0.000003309 -0.000001151 0.000002358 0.000000441 0.000000935 0.000001621 -0.000001101 -0.000000539 -0.000001374 -0.000000411 -0.000001435 -0.000001200 0.000000991 0.000000783 -0.000001894 -0.000002038 -0.000001633 0.000000865 -0.000002133 -0.000001859 0.000000293 -0.000000181 0.000000657 0.000002211 -0.000000312 -0.000001594 -0.000002545 0.000001332 0.000000756 -0.000003020 0.000000408 -0.000001970 0.000002571 0.000003602 0.000001042 -0.000000226 0.000002393 -0.000001485 -0.000001034 0.000001371 0.000001909 0.000001049 0.000000001 0.000001686 -0.000001677 -0.000002616 0.000002618 -0.000001762 0.000001438 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4096,-2.2702,.6355;-1.7749,-.3734,.5263;-.5639,.6041,1.1172;-2.1583,.2647,-.8814;-2.9674,.2147,1.4093;.9587,.1016,-.5489;3.2467,.6957,-.2934;2.5425,-.4792,-2.3106;2.2383,.1466,-.9667;1.8492,.3006,-3.4409;2.1477,-1.9653,-2.324;.7077,.6275,.6351;2.9706,1.2448,.9072;1.6847,1.2287,1.4288;4.1248,1.8613,1.644;-1.9504,-.4266,-2.1482;-3.0828,-.1007,2.8275;-2.1735,.59,-3.2459;-4.2899,-.9896,3.048;3.624,-.3969,-2.4421;.7642,.2693,-3.3242;2.1023,-.1356,-4.4111;2.16,1.3488,-3.4477;2.6849,-2.5231,-1.5525;2.3861,-2.41,-3.2941;1.0785,-2.0879,-2.1377;1.4353,1.6488,2.3932;4.5725,2.6509,1.0348;3.819,2.2814,2.6034;4.8995,1.1089,1.814;-.9363,-.8249,-2.1605;-2.6599,-1.2552,-2.2046;-2.1658,-.5838,3.174;-3.1831,.8623,3.331;-2.0333,.1132,-4.2201;-3.1855,.9973,-3.1994;-1.4617,1.4132,-3.1557;-4.1545,-1.9449,2.5377;-4.4223,-1.1779,4.1175;-5.193,-.5094,2.6649; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Diazinon CONF49 gas EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] 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 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4096,-2.2702,.6355;-1.7749,-.3734,.5263;-.5639,.6041,1.1172;-2.1583,.2647,-.8814;-2.9674,.2147,1.4093;.9587,.1016,-.5489;3.2467,.6957,-.2934;2.5425,-.4792,-2.3106;2.2383,.1466,-.9667;1.8492,.3006,-3.4409;2.1477,-1.9653,-2.324;.7077,.6275,.6351;2.9706,1.2448,.9072;1.6847,1.2287,1.4288;4.1248,1.8613,1.644;-1.9504,-.4266,-2.1482;-3.0828,-.1007,2.8275;-2.1735,.59,-3.2459;-4.2899,-.9896,3.048;3.624,-.3969,-2.4421;.7642,.2693,-3.3242;2.1023,-.1356,-4.4111;2.16,1.3488,-3.4477;2.6849,-2.5231,-1.5525;2.3861,-2.41,-3.2941;1.0785,-2.0879,-2.1377;1.4353,1.6488,2.3932;4.5725,2.6509,1.0348;3.819,2.2814,2.6034;4.8995,1.1089,1.814;-.9363,-.8249,-2.1605;-2.6599,-1.2552,-2.2046;-2.1658,-.5838,3.174;-3.1831,.8623,3.331;-2.0333,.1132,-4.2201;-3.1855,.9973,-3.1994;-1.4617,1.4132,-3.1557;-4.1545,-1.9449,2.5377;-4.4223,-1.1779,4.1175;-5.193,-.5094,2.6649; Optimization Diazinon CONF49 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 37 38 39 40 32 31 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9348 1.6647 1.5923 1.5961 1.3602 1.4581 1.4574 1.3468 1.3196 1.331 1.3487 1.5134 1.5382 1.5377 1.0926 1.0918 1.0935 1.0934 1.0931 1.0935 1.0922 1.3949 1.3878 1.5017 1.081 1.0932 1.0911 1.0932 1.5127 1.0896 1.0923 1.5152 1.0929 1.0913 1.0936 1.0919 1.0919 1.0915 1.094 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.7237 119.2234 118.1011 104.6959 97.5141 99.2988 124.3589 122.9401 121.1853 116.4626 117.5906 110.6286 110.84 105.9422 111.5837 108.6325 109.0179 125.219 116.9069 117.874 110.7819 110.2095 111.2561 108.267 108.097 108.126 111.1575 110.1687 111.0 108.1451 107.6624 108.6036 119.2727 117.417 123.3069 121.2994 116.5247 122.175 116.1077 120.9001 122.9918 109.7486 111.9675 109.7801 109.0664 107.0677 109.082 106.9072 108.4101 108.1754 112.0031 112.1227 109.0678 109.3667 109.7361 105.388 111.2859 112.1674 108.7175 109.5388 110.8774 110.5229 108.6242 108.5912 108.6304 110.2762 109.8505 110.4712 108.7507 108.8703 108.5778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 59.9316 -72.6333 -174.3509 -14.7904 115.1631 -144.4709 48.9053 -74.3708 179.3159 16.5798 -164.0689 -168.9749 -48.0524 70.0901 -110.8946 11.4436 128.3378 -1.2651 178.7764 -179.5224 1.1665 0.4256 -179.6162 0.5439 -179.8088 65.7517 -114.2099 -58.5724 121.4659 -176.695 3.3433 -62.2187 177.9827 58.0544 61.6794 -58.1193 -178.0475 -178.1086 62.0928 -57.8355 -59.2722 -179.1337 60.5327 176.9491 57.0876 -63.246 56.9638 -62.8977 176.7687 -179.6191 0.5995 -0.2961 179.9225 -0.6007 179.1756 179.7721 -0.4516 58.7625 -179.9682 -58.6574 -121.5936 -0.3242 120.9866 -179.672 -59.8015 60.7198 61.7182 -178.4112 -57.89 -61.2806 58.5899 179.1112 63.8287 -176.3229 -56.5659 -57.577 62.2715 -177.9715 -179.6243 -59.7758 59.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00106 0.00197 0.00231 0.00249 0.00279 0.00284 0.00305 0.00503 0.00656 0.00997 0.01498 0.02027 0.02109 0.02676 0.02731 0.03566 0.04102 0.04258 0.04354 0.04383 0.04459 0.04471 0.04485 0.04524 0.04548 0.04598 0.04612 0.04620 0.04663 0.05010 0.05471 0.05708 0.06105 0.06181 0.06605 0.09539 0.09583 0.10692 0.11247 0.11915 0.12063 0.12297 0.12313 0.12325 0.12416 0.12473 0.12505 0.12954 0.13076 0.13289 0.13362 0.14081 0.14183 0.14449 0.14552 0.14990 0.15202 0.15850 0.16475 0.16593 0.16668 0.16942 0.17287 0.18314 0.19892 0.20607 0.21767 0.22172 0.23007 0.23590 0.24133 0.25193 0.26897 0.27980 0.28298 0.28463 0.29098 0.29967 0.30849 0.31344 0.31408 0.31917 0.32084 0.33093 0.33134 0.33262 0.33283 0.33331 0.33349 0.33444 0.33491 0.33577 0.33662 0.33693 0.33864 0.34064 0.34190 0.34274 0.34346 0.34394 0.34433 0.34906 0.35107 0.36365 0.37497 0.38996 0.42040 0.43844 0.45838 0.49673 0.52061 0.56958 0.71832 Angle between quadratic step and forces= 78.64 degrees. 1 2 0.00099591 0.00000078 0.00000045 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 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.65631 3.14588 3.00902 3.01622 2.57043 2.75532 2.75408 2.54511 2.49375 2.51526 2.54873 2.85996 2.90679 2.90576 2.06474 2.06318 2.06634 2.06621 2.06573 2.06648 2.06403 2.63606 2.62254 2.83785 2.04287 2.06592 2.06185 2.06580 2.85864 2.05905 2.06416 2.86336 2.06532 2.06221 2.06666 2.06342 2.06341 2.06258 2.06744 2.06387 2.00231 2.08084 2.06125 1.82729 1.70194 1.73309 2.17047 2.14571 2.11508 2.03266 2.05234 1.93083 1.93452 1.84904 1.94750 1.89599 1.90272 2.18548 2.04041 2.05729 1.93351 1.92352 1.94179 1.88962 1.88665 1.88715 1.94006 1.92281 1.93732 1.88749 1.87906 1.89549 2.08170 2.04931 2.15211 2.11707 2.03374 2.13236 2.02646 2.11010 2.14661 1.91547 1.95420 1.91602 1.90357 1.86868 1.90384 1.86588 1.89211 1.88802 1.95482 1.95691 1.90359 1.90881 1.91526 1.83937 1.94231 1.95769 1.89748 1.91181 1.93518 1.92899 1.89585 1.89527 1.89596 1.92468 1.91725 1.92809 1.89806 1.90015 1.89504 1.04600 -1.26769 -3.04300 -0.25814 2.00997 -2.52149 0.85356 -1.29802 3.12965 0.28937 -2.86354 -2.94917 -0.83867 1.22330 -1.93548 0.19973 2.23992 -0.02208 3.12024 -3.13326 0.02036 0.00743 -3.13489 0.00949 -3.13826 1.14758 -1.99334 -1.02228 2.11998 -3.08391 0.05835 -1.08592 3.10638 1.01324 1.07651 -1.01437 -3.10752 -3.10858 1.08372 -1.00942 -1.03450 -3.12647 1.05649 3.08834 0.99637 -1.10385 0.99421 -1.09777 3.08520 -3.13494 0.01046 -0.00517 3.14024 -0.01048 3.12720 3.13762 -0.00788 1.02560 -3.14104 -1.02376 -2.12221 -0.00566 2.11161 -3.13587 -1.04373 1.05976 1.07719 -3.11386 -1.01037 -1.06955 1.02259 3.12608 1.11402 -3.07741 -0.98726 -1.00491 1.08684 -3.10619 -3.13504 -1.04329 1.04687 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00009 -0.00000 -0.00001 -0.00004 0.00002 -0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00012 0.00003 0.00010 -0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00060 0.00055 0.00054 0.00003 0.00011 0.00012 0.00013 0.00010 0.00009 -0.00098 -0.00094 0.00010 0.00011 0.00012 -0.00142 -0.00154 -0.00144 -0.00002 0.00001 0.00009 0.00005 -0.00002 -0.00005 0.00004 0.00011 0.00069 0.00072 0.00069 0.00072 0.00061 0.00064 -0.00015 -0.00014 -0.00014 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00011 0.00097 0.00091 0.00097 0.00104 0.00098 0.00104 0.00010 0.00010 0.00008 0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 -0.00011 -0.00012 -0.00008 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00009 -0.00000 -0.00001 -0.00004 0.00002 -0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00012 0.00003 0.00010 -0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00060 0.00055 0.00054 0.00003 0.00011 0.00012 0.00013 0.00010 0.00009 -0.00098 -0.00094 0.00010 0.00011 0.00012 -0.00142 -0.00154 -0.00144 -0.00002 0.00001 0.00009 0.00005 -0.00002 -0.00005 0.00004 0.00011 0.00069 0.00072 0.00069 0.00072 0.00061 0.00064 -0.00015 -0.00014 -0.00014 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00011 0.00097 0.00091 0.00097 0.00104 0.00098 0.00104 0.00010 0.00010 0.00008 0.00008 0.00008 0.00006 0.00008 0.00008 0.00006 -0.00011 -0.00012 -0.00008 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 3.65633 3.14589 3.00902 3.01621 2.57044 2.75531 2.75406 2.54507 2.49375 2.51527 2.54871 2.85994 2.90682 2.90574 2.06473 2.06317 2.06634 2.06620 2.06572 2.06648 2.06402 2.63603 2.62254 2.83785 2.04287 2.06593 2.06185 2.06578 2.85865 2.05905 2.06416 2.86336 2.06532 2.06222 2.06665 2.06342 2.06340 2.06258 2.06742 2.06386 2.00235 2.08085 2.06118 1.82729 1.70195 1.73309 2.17048 2.14569 2.11508 2.03265 2.05234 1.93077 1.93461 1.84904 1.94749 1.89596 1.90274 2.18548 2.04045 2.05726 1.93349 1.92351 1.94178 1.88962 1.88667 1.88716 1.94006 1.92280 1.93733 1.88749 1.87906 1.89549 2.08172 2.04929 2.15213 2.11708 2.03374 2.13235 2.02645 2.11010 2.14663 1.91545 1.95420 1.91603 1.90353 1.86869 1.90389 1.86587 1.89213 1.88802 1.95483 1.95690 1.90359 1.90869 1.91529 1.83946 1.94226 1.95771 1.89751 1.91183 1.93515 1.92898 1.89586 1.89529 1.89596 1.92464 1.91728 1.92810 1.89806 1.90014 1.89505 1.04661 -1.26714 -3.04245 -0.25811 2.01008 -2.52137 0.85369 -1.29791 3.12975 0.28839 -2.86448 -2.94907 -0.83857 1.22342 -1.93690 0.19819 2.23848 -0.02210 3.12025 -3.13317 0.02041 0.00741 -3.13495 0.00953 -3.13815 1.14828 -1.99261 -1.02159 2.12070 -3.08330 0.05900 -1.08607 3.10624 1.01310 1.07642 -1.01445 -3.10760 -3.10867 1.08364 -1.00950 -1.03460 -3.12657 1.05639 3.08827 0.99630 -1.10393 0.99416 -1.09781 3.08515 -3.13502 0.01041 -0.00520 3.14023 -0.01050 3.12717 3.13753 -0.00799 1.02657 -3.14013 -1.02279 -2.12117 -0.00468 2.11265 -3.13577 -1.04363 1.05984 1.07727 -3.11378 -1.01031 -1.06946 1.02267 3.12614 1.11391 -3.07753 -0.98734 -1.00495 1.08679 -3.10620 -3.13509 -1.04335 1.04685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.004988 0.000996 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.450869e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1884.8144381950 40 40 40 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 -0.0424383592 0.000000 1.934835 0.000000 3.034666 1.664726 0.000000 3.047500 1.592303 2.579082 0.000000 3.033227 1.596117 2.452313 2.429886 0.000000 3.554863 2.975626 2.312354 3.138928 4.388842 0.000000 5.598243 5.199164 4.064330 5.453932 6.461080 2.377633 0.000000 5.244624 5.167113 4.751143 4.969247 6.684179 2.439096 2.438367 0.000000 4.659951 4.313381 3.521968 4.399022 5.722709 1.346812 1.331016 1.513425 0.000000 5.817721 5.415441 5.166406 4.755301 6.836079 3.032499 3.466364 1.538206 2.509353 0.000000 4.637431 5.103445 5.079033 5.059206 6.697324 2.972600 3.523048 1.537662 2.512102 2.543744 0.000000 3.588902 2.679067 1.360211 3.262744 3.778472 1.319634 2.704211 3.642539 2.267006 4.245364 4.189512 0.000000 5.622739 5.028305 3.598265 5.519563 6.047614 2.734060 1.348731 3.675577 2.292064 4.588557 4.628396 2.361278 0.000000 4.737765 3.917943 2.354447 4.586387 4.761388 2.389344 2.385334 4.199542 2.686192 4.960080 4.949675 1.394942 1.387789 0.000000 6.979693 6.407046 4.882849 6.957339 7.284665 4.234385 2.425549 4.860157 3.648931 5.785363 5.856330 3.770481 1.501725 2.529961 0.000000 3.382358 2.680711 3.694283 1.458053 3.755164 3.361497 5.631151 4.496142 4.389777 4.078904 4.380998 3.990439 6.028747 5.361823 7.518256 0.000000 3.508783 2.660944 3.125169 3.839768 1.457398 5.270201 7.101874 7.628067 6.539958 7.986160 7.574481 4.439095 6.491683 5.143225 7.563066 5.113301 0.000000 4.881603 3.913580 4.650556 2.386872 4.737333 4.162050 6.173031 4.925227 4.985494 4.037805 5.104116 4.833690 6.643686 6.094765 8.074394 1.512727 6.179824 0.000000 3.969443 3.614416 4.488985 4.642915 2.425802 6.455731 8.414592 8.698086 7.747648 9.025474 8.441144 5.780501 7.892464 6.575615 8.994813 5.726266 1.515227 6.825511 0.000000 6.190155 6.161201 5.586564 6.025682 7.658623 3.307041 2.439938 1.092611 2.095859 2.152628 2.157115 4.361542 3.786822 4.624685 4.695420 5.582266 8.534525 5.935543 9.650014 0.000000 5.182008 4.656786 4.647766 3.808950 6.027720 2.787087 3.940847 2.179407 2.783151 1.091788 2.812082 3.975781 4.870777 4.935439 6.205756 3.039121 7.264911 2.956110 8.229984 3.066025 0.000000 6.508328 6.282291 6.182109 5.547275 7.726723 4.034920 4.353893 2.173437 3.458679 1.093463 2.775947 5.290651 5.562730 6.011698 6.689020 4.650842 8.904171 4.490704 9.860426 2.502154 1.770893 0.000000 6.520164 5.851697 5.367787 5.139025 7.153164 3.376672 3.399607 2.186564 2.758114 1.093392 3.499487 4.392997 4.430960 4.901124 5.481709 4.662287 8.304627 4.404023 9.447974 2.490432 1.768934 1.770614 0.000000 4.649279 5.369608 5.240405 5.628387 6.943802 3.297863 3.501709 2.184655 2.769531 3.498237 1.093137 4.315226 4.508752 4.895392 5.613766 5.122143 7.636682 6.013558 8.494935 2.488818 3.824337 3.769801 4.342779 0.000000 5.465234 6.004803 6.103094 5.798898 7.594189 3.985181 4.403468 2.172494 3.460548 2.767148 1.093536 5.242337 5.599126 6.003198 6.756660 4.904364 8.527399 5.458241 9.317154 2.512136 3.132143 2.549737 3.768798 1.770682 0.000000 3.730220 4.263640 4.532049 4.194044 5.852597 2.707875 3.981385 2.182004 2.776673 2.827934 1.092239 3.898673 4.894775 4.907943 6.259264 3.454615 6.776368 4.355981 7.544386 3.071138 2.657597 3.166702 3.833700 1.764215 1.775072 0.000000 5.151869 4.228525 2.591605 5.054974 4.733819 3.358137 3.377407 5.280141 3.766922 6.002101 5.985018 2.159478 2.174498 1.081040 2.799938 6.032809 4.864473 6.778173 6.337876 5.688170 5.919579 7.065928 5.893326 5.876617 7.051472 5.883852 0.000000 7.756505 7.049520 5.529876 7.393959 7.932645 4.697615 2.710180 5.011115 3.965641 5.742184 6.202499 4.380715 2.135373 3.243105 1.093239 7.883679 8.330055 8.251097 9.790299 4.720008 6.259147 6.597376 5.254443 6.085129 7.009546 6.688112 3.562511 0.000000 7.206107 6.531040 4.922594 7.206883 7.193936 4.782292 3.351638 5.779140 4.449869 6.658625 6.716152 4.036034 2.161368 2.653890 1.091085 7.949687 7.304760 8.543119 8.755097 5.715680 6.965407 7.615302 6.343379 6.453017 7.670956 7.005727 2.475112 1.779028 0.000000 7.253445 6.957296 5.530777 7.602021 7.927947 4.704070 2.709920 5.009034 3.967382 6.129539 5.843463 4.380934 2.135724 3.240035 1.093176 8.060935 8.136845 8.711986 9.506461 4.691377 6.648812 6.937231 5.937008 5.424936 6.692762 6.358982 3.553508 1.758333 1.779148 0.000000 3.182874 2.850584 3.595027 2.077650 4.236708 2.654525 4.826554 3.499117 3.528059 3.265774 3.292161 3.553529 5.381298 4.895917 6.877860 1.089604 5.478331 2.170404 6.196945 4.588993 2.332996 3.843634 3.996152 4.045574 3.851784 2.378051 5.699102 7.255277 7.413290 7.320731 0.000000 3.264927 3.003061 4.345673 2.076687 3.913495 4.204344 6.507436 5.261011 5.243115 4.927625 4.861245 4.790574 6.901905 6.184431 8.399838 1.092307 5.180124 2.173938 5.506074 6.346719 3.911766 5.366670 5.617683 5.531698 5.289912 3.830596 6.807641 8.835198 8.809149 8.881636 1.777077 0.000000 3.140002 2.684655 2.864823 4.143139 2.096245 4.908336 6.553919 7.229028 6.088826 7.788345 7.123313 4.021242 5.904583 4.599627 6.920281 5.328810 1.092921 6.526303 2.166273 8.068238 7.178968 8.714958 8.142115 7.044776 8.117301 6.403247 4.308353 7.774579 6.659721 7.391411 5.479609 5.442776 0.000000 4.497105 3.372917 3.439162 4.376265 2.039350 5.726033 7.382842 8.149247 6.955146 8.455709 8.269936 4.739440 6.624938 5.239112 7.566369 5.762169 1.091277 6.659562 2.175914 9.013980 7.760429 9.427219 8.645083 8.351238 9.252945 7.534749 4.777903 8.283856 7.181424 8.227475 6.168605 5.949851 1.775058 0.000000 5.444836 4.778177 5.557593 3.344472 5.707247 4.735995 6.605807 4.993473 5.369606 3.964426 5.039464 5.599132 7.253212 6.854047 8.681388 2.142650 7.128478 1.093629 7.689772 5.952041 2.941604 4.147526 4.439322 6.027236 5.172568 4.343299 7.623966 8.814308 9.247223 9.244774 2.514999 2.515402 7.427978 7.674785 0.000000 5.341989 4.212898 5.065581 2.639119 4.679725 5.000152 7.064599 5.981598 5.926740 5.088463 6.163302 5.476935 7.404260 6.722522 8.811684 2.158219 6.126905 1.091917 6.648047 6.991902 4.018143 5.541919 5.362820 7.040384 6.531603 5.369095 7.283756 8.991681 9.186093 9.513868 3.075464 2.517868 6.645215 6.531790 1.775115 0.000000 5.286143 4.104434 4.440519 2.641363 4.954052 3.791287 5.556654 4.508731 4.481748 3.504521 5.013342 4.437724 6.015068 5.563400 7.378849 2.153778 6.381068 1.091909 7.228922 5.445198 2.508270 4.083769 3.634052 5.937930 5.426036 4.443705 6.264042 7.450153 7.861746 8.078080 2.505065 3.075816 6.674415 6.733808 1.774742 1.773787 0.000000 3.355367 3.489642 4.626785 4.533929 2.710337 6.313432 8.352505 8.396604 7.584331 8.765247 7.959479 5.820517 7.974902 6.737721 9.155977 5.396295 2.152551 6.618154 1.091471 9.364775 7.965950 9.523982 9.303021 7.990013 8.775268 7.018802 6.646897 9.977017 9.024501 9.582496 5.803770 5.019790 2.492466 3.074576 7.375750 6.519870 7.137337 0.000000 4.732223 4.533521 5.202328 5.674093 3.374940 7.236537 9.043170 9.503505 8.483290 9.932121 9.234570 6.457878 8.416059 7.093353 9.402509 6.777416 2.149105 7.899548 1.094040 10.410627 9.185416 10.788606 10.341360 9.190759 10.139260 8.379416 6.728665 10.250341 9.065165 9.870738 7.189584 6.563609 2.516961 2.513221 8.768648 7.732900 8.269092 1.776494 0.000000 4.640350 4.034244 5.006333 4.731189 2.655901 6.967412 9.023922 9.197466 8.297116 9.355694 8.994085 6.342821 8.532928 7.200776 9.668691 5.803990 2.155515 6.727822 1.092154 10.189850 8.483055 10.170073 9.740809 9.159781 9.826718 8.055295 6.976120 10.392804 9.434401 10.256782 6.442277 5.539330 3.070634 2.522866 7.600868 6.378811 7.176168 1.776287 1.775125 0.000000 C12H21N2O3PS 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 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7662,.3539,1.8777;1.7465,.0735,-.0366;.7078,-1.1198,-.5548;1.4568,1.3076,-1.0001;3.071,-.488,-.7279;-1.2285,.0199,-.0083;-3.3123,-1.124,.0433;-3.244,1.2466,.61;-2.5596,-.036,.1894;-3.1695,2.2943,-.5137;-2.646,1.7809,1.922;-.6369,-1.109,-.3506;-2.6953,-2.2657,-.324;-1.3238,-2.3095,-.5315;-3.5677,-3.4773,-.4861;.9001,2.5694,-.5269;3.766,-1.6521,-.1932;.5199,3.3699,-1.7528;5.0945,-1.2189,.3927;-4.2922,.9869,.7763;-2.1321,2.5552,-.7321;-3.6967,3.2051,-.2165;-3.627,1.9215,-1.4342;-2.7509,1.0513,2.7293;-3.1583,2.6986,2.2237;-1.5816,1.9976,1.8074;-.7997,-3.2119,-.8136;-4.336,-3.2812,-1.2387;-2.994,-4.3565,-.7831;-4.0853,-3.6888,.4532;.0372,2.3506,.1016;1.6605,3.0733,.0739;3.1416,-2.1416,.5585;3.8905,-2.3292,-1.0399;.1008,4.3322,-1.4458;1.3923,3.5546,-2.3829;-.2289,2.836,-2.3415;4.9341,-.5493,1.2396;5.6518,-2.0949,.7376;5.6927,-.7,-.3595; 0.4256625 0.2243936 0.1761310 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= 560 RedAO= T EigKep= 1.10D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06119649777 -1545.06119649783 -0.000000000058 -1545.06119650 2 1.540588429439e+03 -7.406768593774e+03 2.436346968002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 790000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.28% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 1.92D+02 6.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 5.70D+01 2.09D+00. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.71D-01 6.70D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.98D-03 3.76D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.65D-05 4.13D-04. 99 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 3.18D-08 1.23D-05. 30 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 3.75D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 4.17D-14 2.81D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 5.03D-17 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 733 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.537 0.490 222.513 1.695 7.645 172.404 317.538 0.645 310.386 -7.381 19.306 279.778 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24320.300S 2024-09-20T20:03:11.000 -88.80847 -77.20975 -19.18054 -19.16164 -19.16013 -14.32318 -14.31495 -10.29546 -10.25316 -10.24169 -10.23950 -10.23618 -10.19233 -10.18190 -10.17966 -10.17133 -10.16950 -10.16399 -10.15920 -7.89649 -6.68959 -5.86099 -5.85311 -5.85288 -4.85219 -4.85133 -4.84986 -1.11657 -1.07092 -1.04711 -0.99526 -0.90006 -0.83095 -0.79558 -0.78205 -0.76719 -0.74589 -0.72893 -0.68887 -0.67487 -0.66661 -0.64930 -0.63230 -0.58933 -0.58113 -0.55704 -0.54302 -0.52328 -0.49781 -0.48971 -0.48458 -0.47557 -0.46456 -0.45352 -0.44691 -0.43952 -0.43507 -0.42694 -0.42214 -0.41734 -0.41288 -0.40366 -0.39908 -0.39583 -0.38851 -0.38449 -0.37802 -0.37567 -0.36364 -0.35281 -0.34772 -0.34365 -0.33783 -0.33028 -0.31748 -0.31008 -0.30421 -0.27765 -0.26986 -0.24983 -0.24483 -0.04390 -0.03519 -0.00428 0.00488 0.00680 0.01741 0.01840 0.02400 0.02611 0.03075 0.03665 0.03741 0.04026 0.04104 0.04478 0.04942 0.05274 0.05562 0.05932 0.06509 0.06836 0.07078 0.07350 0.07667 0.07962 0.08066 0.08196 0.08699 0.09034 0.09403 0.09664 0.10132 0.10472 0.10899 0.11207 0.11510 0.11710 0.11799 0.12411 0.12579 0.12823 0.13265 0.13532 0.13948 0.14377 0.14712 0.15057 0.15430 0.15620 0.16431 0.16793 0.17023 0.17270 0.17887 0.17979 0.18159 0.18685 0.18843 0.19186 0.19585 0.19920 0.19943 0.20422 0.20489 0.20922 0.21362 0.21766 0.22229 0.22314 0.22559 0.22754 0.23094 0.23501 0.23650 0.23834 0.24114 0.24188 0.24949 0.25505 0.25643 0.26413 0.26677 0.26702 0.27016 0.27294 0.27401 0.28440 0.28936 0.29163 0.29399 0.29874 0.30064 0.30398 0.30876 0.31219 0.32180 0.32322 0.32798 0.33248 0.33578 0.33908 0.34546 0.34604 0.34754 0.35774 0.36059 0.36885 0.37392 0.37450 0.38293 0.38966 0.39220 0.39387 0.39891 0.40435 0.40994 0.41652 0.42178 0.42827 0.43206 0.44021 0.44211 0.45309 0.45669 0.46177 0.47028 0.47310 0.48318 0.48812 0.49932 0.50635 0.50918 0.51535 0.53132 0.53858 0.54246 0.54844 0.55179 0.56113 0.56879 0.58235 0.58573 0.59100 0.60504 0.60680 0.60838 0.61270 0.62078 0.62477 0.62967 0.63489 0.64220 0.64627 0.64973 0.65871 0.66776 0.67080 0.67298 0.68427 0.68710 0.69619 0.70151 0.70682 0.70987 0.71245 0.71584 0.72180 0.72456 0.73185 0.73704 0.74568 0.74824 0.75284 0.76170 0.76572 0.77721 0.78119 0.79172 0.81207 0.81409 0.82418 0.82875 0.84670 0.85966 0.86357 0.86646 0.87662 0.89520 0.90469 0.91392 0.92224 0.92768 0.93969 0.94243 0.95691 0.96117 0.97296 0.98036 0.98284 0.99047 0.99671 0.99942 1.00615 1.01177 1.01937 1.02772 1.03619 1.06204 1.07388 1.07978 1.10140 1.11229 1.11697 1.13734 1.14802 1.15082 1.17074 1.17310 1.18485 1.19071 1.20839 1.20930 1.23716 1.24623 1.24807 1.26194 1.27098 1.28054 1.28361 1.29306 1.30376 1.33155 1.34285 1.35660 1.37494 1.38639 1.39867 1.41047 1.44536 1.44834 1.45460 1.46271 1.46528 1.47010 1.47982 1.49245 1.50489 1.52529 1.52906 1.53690 1.54323 1.54793 1.55266 1.55488 1.55743 1.55821 1.56128 1.57130 1.58019 1.59252 1.59831 1.60236 1.60608 1.61625 1.62787 1.63054 1.63960 1.64291 1.65607 1.65810 1.66491 1.66987 1.68017 1.68553 1.70204 1.70950 1.71454 1.73103 1.74008 1.74875 1.75302 1.75664 1.76481 1.77034 1.78371 1.79301 1.80318 1.80927 1.82017 1.82213 1.82904 1.85320 1.85776 1.85976 1.87038 1.87297 1.88073 1.89411 1.90744 1.94217 1.95201 1.95971 1.97434 1.97937 1.99236 2.02100 2.02525 2.03052 2.03371 2.04524 2.05963 2.07137 2.09772 2.10776 2.11800 2.12376 2.13512 2.15297 2.16487 2.16627 2.18844 2.22127 2.23844 2.26436 2.27561 2.28474 2.28933 2.30792 2.30847 2.32510 2.33502 2.35092 2.36268 2.37322 2.43508 2.44646 2.45286 2.45868 2.46960 2.47576 2.48355 2.49225 2.49794 2.50794 2.51277 2.51582 2.52863 2.53300 2.53832 2.56068 2.56828 2.57403 2.57935 2.59083 2.59769 2.60968 2.61514 2.62369 2.62636 2.64338 2.65401 2.66423 2.67090 2.68894 2.69433 2.69953 2.70572 2.71462 2.72843 2.73933 2.75731 2.77161 2.77624 2.78863 2.79963 2.82700 2.83874 2.84297 2.85307 2.86499 2.87534 2.87798 2.88869 2.89702 2.91125 2.92232 2.94129 2.95545 2.96310 2.98708 2.99578 3.00473 3.00841 3.01479 3.02128 3.07604 3.08655 3.10113 3.12339 3.13663 3.15099 3.16666 3.22621 3.25546 3.26727 3.28201 3.33046 3.34918 3.41146 3.46535 3.48154 3.49678 3.55666 3.71387 3.78552 3.78676 3.79171 3.80187 3.81260 3.81288 3.81540 3.81578 3.81951 3.82524 3.83431 3.86622 3.90138 3.95896 3.97960 3.98152 3.98899 4.01711 4.05837 4.17336 4.21781 4.22442 4.23273 4.29367 4.32883 4.49752 4.56788 4.94664 5.03627 5.07214 5.09219 5.11558 5.13849 5.20657 5.32064 5.43515 5.52913 5.72505 7.24485 8.01988 13.96979 14.02030 14.04789 17.38007 17.43078 17.51404 23.73732 23.84439 23.84902 23.85922 23.90569 23.93327 23.96597 23.97296 23.97839 23.98180 24.00794 24.10301 35.63844 35.72034 49.90439 49.92215 49.95230 163.36531 189.22218 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 37 38 39 40 S P O O O N N 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 H H H H H H -0.149036 0.098552 -0.075156 0.027680 0.028608 0.202201 0.040493 -0.054535 -0.805548 -0.465258 -0.498270 0.640288 0.395052 -0.978205 -0.214180 -0.270070 -0.170997 -0.531108 -0.544368 0.154610 0.146219 0.138113 0.144968 0.145016 0.132637 0.163024 0.132972 0.163204 0.140284 0.164158 0.180841 0.195569 0.202685 0.174586 0.153290 0.158624 0.162999 0.174376 0.141383 0.154297 -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 S P O O O N N C C C C C C C C C C C C -0.149036 0.098552 -0.075156 0.027680 0.028608 0.202201 0.040493 0.100075 -0.805548 -0.035957 -0.057592 0.640288 0.395052 -0.845233 0.253466 0.106340 0.206273 -0.056194 -0.074311 0.00000 -9.30697374e-02 -4.66376792e-01 -5.60858880e-01 2.39537279e+02 4.90481006e-01 2.22512582e+02 1.69494265e+00 7.64528534e+00 1.72404347e+02 -4.4386 -0.0016 0.0013 0.0018 1.2532 4.9545 22.2223 26.5917 37.5928 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2183 26.5893 37.5914 47.6094 57.3031 59.1629 84.3318 87.0598 112.1270 118.4482 127.2981 162.5269 167.9775 179.4592 220.2421 225.6342 226.4688 228.2871 251.7116 262.3439 266.8204 293.4625 302.0262 321.5878 330.8854 352.1883 381.3145 432.5745 444.4567 467.9206 506.5688 548.7199 601.3981 609.7976 640.5577 660.3952 706.1484 775.9079 786.8686 814.5376 822.8334 826.2320 832.6306 864.4401 870.2111 946.0110 960.6319 966.9008 973.4686 980.7600 1002.6643 1012.2249 1030.8448 1042.4921 1059.1117 1069.6708 1116.3016 1118.0967 1122.3236 1131.2735 1174.4653 1177.7357 1186.3085 1193.1117 1253.7694 1311.4601 1320.0889 1326.0849 1354.1722 1386.5785 1396.4957 1396.7891 1401.0119 1402.7143 1412.7130 1424.7749 1429.5080 1431.0831 1456.4204 1475.0335 1481.0884 1481.9841 1486.8344 1489.0526 1492.4657 1499.3887 1500.3062 1505.6333 1513.7135 1514.9861 1520.2687 1596.1536 1620.7986 3025.7236 3029.1141 3032.1620 3034.2110 3034.5093 3048.7008 3057.9966 3060.8481 3088.2905 3091.0871 3093.1482 3093.5413 3100.9892 3101.5051 3104.0083 3106.5789 3114.7990 3117.2834 3122.1923 3129.6653 3211.9148 3.7854 2.7667 3.6672 4.7908 3.2307 3.2716 3.0544 1.2212 2.2949 3.0736 2.4490 4.0780 3.6435 3.3446 4.2333 1.1236 3.9054 2.5903 1.2424 1.3469 1.2444 4.4804 3.0382 3.4120 4.5938 5.6775 3.3603 4.9570 4.9490 4.6840 4.0267 5.4339 5.5450 3.8960 4.2875 6.0814 4.2325 5.7524 5.0706 1.3408 4.2955 1.2649 2.4070 1.5531 2.9568 1.1957 2.8898 2.7607 1.5065 3.3220 4.5979 3.8675 4.3353 1.7702 1.6320 5.0401 1.9901 2.4365 2.0419 2.0908 1.5206 1.6218 1.6630 1.8215 8.3511 1.0964 1.1017 1.6867 1.2879 3.2393 1.2123 1.6119 1.4974 1.3602 1.4585 1.2878 1.4101 1.5106 3.0034 1.0436 1.0395 1.0383 1.1710 1.0433 1.0458 1.0497 1.0518 1.0469 1.0789 1.0940 1.0861 6.6258 8.1125 1.0349 1.0361 1.0356 1.0351 1.0355 1.0595 1.0635 1.0848 1.1025 1.1021 1.1062 1.1000 1.1002 1.1027 1.1010 1.0995 1.0989 1.1033 1.1056 1.1054 1.0936 0.0011 0.0012 0.0031 0.0064 0.0063 0.0067 0.0128 0.0055 0.0170 0.0254 0.0234 0.0635 0.0606 0.0635 0.1210 0.0337 0.1180 0.0795 0.0464 0.0546 0.0522 0.2273 0.1633 0.2079 0.2963 0.4149 0.2879 0.5465 0.5760 0.6042 0.6088 0.9640 1.1816 0.8536 1.0365 1.5627 1.2435 2.0404 1.8498 0.5241 1.7135 0.5088 0.9832 0.6838 1.3193 0.6305 1.5712 1.5207 0.8411 1.8827 2.7235 2.3347 2.7143 1.1335 1.0786 3.3978 1.4611 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4096,-2.2702,.6355;-1.7749,-.3734,.5263;-.5639,.6041,1.1172;-2.1583,.2647,-.8814;-2.9674,.2147,1.4093;.9587,.1016,-.5489;3.2467,.6957,-.2934;2.5425,-.4792,-2.3106;2.2383,.1466,-.9667;1.8492,.3006,-3.4409;2.1477,-1.9653,-2.324;.7077,.6275,.6351;2.9706,1.2448,.9072;1.6847,1.2287,1.4288;4.1248,1.8613,1.644;-1.9504,-.4266,-2.1482;-3.0828,-.1007,2.8275;-2.1735,.59,-3.2459;-4.2899,-.9896,3.048;3.624,-.3969,-2.4421;.7642,.2693,-3.3242;2.1023,-.1356,-4.4111;2.16,1.3488,-3.4477;2.6849,-2.5231,-1.5525;2.3861,-2.41,-3.2941;1.0785,-2.0879,-2.1377;1.4353,1.6488,2.3932;4.5725,2.6509,1.0348;3.819,2.2814,2.6034;4.8995,1.1089,1.814;-.9363,-.8249,-2.1605;-2.6599,-1.2552,-2.2046;-2.1658,-.5838,3.174;-3.1831,.8623,3.331;-2.0333,.1132,-4.2201;-3.1855,.9973,-3.1994;-1.4617,1.4132,-3.1557;-4.1545,-1.9449,2.5377;-4.4223,-1.1779,4.1175;-5.193,-.5094,2.6649; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=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 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4096,-2.2702,.6355;-1.7749,-.3734,.5263;-.5639,.6041,1.1172;-2.1583,.2647,-.8814;-2.9674,.2147,1.4093;.9587,.1016,-.5489;3.2467,.6957,-.2934;2.5425,-.4792,-2.3106;2.2383,.1466,-.9667;1.8492,.3006,-3.4409;2.1477,-1.9653,-2.324;.7077,.6275,.6351;2.9706,1.2448,.9072;1.6847,1.2287,1.4288;4.1248,1.8613,1.644;-1.9504,-.4266,-2.1482;-3.0828,-.1007,2.8275;-2.1735,.59,-3.2459;-4.2899,-.9896,3.048;3.624,-.3969,-2.4421;.7642,.2693,-3.3242;2.1023,-.1356,-4.4111;2.16,1.3488,-3.4477;2.6849,-2.5231,-1.5525;2.3861,-2.41,-3.2941;1.0785,-2.0879,-2.1377;1.4353,1.6488,2.3932;4.5725,2.6509,1.0348;3.819,2.2814,2.6034;4.8995,1.1089,1.814;-.9363,-.8249,-2.1605;-2.6599,-1.2552,-2.2046;-2.1658,-.5838,3.174;-3.1831,.8623,3.331;-2.0333,.1132,-4.2201;-3.1855,.9973,-3.1994;-1.4617,1.4132,-3.1557;-4.1545,-1.9449,2.5377;-4.4223,-1.1779,4.1175;-5.193,-.5094,2.6649; 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 Diazinon CONF49 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 37 38 39 40 32 31 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 579 A 560 A 560 880 579 81 81 1884.8144381950 40 40 40 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 -0.0424383592 0.000000 1.934835 0.000000 3.034666 1.664726 0.000000 3.047500 1.592303 2.579082 0.000000 3.033227 1.596117 2.452313 2.429886 0.000000 3.554863 2.975626 2.312354 3.138928 4.388842 0.000000 5.598243 5.199164 4.064330 5.453932 6.461080 2.377633 0.000000 5.244624 5.167113 4.751143 4.969247 6.684179 2.439096 2.438367 0.000000 4.659951 4.313381 3.521968 4.399022 5.722709 1.346812 1.331016 1.513425 0.000000 5.817721 5.415441 5.166406 4.755301 6.836079 3.032499 3.466364 1.538206 2.509353 0.000000 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6.202499 4.380715 2.135373 3.243105 1.093239 7.883679 8.330055 8.251097 9.790299 4.720008 6.259147 6.597376 5.254443 6.085129 7.009546 6.688112 3.562511 0.000000 7.206107 6.531040 4.922594 7.206883 7.193936 4.782292 3.351638 5.779140 4.449869 6.658625 6.716152 4.036034 2.161368 2.653890 1.091085 7.949687 7.304760 8.543119 8.755097 5.715680 6.965407 7.615302 6.343379 6.453017 7.670956 7.005727 2.475112 1.779028 0.000000 7.253445 6.957296 5.530777 7.602021 7.927947 4.704070 2.709920 5.009034 3.967382 6.129539 5.843463 4.380934 2.135724 3.240035 1.093176 8.060935 8.136845 8.711986 9.506461 4.691377 6.648812 6.937231 5.937008 5.424936 6.692762 6.358982 3.553508 1.758333 1.779148 0.000000 3.182874 2.850584 3.595027 2.077650 4.236708 2.654525 4.826554 3.499117 3.528059 3.265774 3.292161 3.553529 5.381298 4.895917 6.877860 1.089604 5.478331 2.170404 6.196945 4.588993 2.332996 3.843634 3.996152 4.045574 3.851784 2.378051 5.699102 7.255277 7.413290 7.320731 0.000000 3.264927 3.003061 4.345673 2.076687 3.913495 4.204344 6.507436 5.261011 5.243115 4.927625 4.861245 4.790574 6.901905 6.184431 8.399838 1.092307 5.180124 2.173938 5.506074 6.346719 3.911766 5.366670 5.617683 5.531698 5.289912 3.830596 6.807641 8.835198 8.809149 8.881636 1.777077 0.000000 3.140002 2.684655 2.864823 4.143139 2.096245 4.908336 6.553919 7.229028 6.088826 7.788345 7.123313 4.021242 5.904583 4.599627 6.920281 5.328810 1.092921 6.526303 2.166273 8.068238 7.178968 8.714958 8.142115 7.044776 8.117301 6.403247 4.308353 7.774579 6.659721 7.391411 5.479609 5.442776 0.000000 4.497105 3.372917 3.439162 4.376265 2.039350 5.726033 7.382842 8.149247 6.955146 8.455709 8.269936 4.739440 6.624938 5.239112 7.566369 5.762169 1.091277 6.659562 2.175914 9.013980 7.760429 9.427219 8.645083 8.351238 9.252945 7.534749 4.777903 8.283856 7.181424 8.227475 6.168605 5.949851 1.775058 0.000000 5.444836 4.778177 5.557593 3.344472 5.707247 4.735995 6.605807 4.993473 5.369606 3.964426 5.039464 5.599132 7.253212 6.854047 8.681388 2.142650 7.128478 1.093629 7.689772 5.952041 2.941604 4.147526 4.439322 6.027236 5.172568 4.343299 7.623966 8.814308 9.247223 9.244774 2.514999 2.515402 7.427978 7.674785 0.000000 5.341989 4.212898 5.065581 2.639119 4.679725 5.000152 7.064599 5.981598 5.926740 5.088463 6.163302 5.476935 7.404260 6.722522 8.811684 2.158219 6.126905 1.091917 6.648047 6.991902 4.018143 5.541919 5.362820 7.040384 6.531603 5.369095 7.283756 8.991681 9.186093 9.513868 3.075464 2.517868 6.645215 6.531790 1.775115 0.000000 5.286143 4.104434 4.440519 2.641363 4.954052 3.791287 5.556654 4.508731 4.481748 3.504521 5.013342 4.437724 6.015068 5.563400 7.378849 2.153778 6.381068 1.091909 7.228922 5.445198 2.508270 4.083769 3.634052 5.937930 5.426036 4.443705 6.264042 7.450153 7.861746 8.078080 2.505065 3.075816 6.674415 6.733808 1.774742 1.773787 0.000000 3.355367 3.489642 4.626785 4.533929 2.710337 6.313432 8.352505 8.396604 7.584331 8.765247 7.959479 5.820517 7.974902 6.737721 9.155977 5.396295 2.152551 6.618154 1.091471 9.364775 7.965950 9.523982 9.303021 7.990013 8.775268 7.018802 6.646897 9.977017 9.024501 9.582496 5.803770 5.019790 2.492466 3.074576 7.375750 6.519870 7.137337 0.000000 4.732223 4.533521 5.202328 5.674093 3.374940 7.236537 9.043170 9.503505 8.483290 9.932121 9.234570 6.457878 8.416059 7.093353 9.402509 6.777416 2.149105 7.899548 1.094040 10.410627 9.185416 10.788606 10.341360 9.190759 10.139260 8.379416 6.728665 10.250341 9.065165 9.870738 7.189584 6.563609 2.516961 2.513221 8.768648 7.732900 8.269092 1.776494 0.000000 4.640350 4.034244 5.006333 4.731189 2.655901 6.967412 9.023922 9.197466 8.297116 9.355694 8.994085 6.342821 8.532928 7.200776 9.668691 5.803990 2.155515 6.727822 1.092154 10.189850 8.483055 10.170073 9.740809 9.159781 9.826718 8.055295 6.976120 10.392804 9.434401 10.256782 6.442277 5.539330 3.070634 2.522866 7.600868 6.378811 7.176168 1.776287 1.775125 0.000000 C12H21N2O3PS 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 0 0 0 0 283.17876099999984 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0.4256625 0.2243936 0.1761310 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= 560 RedAO= T EigKep= 1.10D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06119649772 -1545.06119650 1 1.540588429433e+03 -7.406768593507e+03 2.436346967740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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. 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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 37 38 39 40 S P O O O N N 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 H H H H H H -0.149036 0.098552 -0.075156 0.027680 0.028608 0.202201 0.040493 -0.054535 -0.805548 -0.465258 -0.498270 0.640288 0.395052 -0.978205 -0.214180 -0.270070 -0.170997 -0.531108 -0.544368 0.154610 0.146219 0.138113 0.144968 0.145016 0.132637 0.163024 0.132972 0.163204 0.140284 0.164158 0.180841 0.195569 0.202685 0.174586 0.153290 0.158624 0.162999 0.174376 0.141383 0.154297 -0.00000 -0.2366 -1.1854 -1.4256 1.8691 -126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090 -1.1629 12.4271 -11.2642 -3.7949 -0.3500 0.5090 74.1035 -13.7831 -13.6212 0.5757 -27.5611 -5.9693 -6.6861 -1.4570 -13.9831 -7.2142 -5405.6843 -2555.9450 -946.1976 -120.4244 -8.2499 56.1266 8.3701 -26.0175 -5.8604 -1239.2771 -1084.6459 -613.9302 16.9302 -10.3477 1.1523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Diazinon CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.0611965 RMSD=4.582e-09 Dipole=0.0993271,0.6713613,0.2830903 Quadrupole=-1.868027,-7.0837769,8.9518039,1.7040674,0.6134938,4.0139427 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.4095871319 -2.2702337991 0.6355097287 0 -1.7749492347 -0.3733517593 0.5262516881 0 -0.5639231433 0.6041367225 1.1172198098 0 -2.1583167601 0.2646727664 -0.8813639898 0 -2.9674312448 0.2146852689 1.4093089399 0 0.9586924504 0.1015622358 -0.5489265484 0 3.2466678599 0.6957018415 -0.2933800198 0 2.5424545251 -0.4792177831 -2.3106255131 0 2.2382935635 0.1466218359 -0.9666519339 0 1.8492378151 0.3005646764 -3.4408770715 0 2.1476969854 -1.9652839153 -2.3239669824 0 0.7077448992 0.6275446333 0.635051012 0 2.9706226332 1.244753968 0.9072094962 0 1.6846870766 1.2287021133 1.4288125275 0 4.1248173733 1.8612731098 1.6440374182 0 -1.9504443214 -0.4266225928 -2.1481782672 0 -3.0828312717 -0.1006665552 2.8274928342 0 -2.1734549738 0.5900382529 -3.2459072509 0 -4.2899465489 -0.9895861409 3.0479672969 0 3.6239987664 -0.3969344569 -2.442115708 0 0.7641585575 0.2692748125 -3.3241531756 0 2.1023059095 -0.1356259472 -4.4111114276 0 2.1600086443 1.3488398014 -3.4477280568 0 2.6848630465 -2.5231496116 -1.5524827592 0 2.3861110176 -2.4100323868 -3.2941106741 0 1.0784636008 -2.0879390133 -2.13773956 0 1.4353390125 1.6487905718 2.3931774484 0 4.5725470788 2.650943781 1.034832563 0 3.8189918186 2.2813810917 2.6034366293 0 4.8995167298 1.1089483206 1.8139843064 0 -0.9363092664 -0.8248866726 -2.1604990742 0 -2.6599296405 -1.2552261405 -2.204587081 0 -2.165754405 -0.583789302 3.1739601406 0 -3.1831217806 0.8622813009 3.3310388488 0 -2.0333411636 0.113162282 -4.2200636994 0 -3.1855095447 0.9972977989 -3.1993549488 0 -1.4617179094 1.4131752154 -3.1556752575 0 -4.1544730771 -1.9448643859 2.5376731238 0 -4.422263568 -1.1778748471 4.1175297149 0 -5.1929791551 -0.5094122172 2.6648683616 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 283.17876099999984 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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 Diazinon CONF49 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 37 38 39 40 32 31 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 579 A 560 A 560 880 579 81 81 1884.8144381950 40 40 40 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 -0.0424383592 0.000000 1.934835 0.000000 3.034666 1.664726 0.000000 3.047500 1.592303 2.579082 0.000000 3.033227 1.596117 2.452313 2.429886 0.000000 3.554863 2.975626 2.312354 3.138928 4.388842 0.000000 5.598243 5.199164 4.064330 5.453932 6.461080 2.377633 0.000000 5.244624 5.167113 4.751143 4.969247 6.684179 2.439096 2.438367 0.000000 4.659951 4.313381 3.521968 4.399022 5.722709 1.346812 1.331016 1.513425 0.000000 5.817721 5.415441 5.166406 4.755301 6.836079 3.032499 3.466364 1.538206 2.509353 0.000000 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0.4256625 0.2243936 0.1761310 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= 560 RedAO= T EigKep= 1.10D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06119649773 -1545.06119649778 -0.000000000052 -1545.06119650 2 1.540588429434e+03 -7.406768593524e+03 2.436346967756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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 4.6431 267.03 0.0133 0.000 79 82 0.42907 80 82 0.16593 81 82 0.53047 -1544.89056711 2 Singlet-A 4.8410 256.11 0.0081 0.000 79 82 -0.19327 79 83 0.36355 80 82 -0.11682 80 83 0.13930 81 82 0.18196 81 83 0.50755 3 Singlet-A 4.9192 252.04 0.0250 0.000 79 82 0.15749 79 83 0.17060 80 82 0.56235 81 82 -0.30364 81 83 0.15230 4 Singlet-A 5.0052 247.71 0.0024 0.000 79 82 0.49192 79 83 0.10037 80 82 -0.35732 81 82 -0.29058 81 83 0.15348 5 Singlet-A 5.1507 240.71 0.0139 0.000 79 83 0.32455 80 83 0.48195 81 83 -0.37575 6 Singlet-A 5.2464 236.32 0.0052 0.000 79 83 -0.45538 80 83 0.47183 81 83 0.21853 7 Singlet-A 5.5552 223.18 0.0597 0.000 77 82 0.10212 77 83 -0.30201 78 82 0.60272 8 Singlet-A 5.8782 210.92 0.0537 0.000 81 84 0.61912 81 86 -0.23286 81 88 -0.18521 9 Singlet-A 6.0056 206.45 0.0337 0.000 80 84 0.60791 80 86 -0.24422 80 88 -0.19257 10 Singlet-A 6.0787 203.97 0.0011 0.000 76 82 0.68262 77 82 0.11844 PT9278.400S 2024-09-20T20:23:16.000 -88.80847 -77.20975 -19.18054 -19.16164 -19.16013 -14.32318 -14.31495 -10.29546 -10.25316 -10.24169 -10.23950 -10.23618 -10.19233 -10.18190 -10.17966 -10.17133 -10.16950 -10.16399 -10.15920 -7.89649 -6.68959 -5.86099 -5.85311 -5.85288 -4.85219 -4.85133 -4.84986 -1.11657 -1.07092 -1.04711 -0.99526 -0.90006 -0.83095 -0.79558 -0.78205 -0.76719 -0.74589 -0.72893 -0.68887 -0.67487 -0.66661 -0.64930 -0.63230 -0.58933 -0.58113 -0.55704 -0.54302 -0.52328 -0.49781 -0.48971 -0.48458 -0.47557 -0.46456 -0.45352 -0.44691 -0.43952 -0.43507 -0.42694 -0.42214 -0.41734 -0.41288 -0.40366 -0.39908 -0.39583 -0.38851 -0.38449 -0.37802 -0.37567 -0.36364 -0.35281 -0.34772 -0.34365 -0.33783 -0.33028 -0.31748 -0.31008 -0.30421 -0.27765 -0.26986 -0.24983 -0.24483 -0.04390 -0.03519 -0.00428 0.00488 0.00680 0.01741 0.01840 0.02400 0.02611 0.03075 0.03665 0.03741 0.04026 0.04104 0.04478 0.04942 0.05274 0.05562 0.05932 0.06509 0.06836 0.07078 0.07350 0.07667 0.07962 0.08066 0.08196 0.08699 0.09034 0.09403 0.09664 0.10132 0.10472 0.10899 0.11207 0.11510 0.11710 0.11799 0.12411 0.12579 0.12823 0.13265 0.13532 0.13948 0.14377 0.14712 0.15057 0.15430 0.15620 0.16431 0.16793 0.17023 0.17270 0.17887 0.17979 0.18159 0.18685 0.18843 0.19186 0.19585 0.19920 0.19943 0.20422 0.20489 0.20922 0.21362 0.21766 0.22229 0.22314 0.22559 0.22754 0.23094 0.23501 0.23650 0.23834 0.24114 0.24188 0.24949 0.25505 0.25643 0.26413 0.26677 0.26702 0.27016 0.27294 0.27401 0.28440 0.28936 0.29163 0.29399 0.29874 0.30064 0.30398 0.30876 0.31219 0.32180 0.32322 0.32798 0.33248 0.33578 0.33908 0.34546 0.34604 0.34754 0.35774 0.36059 0.36885 0.37392 0.37450 0.38293 0.38966 0.39220 0.39387 0.39891 0.40435 0.40994 0.41652 0.42178 0.42827 0.43206 0.44021 0.44211 0.45309 0.45669 0.46177 0.47028 0.47310 0.48318 0.48812 0.49932 0.50635 0.50918 0.51535 0.53132 0.53858 0.54246 0.54844 0.55179 0.56113 0.56879 0.58235 0.58573 0.59100 0.60504 0.60680 0.60838 0.61270 0.62078 0.62477 0.62967 0.63489 0.64220 0.64627 0.64973 0.65871 0.66776 0.67080 0.67298 0.68427 0.68710 0.69619 0.70151 0.70682 0.70987 0.71245 0.71584 0.72180 0.72456 0.73185 0.73704 0.74568 0.74824 0.75284 0.76170 0.76572 0.77721 0.78119 0.79172 0.81207 0.81409 0.82418 0.82875 0.84670 0.85966 0.86357 0.86646 0.87662 0.89520 0.90469 0.91392 0.92224 0.92768 0.93969 0.94243 0.95691 0.96117 0.97296 0.98036 0.98284 0.99047 0.99671 0.99942 1.00615 1.01177 1.01937 1.02772 1.03619 1.06204 1.07388 1.07978 1.10140 1.11229 1.11697 1.13734 1.14802 1.15082 1.17074 1.17310 1.18485 1.19071 1.20839 1.20930 1.23716 1.24623 1.24807 1.26194 1.27098 1.28054 1.28361 1.29306 1.30376 1.33155 1.34285 1.35660 1.37494 1.38639 1.39867 1.41047 1.44536 1.44834 1.45460 1.46271 1.46528 1.47010 1.47982 1.49245 1.50489 1.52529 1.52906 1.53690 1.54323 1.54793 1.55266 1.55488 1.55743 1.55821 1.56128 1.57130 1.58019 1.59252 1.59831 1.60236 1.60608 1.61625 1.62787 1.63054 1.63960 1.64291 1.65607 1.65810 1.66491 1.66987 1.68017 1.68553 1.70204 1.70950 1.71454 1.73103 1.74008 1.74875 1.75302 1.75664 1.76481 1.77034 1.78371 1.79301 1.80318 1.80927 1.82017 1.82213 1.82904 1.85320 1.85776 1.85976 1.87038 1.87297 1.88073 1.89411 1.90744 1.94217 1.95201 1.95971 1.97434 1.97937 1.99236 2.02100 2.02525 2.03052 2.03371 2.04524 2.05963 2.07137 2.09772 2.10776 2.11800 2.12376 2.13512 2.15297 2.16487 2.16627 2.18844 2.22127 2.23844 2.26436 2.27561 2.28474 2.28933 2.30792 2.30847 2.32510 2.33502 2.35092 2.36268 2.37322 2.43508 2.44646 2.45286 2.45868 2.46960 2.47576 2.48355 2.49225 2.49794 2.50794 2.51277 2.51582 2.52863 2.53300 2.53832 2.56068 2.56828 2.57403 2.57935 2.59083 2.59769 2.60968 2.61514 2.62369 2.62636 2.64338 2.65401 2.66423 2.67090 2.68894 2.69433 2.69953 2.70572 2.71462 2.72843 2.73933 2.75731 2.77161 2.77624 2.78863 2.79963 2.82700 2.83874 2.84297 2.85307 2.86499 2.87534 2.87798 2.88869 2.89702 2.91125 2.92232 2.94129 2.95545 2.96310 2.98708 2.99578 3.00473 3.00841 3.01479 3.02128 3.07604 3.08655 3.10113 3.12339 3.13663 3.15099 3.16666 3.22621 3.25546 3.26727 3.28201 3.33046 3.34918 3.41146 3.46535 3.48154 3.49678 3.55666 3.71387 3.78552 3.78676 3.79171 3.80187 3.81260 3.81288 3.81540 3.81578 3.81951 3.82524 3.83431 3.86622 3.90138 3.95896 3.97960 3.98152 3.98899 4.01711 4.05837 4.17336 4.21781 4.22442 4.23273 4.29367 4.32883 4.49752 4.56788 4.94664 5.03627 5.07214 5.09219 5.11558 5.13849 5.20657 5.32064 5.43515 5.52913 5.72505 7.24485 8.01988 13.96979 14.02030 14.04789 17.38007 17.43078 17.51404 23.73732 23.84439 23.84902 23.85922 23.90569 23.93327 23.96597 23.97296 23.97839 23.98180 24.00794 24.10301 35.63844 35.72034 49.90439 49.92215 49.95230 163.36531 189.22218 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 37 38 39 40 S P O O O N N 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 H H H H H H -0.149036 0.098552 -0.075156 0.027680 0.028608 0.202201 0.040493 -0.054535 -0.805548 -0.465258 -0.498270 0.640288 0.395052 -0.978205 -0.214180 -0.270070 -0.170997 -0.531108 -0.544368 0.154610 0.146219 0.138113 0.144968 0.145016 0.132637 0.163024 0.132972 0.163204 0.140284 0.164158 0.180841 0.195569 0.202685 0.174586 0.153290 0.158624 0.162999 0.174376 0.141383 0.154297 -0.00000 -0.2366 -1.1854 -1.4256 1.8691 -126.6967 -113.1067 -136.7979 -3.7949 -0.3500 0.5090 -1.1629 12.4271 -11.2642 -3.7949 -0.3500 0.5090 74.1035 -13.7831 -13.6212 0.5757 -27.5611 -5.9693 -6.6861 -1.4570 -13.9831 -7.2142 -5405.6843 -2555.9450 -946.1976 -120.4244 -8.2499 56.1266 8.3701 -26.0175 -5.8604 -1239.2771 -1084.6459 -613.9302 16.9302 -10.3477 1.1523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Diazinon CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.0611965 RMSD=2.626e-10 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.4095871319 -2.2702337991 0.6355097287 0 -1.7749492347 -0.3733517593 0.5262516881 0 -0.5639231433 0.6041367225 1.1172198098 0 -2.1583167601 0.2646727664 -0.8813639898 0 -2.9674312448 0.2146852689 1.4093089399 0 0.9586924504 0.1015622358 -0.5489265484 0 3.2466678599 0.6957018415 -0.2933800198 0 2.5424545251 -0.4792177831 -2.3106255131 0 2.2382935635 0.1466218359 -0.9666519339 0 1.8492378151 0.3005646764 -3.4408770715 0 2.1476969854 -1.9652839153 -2.3239669824 0 0.7077448992 0.6275446333 0.635051012 0 2.9706226332 1.244753968 0.9072094962 0 1.6846870766 1.2287021133 1.4288125275 0 4.1248173733 1.8612731098 1.6440374182 0 -1.9504443214 -0.4266225928 -2.1481782672 0 -3.0828312717 -0.1006665552 2.8274928342 0 -2.1734549738 0.5900382529 -3.2459072509 0 -4.2899465489 -0.9895861409 3.0479672969 0 3.6239987664 -0.3969344569 -2.442115708 0 0.7641585575 0.2692748125 -3.3241531756 0 2.1023059095 -0.1356259472 -4.4111114276 0 2.1600086443 1.3488398014 -3.4477280568 0 2.6848630465 -2.5231496116 -1.5524827592 0 2.3861110176 -2.4100323868 -3.2941106741 0 1.0784636008 -2.0879390133 -2.13773956 0 1.4353390125 1.6487905718 2.3931774484 0 4.5725470788 2.650943781 1.034832563 0 3.8189918186 2.2813810917 2.6034366293 0 4.8995167298 1.1089483206 1.8139843064 0 -0.9363092664 -0.8248866726 -2.1604990742 0 -2.6599296405 -1.2552261405 -2.204587081 0 -2.165754405 -0.583789302 3.1739601406 0 -3.1831217806 0.8622813009 3.3310388488 0 -2.0333411636 0.113162282 -4.2200636994 0 -3.1855095447 0.9972977989 -3.1993549488 0 -1.4617179094 1.4131752154 -3.1556752575 0 -4.1544730771 -1.9448643859 2.5376731238 0 -4.422263568 -1.1778748471 4.1175297149 0 -5.1929791551 -0.5094122172 2.6648683616 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4096,-2.2702,.6355;-1.7749,-.3734,.5263;-.5639,.6041,1.1172;-2.1583,.2647,-.8814;-2.9674,.2147,1.4093;.9587,.1016,-.5489;3.2467,.6957,-.2934;2.5425,-.4792,-2.3106;2.2383,.1466,-.9667;1.8492,.3006,-3.4409;2.1477,-1.9653,-2.324;.7077,.6275,.6351;2.9706,1.2448,.9072;1.6847,1.2287,1.4288;4.1248,1.8613,1.644;-1.9504,-.4266,-2.1482;-3.0828,-.1007,2.8275;-2.1735,.59,-3.2459;-4.2899,-.9896,3.048;3.624,-.3969,-2.4421;.7642,.2693,-3.3242;2.1023,-.1356,-4.4111;2.16,1.3488,-3.4477;2.6849,-2.5231,-1.5525;2.3861,-2.41,-3.2941;1.0785,-2.0879,-2.1377;1.4353,1.6488,2.3932;4.5725,2.6509,1.0348;3.819,2.2814,2.6034;4.8995,1.1089,1.814;-.9363,-.8249,-2.1605;-2.6599,-1.2552,-2.2046;-2.1658,-.5838,3.174;-3.1831,.8623,3.331;-2.0333,.1132,-4.2201;-3.1855,.9973,-3.1994;-1.4617,1.4132,-3.1557;-4.1545,-1.9449,2.5377;-4.4223,-1.1779,4.1175;-5.193,-.5094,2.6649; 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 Diazinon CONF49 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 37 38 39 40 32 31 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 1060 A 946 A 946 1361 1060 81 81 1884.8144381950 40 40 40 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 -0.0424383592 0.000000 1.934835 0.000000 3.034666 1.664726 0.000000 3.047500 1.592303 2.579082 0.000000 3.033227 1.596117 2.452313 2.429886 0.000000 3.554863 2.975626 2.312354 3.138928 4.388842 0.000000 5.598243 5.199164 4.064330 5.453932 6.461080 2.377633 0.000000 5.244624 5.167113 4.751143 4.969247 6.684179 2.439096 2.438367 0.000000 4.659951 4.313381 3.521968 4.399022 5.722709 1.346812 1.331016 1.513425 0.000000 5.817721 5.415441 5.166406 4.755301 6.836079 3.032499 3.466364 1.538206 2.509353 0.000000 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0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7662,.3539,1.8777;1.7465,.0735,-.0366;.7078,-1.1198,-.5548;1.4568,1.3076,-1.0001;3.071,-.488,-.7279;-1.2285,.0199,-.0083;-3.3123,-1.124,.0433;-3.244,1.2466,.61;-2.5596,-.036,.1894;-3.1695,2.2943,-.5137;-2.646,1.7809,1.922;-.6369,-1.109,-.3506;-2.6953,-2.2657,-.324;-1.3238,-2.3095,-.5315;-3.5677,-3.4773,-.4861;.9001,2.5694,-.5269;3.766,-1.6521,-.1932;.5199,3.3699,-1.7528;5.0945,-1.2189,.3927;-4.2922,.9869,.7763;-2.1321,2.5552,-.7321;-3.6967,3.2051,-.2165;-3.627,1.9215,-1.4342;-2.7509,1.0513,2.7293;-3.1583,2.6986,2.2237;-1.5816,1.9976,1.8074;-.7997,-3.2119,-.8136;-4.336,-3.2812,-1.2387;-2.994,-4.3565,-.7831;-4.0853,-3.6888,.4532;.0372,2.3506,.1016;1.6605,3.0733,.0739;3.1416,-2.1416,.5585;3.8905,-2.3292,-1.0399;.1008,4.3322,-1.4458;1.3923,3.5546,-2.3829;-.2289,2.836,-2.3415;4.9341,-.5493,1.2396;5.6518,-2.0949,.7376;5.6927,-.7,-.3595; 0.4256625 0.2243936 0.1761310 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= 946 RedAO= T EigKep= 2.33D-06 NBF= 946 NBsUse= 945 1.00D-06 EigRej= 7.46D-07 NBFU= 945 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= 1037 1037 1037 1037 1037 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06662899580 -1545.15329632419 -0.086667328395 -1545.14983618234 0.003460141854 -1545.15554358868 -0.005707406342 -1545.15562275378 -0.000079165100 -1545.15565267702 -0.000029923239 -1545.15565410651 -0.000001429486 -1545.15565429746 -0.000000190954 -1545.15565432287 -0.000000025411 -1545.15565432370 -0.000000000823 -1545.15565432383 -0.000000000135 -1545.15565432382 0.000000000012 -1545.15565432 12 1.540268735568e+03 -7.407174261672e+03 2.436977871943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481598 LenY= 7546356938 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. 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0.52839 0.52945 0.53211 0.54053 0.54296 0.54382 0.54888 0.55614 0.56062 0.56602 0.56782 0.57232 0.57321 0.58168 0.58579 0.58777 0.59224 0.59904 0.60183 0.60604 0.61277 0.61551 0.61880 0.62102 0.62326 0.62883 0.62976 0.63732 0.64157 0.64394 0.64548 0.64928 0.65768 0.65809 0.66207 0.66747 0.67085 0.67269 0.67823 0.68434 0.68738 0.69127 0.69688 0.69808 0.70535 0.70822 0.71342 0.71575 0.72412 0.72670 0.73118 0.73858 0.73914 0.74316 0.74934 0.75512 0.76577 0.76972 0.77524 0.77831 0.77901 0.78353 0.79142 0.79719 0.80244 0.80446 0.81847 0.81977 0.82021 0.82972 0.83407 0.83942 0.84219 0.85101 0.85661 0.86223 0.86828 0.87236 0.87884 0.89035 0.89231 0.89565 0.90009 0.90660 0.91497 0.91834 0.92637 0.92792 0.93238 0.93711 0.94294 0.94949 0.95432 0.96223 0.96826 0.97197 0.97496 0.99075 0.99354 0.99676 0.99872 1.00302 1.01741 1.02019 1.02479 1.02885 1.03334 1.03679 1.04311 1.04730 1.04911 1.05849 1.06797 1.07206 1.07591 1.07804 1.08967 1.09300 1.10020 1.10139 1.10755 1.11109 1.11630 1.12112 1.12202 1.12986 1.13277 1.13359 1.13677 1.14656 1.14971 1.16068 1.16429 1.16674 1.16827 1.17552 1.18428 1.18568 1.18824 1.19258 1.20346 1.20677 1.20773 1.22131 1.22497 1.22641 1.23586 1.23873 1.24065 1.24615 1.24966 1.25606 1.26097 1.26528 1.27138 1.27561 1.28553 1.28946 1.29169 1.29528 1.30159 1.30716 1.30947 1.31777 1.32347 1.32694 1.33421 1.33970 1.34559 1.35155 1.35644 1.36046 1.36574 1.36879 1.37491 1.38273 1.38665 1.39080 1.39951 1.40922 1.41061 1.41809 1.42214 1.42363 1.42637 1.43562 1.43965 1.44655 1.44866 1.45425 1.46393 1.46760 1.47072 1.47994 1.48248 1.48811 1.49260 1.50980 1.51225 1.52159 1.52439 1.53202 1.53600 1.54181 1.54642 1.55630 1.55814 1.56436 1.57050 1.57792 1.59145 1.60638 1.61235 1.62653 1.63494 1.63943 1.65215 1.66214 1.67266 1.67586 1.68944 1.69746 1.70927 1.71275 1.72066 1.73460 1.73885 1.74836 1.75622 1.76205 1.77491 1.78085 1.78964 1.79964 1.80910 1.81661 1.82171 1.82848 1.84042 1.84821 1.85839 1.86635 1.87269 1.87602 1.88305 1.89358 1.90330 1.91176 1.92414 1.93416 1.94240 1.95402 1.95983 1.96502 1.97701 1.98890 1.99450 2.00621 2.00925 2.02056 2.02941 2.03166 2.03657 2.05182 2.06307 2.07440 2.08749 2.08933 2.09669 2.10241 2.10324 2.11168 2.11772 2.13298 2.13642 2.14627 2.14837 2.15322 2.17144 2.18393 2.19309 2.19944 2.20826 2.21666 2.22481 2.23017 2.24558 2.26177 2.26493 2.27635 2.28343 2.29216 2.29836 2.30590 2.31539 2.32455 2.33001 2.34714 2.35325 2.36756 2.38682 2.39092 2.40801 2.43950 2.46623 2.48276 2.48546 2.49631 2.50638 2.52378 2.53142 2.54388 2.55756 2.61748 2.62610 2.64328 2.66217 2.67527 2.68765 2.69379 2.71013 2.73340 2.75113 2.77304 2.78534 2.80100 2.81234 2.82093 2.83044 2.83422 2.83798 2.85469 2.86035 2.86615 2.87349 2.87713 2.89053 2.89985 2.90584 2.90948 2.91568 2.92266 2.93077 2.93168 2.93526 2.94477 2.94755 2.94991 2.96316 2.97442 2.99256 2.99555 3.00673 3.01339 3.01486 3.02580 3.04121 3.05937 3.07129 3.07921 3.08395 3.08682 3.09886 3.10999 3.12065 3.13444 3.15936 3.16205 3.16936 3.17890 3.18655 3.19144 3.19760 3.20110 3.20713 3.22252 3.22707 3.23042 3.24185 3.25633 3.27057 3.27569 3.28147 3.29225 3.29572 3.30567 3.30986 3.31877 3.32049 3.32441 3.33610 3.34031 3.35042 3.36613 3.37378 3.38019 3.38439 3.39530 3.41449 3.42591 3.43105 3.45035 3.46437 3.47807 3.48551 3.51173 3.52130 3.52565 3.53984 3.54810 3.56118 3.57207 3.58574 3.59511 3.60243 3.60808 3.61340 3.61806 3.62972 3.63563 3.64129 3.65997 3.67254 3.68167 3.68388 3.70407 3.71952 3.74217 3.75546 3.78244 3.79800 3.80492 3.81443 3.83352 3.83766 3.84174 3.85557 3.86690 3.88024 3.89015 3.89444 3.90909 3.92268 3.92639 3.93431 3.94142 3.95134 3.96643 3.99564 4.00060 4.07441 4.08003 4.08838 4.09313 4.10430 4.12506 4.12629 4.13848 4.14584 4.15927 4.17192 4.20017 4.20409 4.21804 4.22972 4.23459 4.24163 4.25593 4.27309 4.28047 4.29069 4.29742 4.30038 4.30591 4.30971 4.31968 4.32642 4.32898 4.33284 4.33619 4.34469 4.35119 4.35831 4.36454 4.37073 4.37714 4.38111 4.38492 4.40237 4.40931 4.41398 4.41830 4.43641 4.44915 4.46579 4.49087 4.49238 4.49827 4.50638 4.51874 4.52391 4.53389 4.53601 4.54614 4.55041 4.56551 4.57829 4.57929 4.58887 4.59568 4.61410 4.62531 4.63763 4.65223 4.65412 4.66365 4.67345 4.68894 4.69774 4.70410 4.70735 4.71381 4.73731 4.74162 4.75173 4.75819 4.77109 4.78002 4.79436 4.83784 4.84958 4.85790 4.87935 4.91320 4.92573 4.94789 4.95722 4.97730 5.07450 5.11872 5.12767 5.14620 5.15852 5.16934 5.18363 5.19723 5.23342 5.24234 5.25952 5.28065 5.29040 5.31336 5.35160 5.37043 5.39177 5.40159 5.42750 5.44123 5.46219 5.46556 5.48871 5.52535 5.53267 5.55226 5.56517 5.57244 5.57903 5.61863 5.67694 5.69038 5.71283 5.72315 5.74546 5.75521 5.76259 5.76327 5.77458 5.78473 5.79938 5.80663 5.81311 5.81923 5.83352 5.85106 5.87498 5.89471 5.89780 5.90428 5.92779 5.97437 5.98867 6.00951 6.09416 6.22148 6.28020 6.34718 6.35803 6.43811 6.55017 6.84293 7.06021 7.13058 7.15907 7.18944 7.19561 7.20432 7.21068 7.21837 7.23065 7.26405 7.27998 7.31924 7.33038 7.36342 7.38400 7.39400 7.41121 7.41740 7.42803 7.44008 7.44749 7.45751 7.46805 7.51048 7.54995 7.56470 7.59546 7.67853 7.68220 7.68441 7.71095 7.74769 7.79373 7.81105 7.86330 7.88277 7.88896 7.89902 7.95303 7.96240 7.98468 7.99466 8.00000 8.05304 8.05937 8.17143 8.19895 8.20961 8.22593 8.22809 8.24596 8.27185 8.27483 8.29191 8.32281 8.38281 8.40345 8.41697 8.52058 8.54089 8.57752 8.58661 8.77827 10.40047 10.46681 10.52756 10.60941 10.71645 10.74395 11.10034 11.19423 11.31606 11.73395 14.26387 14.29401 14.33197 14.40167 14.40464 14.41512 14.42099 14.43530 14.47508 14.52645 14.53785 14.54939 14.74031 14.80385 14.84839 14.90019 14.96088 15.07439 17.53051 17.58448 17.79544 24.22704 24.24899 24.30406 24.38520 24.39592 24.48755 24.50434 24.53103 24.59327 25.12578 25.22482 25.58598 36.31549 36.38794 50.18562 50.19604 50.26286 164.39096 189.41718 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 37 38 39 40 S P O O O N N 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 H H H H H H -0.738856 1.378263 -0.683115 -0.514628 -0.498829 -0.756985 -1.046576 -0.092396 0.531139 -0.515786 -0.458193 0.814123 0.593756 -0.383428 -0.173126 0.007520 0.165311 -0.535109 -0.553520 0.110615 0.259295 0.144583 0.152334 0.151692 0.141161 0.202727 0.133243 0.156501 0.131913 0.157475 0.261442 0.171239 0.173092 0.155809 0.154198 0.150012 0.174944 0.174417 0.149197 0.154547 -0.00000 -0.1159 -1.1503 -1.5869 1.9633 -126.0310 -113.1946 -135.8796 -3.6659 -0.8503 0.4037 -0.9960 11.8405 -10.8445 -3.6659 -0.8503 0.4037 75.3895 -13.7148 -14.4346 1.3205 -26.2082 -6.8668 -5.2291 -1.4990 -13.8962 -7.1884 -5391.9604 -2562.3053 -945.3932 -115.6205 -12.0632 55.2718 7.4737 -27.7144 -5.9492 -1242.8338 -1080.3349 -613.2681 15.8626 -10.5469 1.2279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Single Point Diazinon CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.1556543 RMSD=2.978e-09 Dipole=0.0357749,0.7202598,0.2767839 Quadrupole=-1.5544479,-6.9756824,8.5301303,1.3128497,0.5718963,3.9334587 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.4095871319 -2.2702337991 0.6355097287 0 -1.7749492347 -0.3733517593 0.5262516881 0 -0.5639231433 0.6041367225 1.1172198098 0 -2.1583167601 0.2646727664 -0.8813639898 0 -2.9674312448 0.2146852689 1.4093089399 0 0.9586924504 0.1015622358 -0.5489265484 0 3.2466678599 0.6957018415 -0.2933800198 0 2.5424545251 -0.4792177831 -2.3106255131 0 2.2382935635 0.1466218359 -0.9666519339 0 1.8492378151 0.3005646764 -3.4408770715 0 2.1476969854 -1.9652839153 -2.3239669824 0 0.7077448992 0.6275446333 0.635051012 0 2.9706226332 1.244753968 0.9072094962 0 1.6846870766 1.2287021133 1.4288125275 0 4.1248173733 1.8612731098 1.6440374182 0 -1.9504443214 -0.4266225928 -2.1481782672 0 -3.0828312717 -0.1006665552 2.8274928342 0 -2.1734549738 0.5900382529 -3.2459072509 0 -4.2899465489 -0.9895861409 3.0479672969 0 3.6239987664 -0.3969344569 -2.442115708 0 0.7641585575 0.2692748125 -3.3241531756 0 2.1023059095 -0.1356259472 -4.4111114276 0 2.1600086443 1.3488398014 -3.4477280568 0 2.6848630465 -2.5231496116 -1.5524827592 0 2.3861110176 -2.4100323868 -3.2941106741 0 1.0784636008 -2.0879390133 -2.13773956 0 1.4353390125 1.6487905718 2.3931774484 0 4.5725470788 2.650943781 1.034832563 0 3.8189918186 2.2813810917 2.6034366293 0 4.8995167298 1.1089483206 1.8139843064 0 -0.9363092664 -0.8248866726 -2.1604990742 0 -2.6599296405 -1.2552261405 -2.204587081 0 -2.165754405 -0.583789302 3.1739601406 0 -3.1831217806 0.8622813009 3.3310388488 0 -2.0333411636 0.113162282 -4.2200636994 0 -3.1855095447 0.9972977989 -3.1993549488 0 -1.4617179094 1.4131752154 -3.1556752575 0 -4.1544730771 -1.9448643859 2.5376731238 0 -4.422263568 -1.1778748471 4.1175297149 0 -5.1929791551 -0.5094122172 2.6648683616