Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF29 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 60 60 360 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO3PS2)] C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 217.1621609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1945,-1.3352,-.8274;-1.1518,1.9127,-.3051;-1.1496,.1094,.3426;-2.5781,-.5891,.5594;-.4905,-.1382,1.7833;3.2151,.6018,-1.5605;2.5032,-.4706,.2907;1.0592,-.3403,-1.6906;2.364,-.026,-.9683;-3.594,-.4551,-.428;-.7885,.75,2.8604;3.6877,-.1784,1.0579;1.2998,-.9,-2.5952;.6075,.6013,-2.007;1.7474,-.9652,.7312;-3.8203,.5943,-.6206;-4.4782,-.9524,-.0373;-3.2997,-.9335,-1.3644;-1.8315,.6609,3.1659;-.5808,1.7845,2.5853;-.1487,.4594,3.6895;3.7569,.8801,1.3118;4.5866,-.4503,.5075;3.659,-.754,1.9792; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489033/Gau-613134.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489033/" 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 Dimethoate CONF29 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0899 1.8184 1.9162 1.6049 1.6036 1.4229 1.4276 1.2121 1.3424 1.4413 1.005 1.5241 1.0907 1.0913 1.0907 1.087 1.0919 1.0905 1.0904 1.0869 1.0908 1.0885 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 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 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.6942 117.5032 100.4617 102.0272 117.0171 116.7114 100.2136 120.0479 119.7341 121.1566 119.7464 118.9784 118.5625 105.3701 108.9259 108.0612 108.2891 107.077 123.8416 118.4525 117.705 111.178 106.7514 111.184 109.5637 109.0272 109.0877 111.1145 111.1103 106.6376 109.2918 109.1144 109.5145 111.8846 111.0302 108.7969 107.9269 108.5653 108.5536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 27.8246 155.9167 -101.1567 82.417 -156.5369 -41.9416 -84.065 44.3448 171.5416 173.9286 44.4509 -82.9492 -57.0638 -176.5121 64.6124 67.6902 -54.2289 -173.5097 2.408 -177.9452 178.4093 -1.9439 68.6326 -52.0189 -171.4228 -107.3989 131.9497 12.5457 177.7423 -1.924 58.0764 -121.5899 -57.5874 122.7463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 570 372 1155.5623287957 24 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= 360 RedAO= T EigKep= 1.64D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 24 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00110 0.00333 0.00554 0.01150 0.01219 0.01380 0.01656 0.02259 0.02802 0.03677 0.05072 0.06978 0.07537 0.07732 0.10247 0.10262 0.10714 0.10727 0.11817 0.12322 0.12657 0.13925 0.14902 0.15544 0.15815 0.15913 0.15968 0.16001 0.16024 0.16030 0.16116 0.16316 0.16502 0.19863 0.21240 0.21961 0.22281 0.23430 0.24354 0.24710 0.25155 0.26368 0.28930 0.31580 0.34160 0.34633 0.34715 0.34733 0.34757 0.34768 0.34925 0.35067 0.35120 0.35170 0.35258 0.37350 0.40403 0.41799 0.43696 0.46030 0.47362 0.49413 0.52041 0.58398 0.99433 -2.40106598e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.00804 3.48422 3.66783 3.05993 3.06117 2.72920 2.73466 2.31008 2.55338 2.74981 1.90654 2.89633 2.06101 2.06235 2.06295 2.05628 2.06507 2.06291 2.06354 2.05621 2.06838 2.06046 2.06038 1.77251 2.05963 1.78135 1.75785 2.03875 2.03550 1.73871 2.11805 2.10615 2.11111 2.09246 2.07046 2.09076 1.83072 1.90009 1.87269 1.87870 1.88162 2.15884 2.05045 2.07387 1.92595 1.84537 1.92507 1.92728 1.92013 1.91890 1.91967 1.92497 1.84610 1.92669 1.92072 1.92422 1.94490 1.91343 1.90183 1.88658 1.90729 1.90956 0.54459 2.80483 -1.69151 1.38142 -2.79954 -0.78942 -1.47198 0.80122 3.00925 -3.09535 0.93612 -1.27412 -1.01645 -3.10068 1.10872 1.13441 -0.99476 -3.07524 0.06532 -3.06857 3.05997 -0.07393 1.32140 -0.76639 -2.85579 -1.67506 2.52034 0.43093 2.99001 -0.15880 0.90889 -2.23992 -1.11213 2.02224 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00003 -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 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 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 -0.00001 -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 -0.00005 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00000 0.00001 0.00001 0.00002 0.00005 0.00008 0.00007 0.00003 -0.00001 -0.00000 0.00010 0.00014 0.00010 -0.00003 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00006 0.00006 0.00006 -0.00003 -0.00005 -0.00012 -0.00015 0.00063 0.00064 0.00064 0.00072 0.00073 0.00074 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00013 -0.00004 -0.00004 -0.00010 -0.00012 0.00008 0.00010 -0.00002 0.00008 -0.00008 -0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00010 0.00003 -0.00000 -0.00005 0.00001 0.00002 0.00007 -0.00003 0.00002 -0.00003 -0.00005 -0.00004 0.00007 -0.00003 -0.00004 -0.00004 -0.00005 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00003 0.00006 0.00004 0.00003 0.00006 0.00004 0.00002 -0.00003 -0.00003 -0.00007 0.00000 -0.00006 -0.00002 0.00005 0.00014 0.00010 -0.00037 -0.00048 -0.00039 0.00028 0.00032 0.00026 0.00005 0.00004 0.00005 0.00013 0.00012 0.00013 0.00035 0.00036 0.00004 0.00005 -0.00011 -0.00014 -0.00010 0.00020 0.00017 0.00021 -0.00003 -0.00003 -0.00015 -0.00015 -0.00008 -0.00008 0.00008 -0.00004 -0.00003 -0.00007 -0.00008 0.00005 0.00006 -0.00001 0.00006 -0.00006 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00009 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00002 0.00008 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00006 0.00002 0.00005 0.00007 0.00013 0.00010 -0.00027 -0.00034 -0.00029 0.00025 0.00028 0.00023 0.00006 0.00005 0.00005 0.00018 0.00018 0.00018 0.00033 0.00030 -0.00008 -0.00010 0.00052 0.00049 0.00054 0.00092 0.00090 0.00095 -0.00007 -0.00005 -0.00016 -0.00014 -0.00010 -0.00007 4.00811 3.48418 3.66780 3.05986 3.06109 2.72924 2.73472 2.31007 2.55344 2.74975 1.90654 2.89632 2.06100 2.06236 2.06294 2.05628 2.06506 2.06290 2.06353 2.05621 2.06840 2.06046 2.06038 1.77254 2.05959 1.78132 1.75786 2.03876 2.03552 1.73873 2.11813 2.10618 2.11112 2.09241 2.07045 2.09079 1.83077 1.90006 1.87269 1.87868 1.88157 2.15882 2.05049 2.07385 1.92592 1.84535 1.92503 1.92732 1.92016 1.91892 1.91963 1.92494 1.84608 1.92673 1.92075 1.92424 1.94498 1.91342 1.90184 1.88656 1.90727 1.90951 0.54464 2.80485 -1.69146 1.38149 -2.79940 -0.78933 -1.47225 0.80088 3.00897 -3.09510 0.93639 -1.27389 -1.01640 -3.10064 1.10877 1.13459 -0.99458 -3.07505 0.06565 -3.06827 3.05989 -0.07403 1.32192 -0.76589 -2.85525 -1.67413 2.52124 0.43188 2.98994 -0.15885 0.90874 -2.24005 -1.11222 2.02217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001380 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199174e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.121 1.8438 1.9409 1.6192 1.6199 1.4442 1.4471 1.2224 1.3512 1.4551 1.0089 1.5327 1.0906 1.0913 1.0917 1.0881 1.0928 1.0916 1.092 1.0881 1.0945 1.0903 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 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 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.5576 118.0082 102.0636 100.7173 116.8117 116.6257 99.6206 121.3551 120.6733 120.9579 119.8889 118.6289 119.7915 104.8925 108.867 107.2971 107.6414 107.8088 123.6922 117.4822 118.8242 110.3488 105.7321 110.2981 110.4252 110.0156 109.9449 109.9889 110.2925 105.7739 110.3913 110.0494 110.2494 111.4348 109.6316 108.9666 108.093 109.2798 109.4095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 31.2025 160.7047 -96.9161 79.1496 -160.4017 -45.2307 -84.3383 45.9067 172.4175 -177.3503 53.6355 -73.0015 -58.2384 -177.656 63.5247 64.9967 -56.9953 -176.198 3.7426 -175.8164 175.3232 -4.2358 75.7107 -43.9108 -163.625 -95.9736 144.4048 24.6906 171.315 -9.0986 52.0758 -128.3378 -63.7203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248166708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1945,-1.3351,-.8274;-1.1518,1.9127,-.3051;-1.1496,.1094,.3426;-2.5782,-.5891,.5594;-.4905,-.1382,1.7833;3.2151,.6018,-1.5605;2.5032,-.4705,.2907;1.0592,-.3403,-1.6906;2.364,-.026,-.9683;-3.594,-.4551,-.428;-.7885,.75,2.8604;3.6877,-.1784,1.0579;1.2998,-.9,-2.5952;.6075,.6013,-2.007;1.7474,-.9652,.7312;-3.8203,.5943,-.6206;-4.4782,-.9524,-.0373;-3.2997,-.9335,-1.3644;-1.8315,.6609,3.1659;-.5808,1.7844,2.5853;-.1487,.4594,3.6895;3.7569,.8801,1.3118;4.5866,-.4503,.5075;3.659,-.754,1.9792; 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0.9466498 0.4249846 0.3808977 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= 372 372 372 372 372 MxSgAt= 24 MxSgA2= 24. 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= 360 RedAO= T EigKep= 1.81D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 1.18276036e+00 8.13995669e-01 -1.08340440e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001366435 -0.011649788 -0.003449887 -0.000279970 0.014210122 -0.004667673 0.002266102 -0.003198143 -0.001266424 -0.002945473 -0.002344921 0.008191850 0.005013028 -0.004629587 0.000647487 0.011291072 0.008511963 -0.007839336 -0.000624303 -0.002152570 0.004400992 0.000627456 0.002071966 -0.006200407 -0.009059697 -0.004275075 0.000221718 -0.011250617 -0.000198272 -0.007683103 -0.001152659 0.005689217 0.011108625 0.005761513 0.000331086 0.005573295 0.001104703 -0.000521494 -0.000066933 0.001123982 0.000506575 0.000271244 -0.002940829 -0.001061084 0.001042603 0.000269839 0.001376586 0.000720268 -0.000490413 -0.000915933 0.001391218 0.001643745 -0.001034731 -0.000582749 -0.001908756 -0.001233765 -0.000669030 0.000926100 0.000836984 -0.001071322 0.001264772 -0.001237516 0.000427945 -0.000279610 0.002514096 -0.000490814 0.001236358 -0.000195493 -0.002277386 -0.000229908 -0.001400220 0.002267818 0.014210122 0.004426392 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1616.23401346227 -1616.23401460543 -0.000001143159 -1616.23401461303 -0.000000007602 -1616.23401461998 -0.000000006949 -1616.23401462082 -0.000000000842 -1616.23401462088 -0.000000000054 -1616.23401462094 -0.000000000061 -1616.23401462095 -0.000000000009 -1616.23401462 8 1.612727233097e+03 -6.115484381745e+03 1.741497013187e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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) PT29135.100S 2024-09-17T11:06:42.000 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.341158 0.007043 -0.602629 -0.051913 -0.089004 -0.358241 -0.199123 -0.350918 -0.053191 -0.305891 -0.347421 -0.252902 0.216261 0.240455 0.299948 0.186712 0.164084 0.170663 0.174310 0.193493 0.159897 0.161377 0.162642 0.133190 -0.00000 -88.87733 -88.82494 -77.20446 -19.17852 -19.17790 -19.09078 -14.34452 -10.27969 -10.24688 -10.24601 -10.22461 -10.20619 -7.96393 -7.91271 -6.68709 -5.92749 -5.92411 -5.91791 -5.87702 -5.86944 -5.86924 -4.84936 -4.84844 -4.84726 -1.09941 -1.05883 -1.04530 -0.93052 -0.82466 -0.77475 -0.72473 -0.72247 -0.71858 -0.67933 -0.59600 -0.58486 -0.53986 -0.52767 -0.50611 -0.49521 -0.48292 -0.48006 -0.46934 -0.46555 -0.45191 -0.43773 -0.41749 -0.41416 -0.40075 -0.38145 -0.37664 -0.36597 -0.35547 -0.34223 -0.32578 -0.29562 -0.26724 -0.26527 -0.26218 -0.25242 -0.03633 -0.01192 -0.00213 0.00130 0.00307 0.01153 0.01709 0.02067 0.02458 0.03183 0.03697 0.04285 0.04600 0.05199 0.05959 0.06146 0.06671 0.07280 0.07885 0.08127 0.08425 0.08938 0.09066 0.09269 0.10141 0.10371 0.10701 0.10937 0.11607 0.12745 0.13002 0.13414 0.13981 0.14434 0.15279 0.15496 0.16228 0.16678 0.16988 0.17528 0.17807 0.18234 0.19759 0.20030 0.20489 0.20912 0.21481 0.21813 0.22332 0.22888 0.23548 0.24045 0.24658 0.24975 0.25835 0.26306 0.26870 0.27779 0.29027 0.29612 0.29943 0.30076 0.30769 0.31486 0.31560 0.32691 0.33099 0.33547 0.34323 0.34770 0.35181 0.35494 0.36304 0.37009 0.37638 0.37999 0.39095 0.39473 0.39977 0.42188 0.44734 0.45133 0.46649 0.46691 0.47118 0.49418 0.50415 0.51788 0.53060 0.53992 0.54691 0.56018 0.58328 0.59931 0.60050 0.60447 0.61232 0.61652 0.62726 0.64195 0.64715 0.65942 0.66554 0.67642 0.67689 0.68895 0.70386 0.71082 0.71798 0.73520 0.74132 0.76925 0.77199 0.79408 0.82024 0.82711 0.84014 0.84741 0.85120 0.86413 0.87635 0.88554 0.90919 0.91666 0.93096 0.94088 0.95136 0.97051 0.99640 1.00491 1.01649 1.04220 1.05394 1.05948 1.07536 1.10063 1.11719 1.13709 1.14193 1.15308 1.18504 1.19798 1.20336 1.21262 1.22675 1.24647 1.27025 1.28356 1.31112 1.32319 1.36282 1.38224 1.41435 1.42111 1.42667 1.42837 1.45825 1.51403 1.51868 1.52475 1.52762 1.54132 1.54904 1.55935 1.56174 1.57692 1.58974 1.61040 1.63395 1.63916 1.64935 1.65768 1.66265 1.67264 1.67955 1.68115 1.69874 1.71827 1.73186 1.73762 1.76405 1.76587 1.77557 1.79161 1.81666 1.84092 1.85701 1.87016 1.91235 1.92054 1.93408 1.95605 1.98391 1.98938 2.01047 2.04728 2.07479 2.09435 2.10329 2.11339 2.12085 2.15334 2.16269 2.17293 2.22545 2.28604 2.37167 2.40684 2.42515 2.43690 2.45737 2.45879 2.46941 2.47521 2.48152 2.49768 2.51688 2.53125 2.53625 2.55803 2.57100 2.59295 2.59669 2.60629 2.63295 2.65951 2.69426 2.75915 2.76466 2.80474 2.86063 2.86763 2.88001 2.88862 2.90113 2.91446 2.94356 2.95541 2.96467 2.97011 3.00207 3.01776 3.04827 3.07559 3.09046 3.15671 3.23889 3.27431 3.35806 3.38065 3.38931 3.59980 3.62237 3.74574 3.75857 3.76377 3.76611 3.78613 3.79308 3.82626 3.87144 3.94862 3.97648 4.01021 4.11905 4.83738 4.93499 4.99563 5.02384 5.04864 5.08491 5.08877 5.22673 5.44286 5.46877 5.76030 7.14210 7.90312 7.95173 13.93204 13.94943 13.95684 17.32023 17.35753 17.36896 17.42180 17.45898 17.48537 23.82045 23.87639 23.88591 23.88762 23.92744 35.59403 49.85764 49.86718 50.02239 163.26925 189.08587 189.14412 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.375862 0.035110 -0.648947 -0.066428 -0.142065 -0.362905 -0.214922 -0.315069 -0.082690 -0.296247 -0.324957 -0.253900 0.213928 0.242284 0.322363 0.187912 0.165728 0.171509 0.176618 0.196071 0.160785 0.158489 0.166807 0.134664 -0.00000 1.41228782e+00 9.41590357e-01 -9.90170228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5897 2.3933 -2.5168 4.9948 -97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018 -2.5524 10.5594 -8.0071 -8.4314 4.4741 1.7018 91.4712 27.4313 -7.6816 5.6879 23.7768 -32.2092 -1.0228 3.8265 -8.0146 -3.8504 -2662.3128 -933.2224 -617.3680 -178.5334 50.7109 30.2190 -6.8348 -17.2786 -6.1174 -586.3659 -571.0815 -273.3137 28.6241 7.6616 -6.8906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1616.2340146 3.356E-9 1.099E-5 -0.0164544,-4.4470496,4.463504,-1.3440003,7.9663384,4.14464 C01 [X(C5H12N1O3P1S2)] -1.277701 -0.673412 1.33251 0.000004508 0.000000892 -0.000012796 0.000001994 -0.000008678 -0.000000683 -0.000010121 0.000003177 0.000032399 0.000027632 0.000002300 -0.000014210 -0.000011933 0.000003780 -0.000025728 0.000001187 -0.000003580 0.000005927 0.000017735 -0.000020538 0.000031009 -0.000006288 -0.000013338 0.000017524 -0.000000116 0.000018832 -0.000035734 -0.000016079 0.000003715 -0.000003452 -0.000002934 0.000006175 0.000018436 -0.000021902 0.000002874 -0.000013955 0.000002946 0.000004328 -0.000001495 -0.000000753 0.000004903 -0.000002650 -0.000001320 0.000002918 0.000001731 0.000002469 0.000000979 0.000000985 0.000001435 -0.000000593 0.000000480 0.000002198 -0.000000010 -0.000000028 -0.000000404 -0.000003830 -0.000002275 0.000000494 -0.000001676 -0.000002505 0.000000526 -0.000003230 -0.000001795 0.000003428 0.000004459 0.000004031 0.000003837 -0.000001174 0.000002653 0.000001462 -0.000002684 0.000002132 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; Gaussian 16 GINC-HAMILTON32 ALCAMI Optimization Dimethoate CONF29 gas EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; Optimization Dimethoate CONF29 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 3 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.121 1.8438 1.9409 1.6192 1.6199 1.4442 1.4471 1.2224 1.3512 1.4551 1.0089 1.5327 1.0906 1.0913 1.0917 1.0881 1.0928 1.0916 1.092 1.0881 1.0945 1.0903 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 9 9 12 1 1 1 9 9 13 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 7 7 7 22 22 23 1 3 3 3 3 3 3 4 5 7 7 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 12 12 12 8 2 4 5 4 5 5 10 11 12 15 15 9 13 14 13 14 14 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 101.5576 118.0082 102.0636 100.7173 116.8117 116.6257 99.6206 121.3551 120.6733 120.9579 119.8889 118.6289 119.7915 104.8925 108.867 107.2971 107.6414 107.8088 123.6922 117.4822 118.8242 110.3488 105.7321 110.2981 110.4252 110.0156 109.9449 109.9889 110.2925 105.7739 110.3913 110.0494 110.2494 111.4348 109.6316 108.9666 108.093 109.2798 109.4095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 2 4 5 9 13 14 10 10 10 11 11 11 16 17 18 19 20 21 6 8 6 8 22 23 24 22 23 24 6 7 6 7 6 7 31.2025 160.7047 -96.9161 79.1496 -160.4017 -45.2307 -84.3383 45.9067 172.4175 -177.3503 53.6355 -73.0015 -58.2384 -177.656 63.5247 64.9967 -56.9953 -176.198 3.7426 -175.8164 175.3232 -4.2358 75.7107 -43.9108 -163.625 -95.9736 144.4048 24.6906 171.315 -9.0986 52.0758 -128.3378 -63.7203 115.8661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00061 0.00198 0.00226 0.00400 0.00466 0.00664 0.00999 0.01593 0.01882 0.03947 0.04959 0.05183 0.06056 0.06084 0.08462 0.08476 0.08534 0.08563 0.09071 0.10911 0.11167 0.11791 0.12145 0.12623 0.12786 0.12990 0.13276 0.13598 0.14757 0.15665 0.17004 0.17254 0.17540 0.17763 0.18495 0.18691 0.18777 0.18830 0.19007 0.20364 0.21107 0.22844 0.25811 0.27717 0.29984 0.32107 0.32654 0.33178 0.33389 0.33539 0.33962 0.34032 0.34093 0.34158 0.34215 0.34719 0.34846 0.35288 0.37148 0.37484 0.38197 0.44747 0.46784 0.48827 0.80210 Angle between quadratic step and forces= 77.51 degrees. 1 2 0.00058164 0.00000024 0.00000020 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.00804 3.48422 3.66783 3.05993 3.06117 2.72920 2.73466 2.31008 2.55338 2.74981 1.90654 2.89633 2.06101 2.06235 2.06295 2.05628 2.06507 2.06291 2.06354 2.05621 2.06838 2.06046 2.06038 1.77251 2.05963 1.78135 1.75785 2.03875 2.03550 1.73871 2.11805 2.10615 2.11111 2.09246 2.07046 2.09076 1.83072 1.90009 1.87269 1.87870 1.88162 2.15884 2.05045 2.07387 1.92595 1.84537 1.92507 1.92728 1.92013 1.91890 1.91967 1.92497 1.84610 1.92669 1.92072 1.92422 1.94490 1.91343 1.90183 1.88658 1.90729 1.90956 0.54459 2.80483 -1.69151 1.38142 -2.79954 -0.78942 -1.47198 0.80122 3.00925 -3.09535 0.93612 -1.27412 -1.01645 -3.10068 1.10872 1.13441 -0.99476 -3.07524 0.06532 -3.06857 3.05997 -0.07393 1.32140 -0.76639 -2.85579 -1.67506 2.52034 0.43093 2.99001 -0.15880 0.90889 -2.23992 -1.11213 2.02224 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00003 -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 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -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 -0.00000 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00002 -0.00009 -0.00009 0.00002 0.00005 -0.00002 0.00009 -0.00005 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00004 0.00001 0.00004 0.00016 0.00008 -0.00003 -0.00008 -0.00006 0.00009 0.00002 0.00001 -0.00003 -0.00005 -0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00002 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00015 0.00012 0.00015 -0.00024 -0.00020 -0.00025 -0.00062 -0.00070 -0.00063 0.00026 0.00031 0.00022 0.00026 0.00024 0.00024 0.00040 0.00040 0.00040 0.00071 0.00054 -0.00063 -0.00080 0.00004 0.00002 0.00008 0.00136 0.00134 0.00140 0.00053 0.00069 0.00045 0.00061 0.00056 0.00072 0.00007 -0.00008 -0.00002 -0.00009 -0.00009 0.00002 0.00005 -0.00002 0.00009 -0.00005 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00004 0.00001 0.00004 0.00016 0.00008 -0.00003 -0.00008 -0.00006 0.00009 0.00002 0.00001 -0.00003 -0.00005 -0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00003 -0.00002 0.00004 0.00004 0.00002 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00015 0.00012 0.00015 -0.00024 -0.00020 -0.00025 -0.00062 -0.00070 -0.00063 0.00026 0.00031 0.00022 0.00026 0.00024 0.00024 0.00040 0.00040 0.00040 0.00071 0.00054 -0.00063 -0.00080 0.00004 0.00002 0.00008 0.00136 0.00134 0.00140 0.00053 0.00069 0.00045 0.00061 0.00056 0.00072 4.00811 3.48414 3.66781 3.05985 3.06108 2.72922 2.73471 2.31006 2.55347 2.74975 1.90655 2.89633 2.06101 2.06236 2.06294 2.05628 2.06506 2.06290 2.06353 2.05621 2.06841 2.06046 2.06039 1.77251 2.05958 1.78130 1.75787 2.03879 2.03551 1.73874 2.11820 2.10623 2.11108 2.09238 2.07041 2.09085 1.83074 1.90010 1.87266 1.87864 1.88156 2.15883 2.05048 2.07386 1.92593 1.84535 1.92503 1.92732 1.92015 1.91892 1.91962 1.92494 1.84608 1.92673 1.92076 1.92424 1.94497 1.91342 1.90185 1.88657 1.90728 1.90950 0.54473 2.80494 -1.69135 1.38118 -2.79973 -0.78968 -1.47260 0.80052 3.00862 -3.09509 0.93642 -1.27390 -1.01619 -3.10044 1.10896 1.13480 -0.99436 -3.07484 0.06603 -3.06804 3.05934 -0.07473 1.32144 -0.76637 -2.85571 -1.67370 2.52168 0.43234 2.99054 -0.15812 0.90935 -2.23930 -1.11156 2.02297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002358 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.153709e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1145.0513608632 24 24 24 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 -0.0252400228 0.000000 3.483106 0.000000 2.120962 1.940932 0.000000 2.925062 3.037170 1.619246 0.000000 2.898346 3.034705 1.619902 2.474425 0.000000 4.030456 4.880702 4.862887 6.383360 5.030861 0.000000 3.135620 4.336297 3.640938 5.064244 3.193870 2.269943 0.000000 1.843769 3.532219 3.076516 4.378574 3.779135 2.360653 2.484289 0.000000 2.925172 4.129961 3.772094 5.255466 3.894452 1.222442 1.351191 1.532672 0.000000 3.638268 3.476570 2.672350 1.444229 3.867068 7.174568 6.190077 5.000848 6.134264 0.000000 4.318651 3.524018 2.666455 3.137900 1.447120 6.086402 4.232327 5.094852 5.050993 4.457018 0.000000 4.577056 5.364446 4.853098 6.270393 4.092797 2.788388 1.455134 3.841926 2.442530 7.478354 4.786594 0.000000 2.371200 4.482258 4.006602 5.129571 4.757724 2.594970 3.210445 1.090637 2.128987 5.592671 6.121092 4.478572 0.000000 2.427322 2.886844 3.038871 4.382815 4.021225 2.674313 3.143520 1.091346 2.134000 4.820431 5.188959 4.394383 1.763119 0.000000 2.639084 4.025697 2.959876 4.246743 2.312289 3.159816 1.008900 2.636010 2.049934 5.467264 3.445062 2.131223 3.458790 3.312674 0.000000 4.217482 3.072774 2.929053 2.091416 4.218677 7.322931 6.512320 5.275401 6.375067 1.091666 4.620846 7.750095 5.929140 4.873702 5.875085 0.000000 4.459764 4.466141 3.545279 2.030281 4.472615 8.157767 7.023174 5.971414 7.075046 1.088136 4.893522 8.278036 6.529607 5.869643 6.222524 1.790217 0.000000 3.273122 3.787124 2.967458 2.091644 4.321878 6.905804 6.153428 4.609030 5.915038 1.092786 5.170845 7.533363 5.014351 4.465933 5.513213 1.789569 1.785907 0.000000 4.718586 3.906899 2.964826 2.843029 2.089468 7.010328 5.177707 5.762910 5.928160 4.051026 1.091645 5.825490 6.747283 5.824741 4.319493 4.241078 4.273900 4.909094 0.000000 4.742474 3.102242 2.910296 3.619957 2.093478 5.992589 4.403801 5.203727 5.091072 4.772634 1.091976 4.859809 6.280811 5.098956 3.805209 4.691077 5.320824 5.503681 1.792984 0.000000 4.875698 4.479299 3.542643 4.040650 2.033275 6.294482 4.250842 5.585663 5.292724 5.420142 1.088099 4.525957 6.582509 5.822527 3.485675 5.669122 5.791090 6.089692 1.786081 1.788532 0.000000 5.111254 5.161286 5.006695 6.494827 4.267056 3.044558 2.116485 4.260624 2.881204 7.678532 4.716119 1.094538 5.007880 4.565228 2.734723 7.805333 8.512149 7.825711 5.801246 4.553126 4.488935 0.000000 5.116395 6.160989 5.703273 7.135478 5.082729 2.591348 2.091023 4.141401 2.648701 8.279645 5.859657 1.090347 4.548174 4.748159 2.937729 8.569567 9.107980 8.224840 6.887027 5.928257 5.602201 1.768652 0.000000 4.931048 5.893155 5.124861 6.376737 4.064845 3.815198 2.082662 4.560338 3.312283 7.688624 4.616382 1.090304 5.205250 5.199959 2.333567 8.046423 8.381283 7.821357 5.615070 4.853822 4.131641 1.781809 1.779816 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-1.2832,-1.1421;1.1191,-.1073,1.9484;1.152,.0887,.0176;2.6029,.0246,-.6984;.618,1.4971,-.5783;-3.5226,-1.0301,.7551;-2.4286,.5462,-.4579;-1.3791,-1.66,-.0073;-2.5416,-.6695,.121;3.5653,-.9966,-.3565;1.1668,2.752,-.111;-3.4642,1.5545,-.2897;-1.7927,-2.5996,-.3755;-.9847,-1.8387,.9945;-1.5652,.8104,-.9079;3.7998,-.9557,.7089;4.4512,-.7774,-.949;3.1779,-1.9848,-.6165;2.2203,2.8245,-.3874;1.0507,2.8363,.9715;.5951,3.53,-.6128;-3.4192,2.0123,.7035;-4.4458,1.0945,-.4064;-3.3334,2.3267,-1.0482; 0.9466498 0.4249846 0.3808977 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= 360 RedAO= T EigKep= 1.81D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.23401462091 -1616.23401462 1 1.612727233440e+03 -6.115484377937e+03 1.741497009036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7405 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 860000000 NMat= 72 IRICut= 180 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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.00% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.40D-14 1.33D-09 XBig12= 1.55D+02 4.31D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.40D-14 1.33D-09 XBig12= 4.96D+01 9.95D-01. 72 vectors produced by pass 2 Test12= 2.40D-14 1.33D-09 XBig12= 5.38D-01 7.80D-02. 72 vectors produced by pass 3 Test12= 2.40D-14 1.33D-09 XBig12= 2.54D-03 5.72D-03. 72 vectors produced by pass 4 Test12= 2.40D-14 1.33D-09 XBig12= 1.74D-05 4.46D-04. 61 vectors produced by pass 5 Test12= 2.40D-14 1.33D-09 XBig12= 2.90D-08 1.60D-05. 22 vectors produced by pass 6 Test12= 2.40D-14 1.33D-09 XBig12= 3.34D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.33D-09 XBig12= 3.25D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.855 2.499 139.090 -1.109 0.547 131.820 207.521 14.946 200.113 -5.967 -1.826 236.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10761.600S 2024-09-17T11:32:44.000 -88.87733 -88.82494 -77.20446 -19.17852 -19.17790 -19.09078 -14.34452 -10.27969 -10.24688 -10.24601 -10.22461 -10.20619 -7.96393 -7.91271 -6.68709 -5.92749 -5.92411 -5.91791 -5.87702 -5.86944 -5.86924 -4.84936 -4.84844 -4.84726 -1.09941 -1.05883 -1.04530 -0.93052 -0.82466 -0.77475 -0.72473 -0.72247 -0.71858 -0.67933 -0.59600 -0.58486 -0.53986 -0.52767 -0.50611 -0.49521 -0.48292 -0.48006 -0.46934 -0.46555 -0.45191 -0.43773 -0.41749 -0.41416 -0.40075 -0.38145 -0.37664 -0.36597 -0.35547 -0.34223 -0.32578 -0.29562 -0.26724 -0.26527 -0.26218 -0.25242 -0.03633 -0.01192 -0.00213 0.00130 0.00307 0.01153 0.01709 0.02067 0.02458 0.03183 0.03697 0.04285 0.04600 0.05199 0.05959 0.06146 0.06671 0.07280 0.07885 0.08127 0.08425 0.08938 0.09066 0.09269 0.10141 0.10371 0.10701 0.10937 0.11607 0.12745 0.13002 0.13414 0.13981 0.14434 0.15279 0.15496 0.16228 0.16678 0.16988 0.17528 0.17807 0.18234 0.19759 0.20030 0.20489 0.20912 0.21481 0.21813 0.22332 0.22888 0.23548 0.24045 0.24658 0.24975 0.25835 0.26306 0.26870 0.27779 0.29027 0.29612 0.29943 0.30076 0.30769 0.31486 0.31560 0.32691 0.33099 0.33547 0.34323 0.34770 0.35181 0.35494 0.36304 0.37009 0.37638 0.37999 0.39095 0.39473 0.39977 0.42188 0.44734 0.45133 0.46649 0.46691 0.47118 0.49418 0.50415 0.51788 0.53060 0.53992 0.54691 0.56018 0.58328 0.59931 0.60050 0.60447 0.61232 0.61652 0.62726 0.64195 0.64715 0.65942 0.66554 0.67642 0.67689 0.68895 0.70386 0.71082 0.71798 0.73520 0.74132 0.76925 0.77199 0.79408 0.82024 0.82711 0.84014 0.84741 0.85120 0.86413 0.87635 0.88554 0.90919 0.91666 0.93096 0.94088 0.95136 0.97051 0.99640 1.00491 1.01649 1.04220 1.05394 1.05948 1.07536 1.10063 1.11719 1.13709 1.14193 1.15308 1.18504 1.19798 1.20336 1.21262 1.22675 1.24647 1.27025 1.28356 1.31112 1.32319 1.36282 1.38224 1.41435 1.42111 1.42667 1.42837 1.45825 1.51403 1.51868 1.52475 1.52762 1.54132 1.54904 1.55935 1.56174 1.57692 1.58974 1.61040 1.63395 1.63916 1.64935 1.65768 1.66265 1.67264 1.67955 1.68115 1.69874 1.71827 1.73186 1.73762 1.76405 1.76587 1.77557 1.79161 1.81666 1.84092 1.85701 1.87016 1.91235 1.92054 1.93408 1.95605 1.98391 1.98938 2.01047 2.04728 2.07479 2.09435 2.10329 2.11339 2.12085 2.15334 2.16269 2.17293 2.22545 2.28604 2.37167 2.40684 2.42515 2.43690 2.45737 2.45879 2.46941 2.47521 2.48152 2.49768 2.51688 2.53125 2.53625 2.55803 2.57100 2.59295 2.59669 2.60629 2.63295 2.65951 2.69425 2.75915 2.76466 2.80474 2.86063 2.86763 2.88001 2.88862 2.90113 2.91446 2.94356 2.95541 2.96467 2.97011 3.00207 3.01776 3.04827 3.07559 3.09046 3.15671 3.23889 3.27431 3.35806 3.38065 3.38931 3.59980 3.62237 3.74574 3.75857 3.76377 3.76611 3.78613 3.79308 3.82626 3.87144 3.94862 3.97648 4.01021 4.11905 4.83738 4.93499 4.99563 5.02384 5.04864 5.08491 5.08877 5.22673 5.44286 5.46877 5.76030 7.14210 7.90312 7.95173 13.93204 13.94943 13.95684 17.32023 17.35753 17.36896 17.42180 17.45898 17.48537 23.82045 23.87639 23.88591 23.88762 23.92744 35.59403 49.85764 49.86718 50.02239 163.26925 189.08587 189.14412 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.375862 0.035110 -0.648947 -0.066428 -0.142065 -0.362905 -0.214922 -0.315069 -0.082691 -0.296247 -0.324957 -0.253900 0.213928 0.242284 0.322363 0.187912 0.165728 0.171509 0.176618 0.196071 0.160785 0.158489 0.166807 0.134664 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S P O O O N C C C C C 0.375862 0.035110 -0.648947 -0.066428 -0.142065 -0.362905 0.107440 0.141142 -0.082691 0.228902 0.208518 0.206060 -0.00000 1.41228755e+00 9.41589937e-01 -9.90169236e-01 1.57854936e+02 2.49855254e+00 1.39090174e+02 -1.10910012e+00 5.47231774e-01 1.31819643e+02 -1.8143 -0.0008 0.0002 0.0015 4.6509 7.1174 19.6525 33.4057 48.1992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5469 33.3616 48.1907 55.3683 71.2589 89.9824 117.8980 123.8782 147.4947 153.8670 173.2184 192.2703 205.9805 240.7894 270.3981 305.8947 344.0133 354.0770 414.1199 422.5298 479.8577 508.1488 596.2113 629.3611 645.0234 732.6030 775.7330 791.8608 887.8084 900.7234 1026.1692 1053.1882 1088.1201 1146.1419 1167.3769 1174.9921 1183.9725 1189.9488 1190.7708 1211.2745 1275.7660 1287.3730 1426.2811 1454.1355 1467.7625 1472.9811 1481.4508 1488.1931 1490.7714 1498.8525 1499.8515 1509.6237 1574.5884 1733.2644 3026.0231 3033.1060 3037.0762 3071.8444 3093.8818 3109.8847 3115.6644 3125.6332 3129.8207 3145.5021 3145.6494 3612.5512 5.7592 1.8813 2.2053 2.6836 2.6812 2.2177 1.1614 1.4719 4.2910 2.9914 3.9767 3.8175 4.0729 4.2491 6.0298 4.5876 7.8608 6.2636 6.5832 7.7239 1.7821 4.7970 2.3006 3.1661 15.0926 5.1863 8.2711 10.8172 2.9122 2.2863 11.0090 10.1247 5.2459 1.2934 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AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; 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 Dimethoate CONF29 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1145.0513608632 24 24 24 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 -0.0252400228 0.000000 3.483106 0.000000 2.120962 1.940932 0.000000 2.925062 3.037170 1.619246 0.000000 2.898346 3.034705 1.619902 2.474425 0.000000 4.030456 4.880702 4.862887 6.383360 5.030861 0.000000 3.135620 4.336297 3.640938 5.064244 3.193870 2.269943 0.000000 1.843769 3.532219 3.076516 4.378574 3.779135 2.360653 2.484289 0.000000 2.925172 4.129961 3.772094 5.255466 3.894452 1.222442 1.351191 1.532672 0.000000 3.638268 3.476570 2.672350 1.444229 3.867068 7.174568 6.190077 5.000848 6.134264 0.000000 4.318651 3.524018 2.666455 3.137900 1.447120 6.086402 4.232327 5.094852 5.050993 4.457018 0.000000 4.577056 5.364446 4.853098 6.270393 4.092797 2.788388 1.455134 3.841926 2.442530 7.478354 4.786594 0.000000 2.371200 4.482258 4.006602 5.129571 4.757724 2.594970 3.210445 1.090637 2.128987 5.592671 6.121092 4.478572 0.000000 2.427322 2.886844 3.038871 4.382815 4.021225 2.674313 3.143520 1.091346 2.134000 4.820431 5.188959 4.394383 1.763119 0.000000 2.639084 4.025697 2.959876 4.246743 2.312289 3.159816 1.008900 2.636010 2.049934 5.467264 3.445062 2.131223 3.458790 3.312674 0.000000 4.217482 3.072774 2.929053 2.091416 4.218677 7.322931 6.512320 5.275401 6.375067 1.091666 4.620846 7.750095 5.929140 4.873702 5.875085 0.000000 4.459764 4.466141 3.545279 2.030281 4.472615 8.157767 7.023174 5.971414 7.075046 1.088136 4.893522 8.278036 6.529607 5.869643 6.222524 1.790217 0.000000 3.273122 3.787124 2.967458 2.091644 4.321878 6.905804 6.153428 4.609030 5.915038 1.092786 5.170845 7.533363 5.014351 4.465933 5.513213 1.789569 1.785907 0.000000 4.718586 3.906899 2.964826 2.843029 2.089468 7.010328 5.177707 5.762910 5.928160 4.051026 1.091645 5.825490 6.747283 5.824741 4.319493 4.241078 4.273900 4.909094 0.000000 4.742474 3.102242 2.910296 3.619957 2.093478 5.992589 4.403801 5.203727 5.091072 4.772634 1.091976 4.859809 6.280811 5.098956 3.805209 4.691077 5.320824 5.503681 1.792984 0.000000 4.875698 4.479299 3.542643 4.040650 2.033275 6.294482 4.250842 5.585663 5.292724 5.420142 1.088099 4.525957 6.582509 5.822527 3.485675 5.669122 5.791090 6.089692 1.786081 1.788532 0.000000 5.111254 5.161286 5.006695 6.494827 4.267056 3.044558 2.116485 4.260624 2.881204 7.678532 4.716119 1.094538 5.007880 4.565228 2.734723 7.805333 8.512149 7.825711 5.801246 4.553126 4.488935 0.000000 5.116395 6.160989 5.703273 7.135478 5.082729 2.591348 2.091023 4.141401 2.648701 8.279645 5.859657 1.090347 4.548174 4.748159 2.937729 8.569567 9.107980 8.224840 6.887027 5.928257 5.602201 1.768652 0.000000 4.931048 5.893155 5.124861 6.376737 4.064845 3.815198 2.082662 4.560338 3.312283 7.688624 4.616382 1.090304 5.205250 5.199959 2.333567 8.046423 8.381283 7.821357 5.615070 4.853822 4.131641 1.781809 1.779816 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-1.2832,-1.1421;1.1191,-.1073,1.9484;1.152,.0887,.0176;2.6029,.0246,-.6984;.618,1.4971,-.5783;-3.5226,-1.0301,.7551;-2.4286,.5462,-.4579;-1.3791,-1.66,-.0073;-2.5416,-.6695,.121;3.5653,-.9966,-.3565;1.1668,2.752,-.111;-3.4642,1.5545,-.2897;-1.7927,-2.5996,-.3755;-.9847,-1.8387,.9945;-1.5652,.8104,-.9079;3.7998,-.9557,.7089;4.4512,-.7774,-.949;3.1779,-1.9848,-.6165;2.2203,2.8245,-.3874;1.0507,2.8363,.9715;.5951,3.53,-.6128;-3.4192,2.0123,.7035;-4.4458,1.0945,-.4064;-3.3334,2.3267,-1.0482; 0.9466498 0.4249846 0.3808977 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= 360 RedAO= T EigKep= 1.81D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.23401462091 -1616.23401462 1 1.612727233476e+03 -6.115484381592e+03 1.741497012655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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. PT156.200S 2024-09-17T11:33:07.000 -88.87733 -88.82494 -77.20446 -19.17852 -19.17790 -19.09078 -14.34452 -10.27969 -10.24688 -10.24601 -10.22461 -10.20619 -7.96393 -7.91271 -6.68709 -5.92749 -5.92411 -5.91791 -5.87702 -5.86944 -5.86924 -4.84936 -4.84844 -4.84726 -1.09941 -1.05883 -1.04530 -0.93052 -0.82466 -0.77475 -0.72473 -0.72247 -0.71858 -0.67933 -0.59600 -0.58486 -0.53986 -0.52767 -0.50611 -0.49521 -0.48292 -0.48006 -0.46934 -0.46555 -0.45191 -0.43773 -0.41749 -0.41416 -0.40075 -0.38145 -0.37664 -0.36597 -0.35547 -0.34223 -0.32578 -0.29562 -0.26724 -0.26527 -0.26218 -0.25242 -0.03633 -0.01192 -0.00213 0.00130 0.00307 0.01153 0.01709 0.02067 0.02458 0.03183 0.03697 0.04285 0.04600 0.05199 0.05959 0.06146 0.06671 0.07280 0.07885 0.08127 0.08425 0.08938 0.09066 0.09269 0.10141 0.10371 0.10701 0.10937 0.11607 0.12745 0.13002 0.13414 0.13981 0.14434 0.15279 0.15496 0.16228 0.16678 0.16988 0.17528 0.17807 0.18234 0.19759 0.20030 0.20489 0.20912 0.21481 0.21813 0.22332 0.22888 0.23548 0.24045 0.24658 0.24975 0.25835 0.26306 0.26870 0.27779 0.29027 0.29612 0.29943 0.30076 0.30769 0.31486 0.31560 0.32691 0.33099 0.33547 0.34323 0.34770 0.35181 0.35494 0.36304 0.37009 0.37638 0.37999 0.39095 0.39473 0.39977 0.42188 0.44734 0.45133 0.46649 0.46691 0.47118 0.49418 0.50415 0.51788 0.53060 0.53992 0.54691 0.56018 0.58328 0.59931 0.60050 0.60447 0.61232 0.61652 0.62726 0.64195 0.64715 0.65942 0.66554 0.67642 0.67689 0.68895 0.70386 0.71082 0.71798 0.73520 0.74132 0.76925 0.77199 0.79408 0.82024 0.82711 0.84014 0.84741 0.85120 0.86413 0.87635 0.88554 0.90919 0.91666 0.93096 0.94088 0.95136 0.97051 0.99640 1.00491 1.01649 1.04220 1.05394 1.05948 1.07536 1.10063 1.11719 1.13709 1.14193 1.15308 1.18504 1.19798 1.20336 1.21262 1.22675 1.24647 1.27025 1.28356 1.31112 1.32320 1.36282 1.38224 1.41435 1.42111 1.42667 1.42837 1.45825 1.51403 1.51868 1.52475 1.52762 1.54132 1.54904 1.55935 1.56174 1.57692 1.58974 1.61040 1.63395 1.63916 1.64935 1.65768 1.66265 1.67264 1.67955 1.68115 1.69874 1.71827 1.73186 1.73762 1.76405 1.76587 1.77557 1.79161 1.81666 1.84092 1.85701 1.87016 1.91235 1.92054 1.93408 1.95605 1.98391 1.98938 2.01047 2.04728 2.07479 2.09435 2.10329 2.11339 2.12085 2.15334 2.16269 2.17293 2.22545 2.28604 2.37167 2.40684 2.42515 2.43690 2.45737 2.45879 2.46941 2.47521 2.48152 2.49768 2.51688 2.53125 2.53625 2.55803 2.57100 2.59295 2.59669 2.60629 2.63295 2.65951 2.69426 2.75915 2.76466 2.80474 2.86063 2.86763 2.88001 2.88862 2.90113 2.91446 2.94356 2.95541 2.96467 2.97011 3.00207 3.01776 3.04827 3.07559 3.09046 3.15671 3.23889 3.27431 3.35806 3.38065 3.38931 3.59980 3.62237 3.74574 3.75857 3.76377 3.76611 3.78613 3.79308 3.82626 3.87144 3.94862 3.97648 4.01021 4.11905 4.83738 4.93499 4.99563 5.02384 5.04864 5.08491 5.08877 5.22673 5.44286 5.46877 5.76030 7.14210 7.90312 7.95173 13.93204 13.94943 13.95684 17.32023 17.35753 17.36896 17.42180 17.45898 17.48537 23.82045 23.87639 23.88591 23.88762 23.92744 35.59403 49.85764 49.86718 50.02239 163.26925 189.08587 189.14412 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.375862 0.035110 -0.648947 -0.066428 -0.142065 -0.362906 -0.214922 -0.315069 -0.082690 -0.296247 -0.324957 -0.253900 0.213928 0.242284 0.322363 0.187912 0.165728 0.171509 0.176618 0.196071 0.160785 0.158489 0.166807 0.134664 -0.00000 3.5897 2.3933 -2.5168 4.9948 -97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018 -2.5524 10.5594 -8.0071 -8.4314 4.4741 1.7018 91.4713 27.4313 -7.6816 5.6879 23.7768 -32.2092 -1.0228 3.8266 -8.0146 -3.8504 -2662.3131 -933.2225 -617.3680 -178.5334 50.7109 30.2190 -6.8348 -17.2786 -6.1174 -586.3660 -571.0815 -273.3137 28.6241 7.6616 -6.8906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Dimethoate CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2340146 RMSD=4.868e-09 Dipole=-1.2777014,-0.6734134,1.3325113 Quadrupole=-0.0164599,-4.447046,4.4635059,-1.344002,7.9663452,4.1446407 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2259553173 -1.3737290361 -0.9352798343 0 -1.0944305707 1.9551662067 -0.3910042913 0 -1.1279962872 0.1273866336 0.2611545453 0 -2.5837605138 -0.5125506769 0.5664242431 0 -0.4069010613 -0.1486702205 1.6851968413 0 3.3489152534 0.3556937141 -1.6237338672 0 2.4736971602 -0.4014061397 0.3290676259 0 1.1260667336 -0.4276701915 -1.7577710109 0 2.4202374408 -0.1283608286 -0.9931673268 0 -3.6770848249 -0.3720310027 -0.3666855476 0 -0.7632623102 0.6246100348 2.8553250483 0 3.6453525785 -0.0530569974 1.1185560287 0 1.3953677274 -1.0245303269 -2.6299658749 0 0.7253256187 0.5226970622 -2.1144849464 0 1.650311453 -0.7349711272 0.8072402195 0 -3.8872908484 0.6835836737 -0.5489637999 0 -4.5313387565 -0.8533836814 0.1051080208 0 -3.4391798382 -0.8739668 -1.3077717781 0 -1.7996548494 0.4242553785 3.133599367 0 -0.6200279044 1.689976622 2.6632585495 0 -0.0936937956 0.29103647 3.6454941402 0 3.6813348442 1.0205165761 1.3286957349 0 4.5491547395 -0.3213680044 0.5708269777 0 3.6150797538 -0.6032278868 2.0593844553 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; 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 Dimethoate CONF29 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 570 372 60 60 1145.0513608632 24 24 24 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 -0.0252400228 0.000000 3.483106 0.000000 2.120962 1.940932 0.000000 2.925062 3.037170 1.619246 0.000000 2.898346 3.034705 1.619902 2.474425 0.000000 4.030456 4.880702 4.862887 6.383360 5.030861 0.000000 3.135620 4.336297 3.640938 5.064244 3.193870 2.269943 0.000000 1.843769 3.532219 3.076516 4.378574 3.779135 2.360653 2.484289 0.000000 2.925172 4.129961 3.772094 5.255466 3.894452 1.222442 1.351191 1.532672 0.000000 3.638268 3.476570 2.672350 1.444229 3.867068 7.174568 6.190077 5.000848 6.134264 0.000000 4.318651 3.524018 2.666455 3.137900 1.447120 6.086402 4.232327 5.094852 5.050993 4.457018 0.000000 4.577056 5.364446 4.853098 6.270393 4.092797 2.788388 1.455134 3.841926 2.442530 7.478354 4.786594 0.000000 2.371200 4.482258 4.006602 5.129571 4.757724 2.594970 3.210445 1.090637 2.128987 5.592671 6.121092 4.478572 0.000000 2.427322 2.886844 3.038871 4.382815 4.021225 2.674313 3.143520 1.091346 2.134000 4.820431 5.188959 4.394383 1.763119 0.000000 2.639084 4.025697 2.959876 4.246743 2.312289 3.159816 1.008900 2.636010 2.049934 5.467264 3.445062 2.131223 3.458790 3.312674 0.000000 4.217482 3.072774 2.929053 2.091416 4.218677 7.322931 6.512320 5.275401 6.375067 1.091666 4.620846 7.750095 5.929140 4.873702 5.875085 0.000000 4.459764 4.466141 3.545279 2.030281 4.472615 8.157767 7.023174 5.971414 7.075046 1.088136 4.893522 8.278036 6.529607 5.869643 6.222524 1.790217 0.000000 3.273122 3.787124 2.967458 2.091644 4.321878 6.905804 6.153428 4.609030 5.915038 1.092786 5.170845 7.533363 5.014351 4.465933 5.513213 1.789569 1.785907 0.000000 4.718586 3.906899 2.964826 2.843029 2.089468 7.010328 5.177707 5.762910 5.928160 4.051026 1.091645 5.825490 6.747283 5.824741 4.319493 4.241078 4.273900 4.909094 0.000000 4.742474 3.102242 2.910296 3.619957 2.093478 5.992589 4.403801 5.203727 5.091072 4.772634 1.091976 4.859809 6.280811 5.098956 3.805209 4.691077 5.320824 5.503681 1.792984 0.000000 4.875698 4.479299 3.542643 4.040650 2.033275 6.294482 4.250842 5.585663 5.292724 5.420142 1.088099 4.525957 6.582509 5.822527 3.485675 5.669122 5.791090 6.089692 1.786081 1.788532 0.000000 5.111254 5.161286 5.006695 6.494827 4.267056 3.044558 2.116485 4.260624 2.881204 7.678532 4.716119 1.094538 5.007880 4.565228 2.734723 7.805333 8.512149 7.825711 5.801246 4.553126 4.488935 0.000000 5.116395 6.160989 5.703273 7.135478 5.082729 2.591348 2.091023 4.141401 2.648701 8.279645 5.859657 1.090347 4.548174 4.748159 2.937729 8.569567 9.107980 8.224840 6.887027 5.928257 5.602201 1.768652 0.000000 4.931048 5.893155 5.124861 6.376737 4.064845 3.815198 2.082662 4.560338 3.312283 7.688624 4.616382 1.090304 5.205250 5.199959 2.333567 8.046423 8.381283 7.821357 5.615070 4.853822 4.131641 1.781809 1.779816 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-1.2832,-1.1421;1.1191,-.1073,1.9484;1.152,.0887,.0176;2.6029,.0246,-.6984;.618,1.4971,-.5783;-3.5226,-1.0301,.7551;-2.4286,.5462,-.4579;-1.3791,-1.66,-.0073;-2.5416,-.6695,.121;3.5653,-.9966,-.3565;1.1668,2.752,-.111;-3.4642,1.5545,-.2897;-1.7927,-2.5996,-.3755;-.9847,-1.8387,.9945;-1.5652,.8104,-.9079;3.7998,-.9557,.7089;4.4512,-.7774,-.949;3.1779,-1.9848,-.6165;2.2203,2.8245,-.3874;1.0507,2.8363,.9715;.5951,3.53,-.6128;-3.4192,2.0123,.7035;-4.4458,1.0945,-.4064;-3.3334,2.3267,-1.0482; 0.9466498 0.4249846 0.3808977 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= 360 RedAO= T EigKep= 1.81D-05 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.23401462091 -1616.23401462 1 1.612727233476e+03 -6.115484381592e+03 1.741497012655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293661 LenY= 1415154836 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 4.8640 254.90 0.0033 0.000 56 61 -0.10564 58 61 -0.13034 60 61 0.67089 -1616.05526767 2 Singlet-A 5.2833 234.67 0.0244 0.000 58 61 0.39077 59 61 0.53717 60 61 0.12759 3 Singlet-A 5.2960 234.11 0.0339 0.000 58 61 0.52284 59 61 -0.40334 60 62 -0.10014 4 Singlet-A 5.5425 223.70 0.0009 0.000 57 61 0.68415 58 61 0.13234 5 Singlet-A 5.6509 219.41 0.0056 0.000 56 61 -0.13247 58 61 0.10743 58 66 0.21866 59 66 0.14567 60 62 0.31855 60 63 -0.21611 60 66 0.38411 60 68 0.10417 60 69 -0.12986 6 Singlet-A 5.8115 213.34 0.0256 0.000 56 61 0.16342 58 66 -0.11391 59 62 -0.33752 59 63 0.16650 60 62 0.43590 60 63 -0.15005 60 65 -0.10768 60 66 -0.15678 7 Singlet-A 5.9396 208.74 0.0024 0.000 56 61 0.26759 58 62 -0.13377 59 62 0.43820 59 63 -0.18674 59 65 0.21461 59 67 -0.12117 60 62 0.23764 60 65 -0.16338 8 Singlet-A 6.0068 206.41 0.0044 0.000 56 61 0.54857 58 62 0.22369 60 61 0.10880 60 62 -0.21289 60 63 -0.13530 9 Singlet-A 6.0689 204.29 0.0222 0.000 56 61 0.13872 60 62 0.19406 60 63 0.60095 60 66 0.16349 10 Singlet-A 6.1820 200.56 0.0337 0.000 56 61 -0.12740 57 62 -0.21229 58 62 0.38172 58 63 -0.11986 58 65 0.12355 59 62 0.19520 59 65 -0.26764 59 67 0.12000 60 62 0.11324 60 65 -0.23479 60 66 -0.11576 PT5782.400S 2024-09-17T11:46:16.000 -88.87733 -88.82494 -77.20446 -19.17852 -19.17790 -19.09078 -14.34452 -10.27969 -10.24688 -10.24601 -10.22461 -10.20619 -7.96393 -7.91271 -6.68709 -5.92749 -5.92411 -5.91791 -5.87702 -5.86944 -5.86924 -4.84936 -4.84844 -4.84726 -1.09941 -1.05883 -1.04530 -0.93052 -0.82466 -0.77475 -0.72473 -0.72247 -0.71858 -0.67933 -0.59600 -0.58486 -0.53986 -0.52767 -0.50611 -0.49521 -0.48292 -0.48006 -0.46934 -0.46555 -0.45191 -0.43773 -0.41749 -0.41416 -0.40075 -0.38145 -0.37664 -0.36597 -0.35547 -0.34223 -0.32578 -0.29562 -0.26724 -0.26527 -0.26218 -0.25242 -0.03633 -0.01192 -0.00213 0.00130 0.00307 0.01153 0.01709 0.02067 0.02458 0.03183 0.03697 0.04285 0.04600 0.05199 0.05959 0.06146 0.06671 0.07280 0.07885 0.08127 0.08425 0.08938 0.09066 0.09269 0.10141 0.10371 0.10701 0.10937 0.11607 0.12745 0.13002 0.13414 0.13981 0.14434 0.15279 0.15496 0.16228 0.16678 0.16988 0.17528 0.17807 0.18234 0.19759 0.20030 0.20489 0.20912 0.21481 0.21813 0.22332 0.22888 0.23548 0.24045 0.24658 0.24975 0.25835 0.26306 0.26870 0.27779 0.29027 0.29612 0.29943 0.30076 0.30769 0.31486 0.31560 0.32691 0.33099 0.33547 0.34323 0.34770 0.35181 0.35494 0.36304 0.37009 0.37638 0.37999 0.39095 0.39473 0.39977 0.42188 0.44734 0.45133 0.46649 0.46691 0.47118 0.49418 0.50415 0.51788 0.53060 0.53992 0.54691 0.56018 0.58328 0.59931 0.60050 0.60447 0.61232 0.61652 0.62726 0.64195 0.64715 0.65942 0.66554 0.67642 0.67689 0.68895 0.70386 0.71082 0.71798 0.73520 0.74132 0.76925 0.77199 0.79408 0.82024 0.82711 0.84014 0.84741 0.85120 0.86413 0.87635 0.88554 0.90919 0.91666 0.93096 0.94088 0.95136 0.97051 0.99640 1.00491 1.01649 1.04220 1.05394 1.05948 1.07536 1.10063 1.11719 1.13709 1.14193 1.15308 1.18504 1.19798 1.20336 1.21262 1.22675 1.24647 1.27025 1.28356 1.31112 1.32320 1.36282 1.38224 1.41435 1.42111 1.42667 1.42837 1.45825 1.51403 1.51868 1.52475 1.52762 1.54132 1.54904 1.55935 1.56174 1.57692 1.58974 1.61040 1.63395 1.63916 1.64935 1.65768 1.66265 1.67264 1.67955 1.68115 1.69874 1.71827 1.73186 1.73762 1.76405 1.76587 1.77557 1.79161 1.81666 1.84092 1.85701 1.87016 1.91235 1.92054 1.93408 1.95605 1.98391 1.98938 2.01047 2.04728 2.07479 2.09435 2.10329 2.11339 2.12085 2.15334 2.16269 2.17293 2.22545 2.28604 2.37167 2.40684 2.42515 2.43690 2.45737 2.45879 2.46941 2.47521 2.48152 2.49768 2.51688 2.53125 2.53625 2.55803 2.57100 2.59295 2.59669 2.60629 2.63295 2.65951 2.69426 2.75915 2.76466 2.80474 2.86063 2.86763 2.88001 2.88862 2.90113 2.91446 2.94356 2.95541 2.96467 2.97011 3.00207 3.01776 3.04827 3.07559 3.09046 3.15671 3.23889 3.27431 3.35806 3.38065 3.38931 3.59980 3.62237 3.74574 3.75857 3.76377 3.76611 3.78613 3.79308 3.82626 3.87144 3.94862 3.97648 4.01021 4.11905 4.83738 4.93499 4.99563 5.02384 5.04864 5.08491 5.08877 5.22673 5.44286 5.46877 5.76030 7.14210 7.90312 7.95173 13.93204 13.94943 13.95684 17.32023 17.35753 17.36896 17.42180 17.45898 17.48537 23.82045 23.87639 23.88591 23.88762 23.92744 35.59403 49.85764 49.86718 50.02239 163.26925 189.08587 189.14412 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 S S P O O O N C C C C C H H H H H H H H H H H H 0.375862 0.035110 -0.648947 -0.066428 -0.142065 -0.362906 -0.214922 -0.315069 -0.082690 -0.296247 -0.324957 -0.253900 0.213928 0.242284 0.322363 0.187912 0.165728 0.171509 0.176618 0.196071 0.160785 0.158489 0.166807 0.134664 -0.00000 3.5897 2.3933 -2.5168 4.9948 -97.1565 -84.0447 -102.6112 -8.4314 4.4741 1.7018 -2.5524 10.5594 -8.0071 -8.4314 4.4741 1.7018 91.4713 27.4313 -7.6816 5.6879 23.7768 -32.2092 -1.0228 3.8266 -8.0146 -3.8504 -2662.3131 -933.2225 -617.3680 -178.5334 50.7109 30.2190 -6.8348 -17.2786 -6.1174 -586.3660 -571.0815 -273.3137 28.6241 7.6616 -6.8906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum DimethoateCONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.2340146 RMSD=4.872e-09 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2259553173 -1.3737290361 -0.9352798343 0 -1.0944305707 1.9551662067 -0.3910042913 0 -1.1279962872 0.1273866336 0.2611545453 0 -2.5837605138 -0.5125506769 0.5664242431 0 -0.4069010613 -0.1486702205 1.6851968413 0 3.3489152534 0.3556937141 -1.6237338672 0 2.4736971602 -0.4014061397 0.3290676259 0 1.1260667336 -0.4276701915 -1.7577710109 0 2.4202374408 -0.1283608286 -0.9931673268 0 -3.6770848249 -0.3720310027 -0.3666855476 0 -0.7632623102 0.6246100348 2.8553250483 0 3.6453525785 -0.0530569974 1.1185560287 0 1.3953677274 -1.0245303269 -2.6299658749 0 0.7253256187 0.5226970622 -2.1144849464 0 1.650311453 -0.7349711272 0.8072402195 0 -3.8872908484 0.6835836737 -0.5489637999 0 -4.5313387565 -0.8533836814 0.1051080208 0 -3.4391798382 -0.8739668 -1.3077717781 0 -1.7996548494 0.4242553785 3.133599367 0 -0.6200279044 1.689976622 2.6632585495 0 -0.0936937956 0.29103647 3.6454941402 0 3.6813348442 1.0205165761 1.3286957349 0 4.5491547395 -0.3213680044 0.5708269777 0 3.6150797538 -0.6032278868 2.0593844553 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.226,-1.3737,-.9353;-1.0944,1.9552,-.391;-1.128,.1274,.2612;-2.5838,-.5126,.5664;-.4069,-.1487,1.6852;3.3489,.3557,-1.6237;2.4737,-.4014,.3291;1.1261,-.4277,-1.7578;2.4202,-.1284,-.9932;-3.6771,-.372,-.3667;-.7633,.6246,2.8553;3.6454,-.0531,1.1186;1.3954,-1.0245,-2.63;.7253,.5227,-2.1145;1.6503,-.735,.8072;-3.8873,.6836,-.549;-4.5313,-.8534,.1051;-3.4392,-.874,-1.3078;-1.7997,.4243,3.1336;-.62,1.69,2.6633;-.0937,.291,3.6455;3.6813,1.0205,1.3287;4.5492,-.3214,.5708;3.6151,-.6032,2.0594; 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 Dimethoate CONF29 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 32 32 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 600 A 600 870 672 60 60 1145.0513608632 24 24 24 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 -0.0252400228 0.000000 3.483106 0.000000 2.120962 1.940932 0.000000 2.925062 3.037170 1.619246 0.000000 2.898346 3.034705 1.619902 2.474425 0.000000 4.030456 4.880702 4.862887 6.383360 5.030861 0.000000 3.135620 4.336297 3.640938 5.064244 3.193870 2.269943 0.000000 1.843769 3.532219 3.076516 4.378574 3.779135 2.360653 2.484289 0.000000 2.925172 4.129961 3.772094 5.255466 3.894452 1.222442 1.351191 1.532672 0.000000 3.638268 3.476570 2.672350 1.444229 3.867068 7.174568 6.190077 5.000848 6.134264 0.000000 4.318651 3.524018 2.666455 3.137900 1.447120 6.086402 4.232327 5.094852 5.050993 4.457018 0.000000 4.577056 5.364446 4.853098 6.270393 4.092797 2.788388 1.455134 3.841926 2.442530 7.478354 4.786594 0.000000 2.371200 4.482258 4.006602 5.129571 4.757724 2.594970 3.210445 1.090637 2.128987 5.592671 6.121092 4.478572 0.000000 2.427322 2.886844 3.038871 4.382815 4.021225 2.674313 3.143520 1.091346 2.134000 4.820431 5.188959 4.394383 1.763119 0.000000 2.639084 4.025697 2.959876 4.246743 2.312289 3.159816 1.008900 2.636010 2.049934 5.467264 3.445062 2.131223 3.458790 3.312674 0.000000 4.217482 3.072774 2.929053 2.091416 4.218677 7.322931 6.512320 5.275401 6.375067 1.091666 4.620846 7.750095 5.929140 4.873702 5.875085 0.000000 4.459764 4.466141 3.545279 2.030281 4.472615 8.157767 7.023174 5.971414 7.075046 1.088136 4.893522 8.278036 6.529607 5.869643 6.222524 1.790217 0.000000 3.273122 3.787124 2.967458 2.091644 4.321878 6.905804 6.153428 4.609030 5.915038 1.092786 5.170845 7.533363 5.014351 4.465933 5.513213 1.789569 1.785907 0.000000 4.718586 3.906899 2.964826 2.843029 2.089468 7.010328 5.177707 5.762910 5.928160 4.051026 1.091645 5.825490 6.747283 5.824741 4.319493 4.241078 4.273900 4.909094 0.000000 4.742474 3.102242 2.910296 3.619957 2.093478 5.992589 4.403801 5.203727 5.091072 4.772634 1.091976 4.859809 6.280811 5.098956 3.805209 4.691077 5.320824 5.503681 1.792984 0.000000 4.875698 4.479299 3.542643 4.040650 2.033275 6.294482 4.250842 5.585663 5.292724 5.420142 1.088099 4.525957 6.582509 5.822527 3.485675 5.669122 5.791090 6.089692 1.786081 1.788532 0.000000 5.111254 5.161286 5.006695 6.494827 4.267056 3.044558 2.116485 4.260624 2.881204 7.678532 4.716119 1.094538 5.007880 4.565228 2.734723 7.805333 8.512149 7.825711 5.801246 4.553126 4.488935 0.000000 5.116395 6.160989 5.703273 7.135478 5.082729 2.591348 2.091023 4.141401 2.648701 8.279645 5.859657 1.090347 4.548174 4.748159 2.937729 8.569567 9.107980 8.224840 6.887027 5.928257 5.602201 1.768652 0.000000 4.931048 5.893155 5.124861 6.376737 4.064845 3.815198 2.082662 4.560338 3.312283 7.688624 4.616382 1.090304 5.205250 5.199959 2.333567 8.046423 8.381283 7.821357 5.615070 4.853822 4.131641 1.781809 1.779816 0.000000 C5H12NO3PS2 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 0 217.1621609999999 AuxInfo=1/0/N:8;9;10;11;12;7;4;5;6;3;1;2;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0S0P0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-1.2832,-1.1421;1.1191,-.1073,1.9484;1.152,.0887,.0176;2.6029,.0246,-.6984;.618,1.4971,-.5783;-3.5226,-1.0301,.7551;-2.4286,.5462,-.4579;-1.3791,-1.66,-.0073;-2.5416,-.6695,.121;3.5653,-.9966,-.3565;1.1668,2.752,-.111;-3.4642,1.5545,-.2897;-1.7927,-2.5996,-.3755;-.9847,-1.8387,.9945;-1.5652,.8104,-.9079;3.7998,-.9557,.7089;4.4512,-.7774,-.949;3.1779,-1.9848,-.6165;2.2203,2.8245,-.3874;1.0507,2.8363,.9715;.5951,3.53,-.6128;-3.4192,2.0123,.7035;-4.4458,1.0945,-.4064;-3.3334,2.3267,-1.0482; 0.9466498 0.4249846 0.3808977 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= 600 RedAO= T EigKep= 1.19D-05 NBF= 600 NBsUse= 600 1.00D-06 EigRej= -1.00D+00 NBFU= 600 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= 668 668 668 668 668 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1616.23745416668 -1616.30561604392 -0.068161877241 -1616.30041498342 0.005201060503 -1616.30823758035 -0.007822596934 -1616.30841033793 -0.000172757574 -1616.30843627571 -0.000025937780 -1616.30843745241 -0.000001176700 -1616.30843769386 -0.000000241452 -1616.30843772437 -0.000000030512 -1616.30843772564 -0.000000001266 -1616.30843772589 -0.000000000257 -1616.30843773 11 1.612453409299e+03 -6.115861841296e+03 1.742073873431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414662773 LenY= 1414210517 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. PT5044.600S 2024-09-17T11:57:05.000 -88.87438 -88.82070 -77.19092 -19.17655 -19.17637 -19.08975 -14.34352 -10.27674 -10.24366 -10.24226 -10.22123 -10.20448 -7.96001 -7.90794 -6.66976 -5.92308 -5.92019 -5.91494 -5.87127 -5.86528 -5.86511 -4.83235 -4.83166 -4.83011 -1.09182 -1.05287 -1.04148 -0.92837 -0.81823 -0.76799 -0.71916 -0.71832 -0.71474 -0.67553 -0.59360 -0.58089 -0.53515 -0.52470 -0.50303 -0.49265 -0.48080 -0.47802 -0.46721 -0.46362 -0.45020 -0.43471 -0.41528 -0.41113 -0.39937 -0.37943 -0.37468 -0.36410 -0.35343 -0.34083 -0.32341 -0.29404 -0.26705 -0.26351 -0.26023 -0.25166 -0.03492 -0.01259 -0.00164 0.00102 0.00260 0.01147 0.01632 0.02005 0.02402 0.03030 0.03545 0.04094 0.04495 0.05005 0.05727 0.05944 0.06466 0.07063 0.07612 0.07953 0.08139 0.08702 0.08791 0.08987 0.09781 0.10039 0.10376 0.10677 0.11203 0.12425 0.12707 0.12874 0.13290 0.13961 0.14701 0.14938 0.15549 0.16000 0.16488 0.16955 0.17192 0.17627 0.18934 0.19355 0.19438 0.20119 0.20220 0.20889 0.21140 0.21720 0.22112 0.22597 0.23385 0.23498 0.23793 0.24011 0.24959 0.25214 0.26071 0.26923 0.27211 0.27410 0.27581 0.28294 0.29184 0.29484 0.29678 0.30437 0.31378 0.31631 0.31901 0.32082 0.32383 0.32460 0.33225 0.33909 0.34385 0.34464 0.34705 0.35556 0.36140 0.36911 0.37351 0.37867 0.38295 0.39180 0.39864 0.40807 0.41630 0.41808 0.42808 0.44127 0.44753 0.44800 0.45814 0.46229 0.46900 0.47905 0.48185 0.48607 0.48856 0.50070 0.50694 0.50867 0.51548 0.53185 0.54152 0.54475 0.55161 0.55474 0.56523 0.57352 0.58142 0.59129 0.59665 0.60317 0.61293 0.62261 0.62424 0.63476 0.64276 0.65135 0.65839 0.65978 0.66790 0.67143 0.67671 0.68916 0.69191 0.69336 0.70594 0.71042 0.72265 0.73934 0.74803 0.75305 0.75541 0.76510 0.77902 0.78715 0.79657 0.80745 0.81305 0.82800 0.82960 0.83696 0.84256 0.84532 0.85366 0.86520 0.87964 0.88355 0.89734 0.91104 0.92514 0.92958 0.93853 0.95018 0.96428 0.96895 0.97626 0.98293 0.98954 0.99999 1.00353 1.00986 1.01570 1.02169 1.03583 1.04094 1.05009 1.05561 1.06620 1.06692 1.07194 1.07642 1.08468 1.09437 1.09876 1.10627 1.11657 1.12029 1.12448 1.13143 1.13790 1.14542 1.15002 1.15259 1.15691 1.16950 1.17779 1.18367 1.19098 1.20106 1.20230 1.20578 1.22026 1.22622 1.23847 1.24820 1.25043 1.25880 1.26988 1.27686 1.28510 1.29155 1.30216 1.31350 1.31648 1.32094 1.33412 1.34149 1.34921 1.35043 1.35902 1.36936 1.38592 1.39274 1.39897 1.41382 1.41770 1.42350 1.43682 1.44920 1.46157 1.46760 1.47418 1.48456 1.49352 1.50377 1.50913 1.51881 1.54696 1.56360 1.57305 1.60422 1.63314 1.65575 1.65639 1.69117 1.69495 1.71047 1.73551 1.74334 1.75402 1.76315 1.78052 1.78778 1.79712 1.81667 1.81837 1.84369 1.84908 1.86154 1.87167 1.90176 1.90565 1.90994 1.92294 1.93298 1.94216 1.95381 1.96204 1.96955 1.99374 1.99695 2.01848 2.02338 2.03739 2.04498 2.07206 2.07941 2.08269 2.09199 2.10425 2.10912 2.13238 2.15094 2.15693 2.17477 2.18223 2.21099 2.21929 2.23204 2.24604 2.26000 2.28217 2.29911 2.30266 2.32325 2.34575 2.36569 2.41514 2.42682 2.43910 2.46193 2.48309 2.50976 2.51545 2.54773 2.62147 2.66791 2.69194 2.70529 2.71794 2.75646 2.76988 2.77416 2.78816 2.79641 2.80115 2.83400 2.84093 2.87777 2.90614 2.90884 2.91766 2.92915 2.93152 2.95321 2.98683 2.99229 3.00990 3.02124 3.05120 3.06288 3.08756 3.09891 3.11382 3.13919 3.15246 3.19616 3.21931 3.26017 3.28576 3.28852 3.28941 3.30789 3.31276 3.32391 3.33182 3.34917 3.35034 3.37703 3.39871 3.41441 3.45648 3.49450 3.51154 3.51730 3.53784 3.55304 3.55433 3.56181 3.57796 3.59729 3.60838 3.61151 3.63564 3.65358 3.70361 3.73367 3.74980 3.75324 3.76680 3.77354 3.79119 3.82455 3.83480 3.84114 3.87594 3.91391 3.94366 4.01709 4.07743 4.08601 4.12375 4.14083 4.15336 4.15998 4.17116 4.20497 4.21877 4.23248 4.23658 4.25738 4.26548 4.27346 4.28469 4.29008 4.30772 4.33071 4.33953 4.37543 4.38312 4.40025 4.40725 4.42738 4.43218 4.44089 4.44680 4.45047 4.45954 4.46974 4.48310 4.49389 4.51472 4.53670 4.57167 4.65444 4.70223 4.71033 4.72402 4.73058 4.73658 4.79261 4.80265 4.80754 4.81301 4.84912 4.87560 4.89693 4.93778 4.94807 4.98086 5.00937 5.02322 5.07764 5.10367 5.14557 5.17396 5.18218 5.19562 5.23053 5.27041 5.27541 5.31255 5.33950 5.37060 5.38606 5.41438 5.43791 5.46163 5.51107 5.52534 5.54358 5.60347 5.61599 5.62020 5.62436 5.64664 5.65540 5.67433 5.74183 5.74746 5.77704 5.78836 5.79110 5.80600 5.81972 5.83525 5.90851 5.93598 6.03644 6.24565 6.29885 6.31720 6.35060 6.41410 6.73654 6.85137 7.09536 7.24021 7.25290 7.25921 7.28494 7.31275 7.32397 7.34263 7.34797 7.46405 7.57038 7.63828 7.81581 7.87157 7.91109 7.91854 7.92409 7.93878 7.95897 7.98197 8.00807 8.03390 8.08149 8.08924 8.10492 8.14771 8.29992 8.42420 10.38850 10.59643 10.78395 11.15394 11.30609 14.20762 14.24390 14.25671 14.36067 14.38910 14.39839 14.40532 14.40902 14.46150 14.46455 14.48981 14.66399 14.69407 14.72134 14.85290 14.86541 14.89539 15.08201 17.47041 17.49085 17.53850 17.70875 17.80012 17.92219 24.22641 24.24624 24.25596 24.35787 25.14154 36.12405 50.11711 50.12943 50.46009 164.00980 189.31294 189.32272 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 S S P O O O N C C C C C H H H H H H H H H H H H -0.314078 -0.515959 0.719717 -0.446953 -0.436730 -0.760358 -0.689876 -0.150867 0.760050 -0.097903 -0.109038 -0.045679 0.169744 0.226677 0.253185 0.180017 0.152780 0.165741 0.164056 0.181136 0.152462 0.148902 0.151684 0.141292 -0.00000 3.4945 2.4034 -2.6493 5.0006 -96.7726 -83.9099 -101.4409 -8.1004 4.1804 1.5927 -2.7315 10.1312 -7.3998 -8.1004 4.1804 1.5927 90.3665 25.7858 -8.0194 5.6399 23.8849 -32.3591 -0.4580 3.8856 -8.1647 -3.9104 -2660.1113 -937.3858 -614.1335 -168.4106 47.9307 29.5954 -6.8825 -17.6940 -5.7767 -588.0578 -567.2621 -272.0505 27.4582 7.1538 -6.2908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Dimethoate CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1616.3084377 RMSD=6.491e-09 Dipole=-1.2408417,-0.7249276,1.3436602 Quadrupole=-0.2168428,-4.0906152,4.307458,-1.1986517,7.6590455,3.8897853 PG=C01 [X(C5H12N1O3P1S2)] 0 -0.2259553173 -1.3737290361 -0.9352798343 0 -1.0944305707 1.9551662067 -0.3910042913 0 -1.1279962872 0.1273866336 0.2611545453 0 -2.5837605138 -0.5125506769 0.5664242431 0 -0.4069010613 -0.1486702205 1.6851968413 0 3.3489152534 0.3556937141 -1.6237338672 0 2.4736971602 -0.4014061397 0.3290676259 0 1.1260667336 -0.4276701915 -1.7577710109 0 2.4202374408 -0.1283608286 -0.9931673268 0 -3.6770848249 -0.3720310027 -0.3666855476 0 -0.7632623102 0.6246100348 2.8553250483 0 3.6453525785 -0.0530569974 1.1185560287 0 1.3953677274 -1.0245303269 -2.6299658749 0 0.7253256187 0.5226970622 -2.1144849464 0 1.650311453 -0.7349711272 0.8072402195 0 -3.8872908484 0.6835836737 -0.5489637999 0 -4.5313387565 -0.8533836814 0.1051080208 0 -3.4391798382 -0.8739668 -1.3077717781 0 -1.7996548494 0.4242553785 3.133599367 0 -0.6200279044 1.689976622 2.6632585495 0 -0.0936937956 0.29103647 3.6454941402 0 3.6813348442 1.0205165761 1.3286957349 0 4.5491547395 -0.3213680044 0.5708269777 0 3.6150797538 -0.6032278868 2.0593844553