Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Omethoate CONF30 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 56 56 352 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C5H12NO4PS)] C1[X(C5H12NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 201.0965609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2103,-1.3369,-.7068;.9812,.5818,-.5951;1.6287,.8136,-2.0303;2.2898,.4027,.3069;.0155,1.608,-.1363;-2.8002,-1.9827,.9926;-2.1322,.1618,1.2536;-1.5843,-.9809,-.8028;-2.2358,-.9946,.5743;2.2341,2.0696,-2.3412;2.1472,.2879,1.7195;-2.6451,.2932,2.5928;-1.7471,-.0465,-1.3382;-2.0035,-1.7933,-1.3927;-1.5544,.8984,.8716;2.4589,2.0533,-3.4045;3.1613,2.2067,-1.7843;1.5593,2.8999,-2.1319;3.1286,.0422,2.1166;1.4493,-.509,1.9855;1.8038,1.225,2.1575;-2.0618,-.2754,3.3207;-3.6755,-.0535,2.6494;-2.6198,1.3431,2.8749; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246002/Gau-3888961.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246002/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF30/opt- #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 Omethoate CONF30 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.0708 1.8321 1.5915 1.5994 1.4819 1.4285 1.4244 1.2124 1.3451 1.44 1.0112 1.5236 1.0891 1.088 1.0869 1.0903 1.0903 1.0868 1.0922 1.0899 1.0924 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 24 100.8023 103.7528 103.3699 114.563 101.0705 116.3254 115.8589 119.786 119.102 121.3747 118.6521 119.2375 111.6995 109.8131 105.1107 112.838 108.5743 108.4558 124.2156 121.2155 114.568 106.7043 111.0876 111.4419 109.0069 109.102 109.4196 106.871 111.3614 111.151 108.8439 109.3934 109.157 112.4597 110.8863 108.7312 107.7551 108.4919 108.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 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 -106.9631 147.8859 20.9052 -93.109 32.8624 149.3386 178.1431 -74.9712 51.3747 -78.4041 174.4088 47.7541 -171.1635 70.1406 -52.1553 172.5252 53.7725 -68.1748 3.0571 -177.2858 173.1537 -7.1892 70.0938 -50.6321 -169.7358 -99.9461 139.328 20.2242 -96.3508 83.9808 139.3563 -40.3122 19.0982 -160.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 A 352 A 556 364 1043.4549895705 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= 352 RedAO= T EigKep= 2.42D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Berny optimization. local minimum Step number 26 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00171 0.00267 0.00315 0.00845 0.01466 0.01703 0.02004 0.02366 0.03927 0.05031 0.06830 0.07505 0.07738 0.07990 0.10245 0.10267 0.10656 0.10721 0.11498 0.12358 0.13130 0.14279 0.15244 0.15628 0.15806 0.15948 0.15956 0.15987 0.16002 0.16033 0.16090 0.16325 0.17081 0.19016 0.20583 0.22160 0.22250 0.23001 0.24550 0.24798 0.25250 0.26131 0.27502 0.30559 0.34410 0.34547 0.34618 0.34773 0.34803 0.34948 0.34969 0.35073 0.35139 0.35183 0.35232 0.38661 0.39519 0.41689 0.45985 0.47874 0.52079 0.59007 0.74040 0.81522 0.99489 -2.07551571e-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 3.97528 3.50790 3.01656 3.05100 2.81615 2.73893 2.72921 2.31072 2.56213 2.74641 1.91809 2.88897 2.05794 2.05736 2.05550 2.06230 2.06341 2.05591 2.06632 2.06315 2.07118 2.06086 2.06028 1.74043 1.79797 1.86607 1.98485 1.75610 2.04666 1.98648 2.10759 2.08166 2.11386 2.06212 2.08741 1.96644 1.89711 1.81475 1.97397 1.88302 1.92177 2.16146 2.11609 2.00560 1.84486 1.91901 1.92490 1.92443 1.92025 1.92878 1.85182 1.92462 1.92520 1.91633 1.92414 1.92072 1.95068 1.91657 1.90180 1.88051 1.90472 1.90918 -2.23909 2.20202 -0.00569 -1.45390 0.74821 2.79506 -2.99411 -1.06871 1.09503 -1.33051 3.08082 0.87622 -3.06670 1.13961 -0.99170 3.12073 1.04650 -1.07860 0.07217 -3.07788 3.00037 -0.14967 1.28031 -0.80564 -2.89646 -1.64485 2.55238 0.46157 -1.57358 1.57622 2.54946 -0.58392 0.41953 -2.71385 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00015 -0.00017 -0.00017 0.00037 0.00038 0.00040 0.00030 0.00030 0.00031 -0.00024 -0.00024 -0.00025 0.00004 0.00005 -0.00008 -0.00007 -0.00024 -0.00025 -0.00024 -0.00012 -0.00013 -0.00012 0.00009 0.00008 0.00010 0.00010 0.00010 0.00009 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00010 0.00009 0.00008 0.00000 0.00000 0.00001 0.00010 0.00009 0.00011 0.00025 0.00023 0.00024 0.00003 0.00003 0.00003 0.00018 0.00017 0.00017 0.00005 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00013 -0.00009 -0.00013 -0.00009 -0.00014 -0.00009 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00006 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00009 0.00010 0.00007 0.00000 -0.00002 -0.00001 -0.00005 -0.00007 -0.00006 0.00062 0.00061 0.00064 0.00033 0.00033 0.00034 -0.00006 -0.00007 -0.00008 0.00009 0.00005 -0.00008 -0.00011 -0.00023 -0.00023 -0.00023 -0.00006 -0.00006 -0.00006 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 -0.00000 3.97525 3.50790 3.01660 3.05102 2.81614 2.73893 2.72917 2.31071 2.56212 2.74642 1.91809 2.88897 2.05794 2.05736 2.05550 2.06230 2.06341 2.05591 2.06631 2.06316 2.07117 2.06085 2.06028 1.74044 1.79800 1.86605 1.98486 1.75609 2.04662 1.98651 2.10755 2.08171 2.11383 2.06211 2.08740 1.96643 1.89711 1.81475 1.97396 1.88303 1.92178 2.16147 2.11609 2.00559 1.84486 1.91900 1.92492 1.92443 1.92024 1.92877 1.85183 1.92463 1.92522 1.91633 1.92411 1.92071 1.95067 1.91658 1.90179 1.88051 1.90473 1.90918 -2.23900 2.20212 -0.00561 -1.45390 0.74820 2.79505 -2.99416 -1.06878 1.09497 -1.32989 3.08142 0.87686 -3.06637 1.13994 -0.99136 3.12067 1.04643 -1.07868 0.07226 -3.07783 3.00030 -0.14979 1.28008 -0.80587 -2.89668 -1.64491 2.55232 0.46151 -1.57363 1.57622 2.54943 -0.58391 0.41949 -2.71385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001561 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.033452e-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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1036 1.8563 1.5963 1.6145 1.4902 1.4494 1.4442 1.2228 1.3558 1.4533 1.015 1.5288 1.089 1.0887 1.0877 1.0913 1.0919 1.0879 1.0934 1.0918 1.096 1.0906 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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 99.7195 103.0163 106.9182 113.7233 100.6169 117.265 113.817 120.756 119.2701 121.115 118.1507 119.5997 112.6685 108.6965 103.9775 113.0999 107.8893 110.1093 123.8428 121.2431 114.9123 105.7026 109.9511 110.2888 110.2616 110.0221 110.5111 106.1017 110.2727 110.3058 109.7975 110.2452 110.0489 111.7655 109.8113 108.965 107.7455 109.1325 109.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 3 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 -128.2903 126.1663 -0.3257 -83.3025 42.8695 160.1453 -171.5497 -61.2326 62.7407 -76.2327 176.5178 50.2035 -175.709 65.2946 -56.8201 178.8045 59.9602 -61.7992 4.1348 -176.3495 171.9088 -8.5755 73.3563 -46.1599 -165.9547 -94.2432 146.2406 26.4457 -90.1597 90.3108 146.0731 -33.4564 24.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0227584166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.2103,-1.3369,-.7068;.9813,.5818,-.5951;1.6287,.8136,-2.0303;2.2898,.4027,.3069;.0155,1.608,-.1363;-2.8002,-1.9827,.9926;-2.1322,.1618,1.2536;-1.5843,-.9809,-.8028;-2.2358,-.9946,.5743;2.2341,2.0696,-2.3412;2.1472,.2879,1.7195;-2.6451,.2931,2.5927;-1.7471,-.0465,-1.3382;-2.0035,-1.7934,-1.3927;-1.5544,.8984,.8715;2.4589,2.0533,-3.4045;3.1613,2.2067,-1.7843;1.5593,2.8999,-2.1319;3.1286,.0422,2.1166;1.4493,-.509,1.9855;1.8038,1.225,2.1575;-2.0618,-.2754,3.3207;-3.6755,-.0535,2.6495;-2.6198,1.3431,2.8749; 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1.2190159 0.4768514 0.4174033 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= 364 364 364 364 364 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= 352 RedAO= T EigKep= 2.46D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 1.46168270e+00 8.97761017e-01 -5.21711456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 15 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003495075 -0.010856090 -0.001711315 -0.000245126 -0.005482762 -0.003541908 -0.001641775 -0.002914819 -0.002282482 0.005861011 0.002772951 -0.003903443 -0.004765278 0.007081584 0.003021791 -0.008081659 -0.013713759 0.005901037 0.001053780 0.005051665 -0.000396565 -0.005366536 0.000232176 -0.004681575 0.004615107 0.006502452 -0.008105631 0.005746819 0.010376893 -0.005030745 0.000984554 -0.001187651 0.013527120 -0.002674386 0.002922003 0.007477412 0.000591429 0.001280091 0.000566851 -0.000414388 -0.001157782 0.001110393 0.001895284 0.002265034 -0.001467578 -0.000121984 -0.001159026 -0.001350503 0.001316710 -0.001377836 0.001847032 -0.002255095 0.000151182 0.000933993 0.001678949 -0.000217888 -0.000418197 -0.000945738 -0.001258917 -0.001081525 -0.000779460 0.002103779 -0.000769533 0.001376907 -0.001984973 0.000569954 -0.001574646 -0.001678357 -0.000796378 0.000250447 0.002250050 0.000581793 0.013713759 0.004267712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1293.27506324985 -1293.27506523576 -0.000001985907 -1293.27506522725 0.000000008514 -1293.27506526362 -0.000000036368 -1293.27506526481 -0.000000001193 -1293.27506526519 -0.000000000386 -1293.27506526516 0.000000000039 -1293.27506526516 -0.000000000001 -1293.27506527 8 1.290113574553e+03 -5.146709353935e+03 1.518145461616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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) PT45539.300S 2024-05-16T19:57:38.000 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 P O O O O N C C C C C H H H H H H H H H H H H 0.241918 0.015846 -0.047103 -0.188292 -0.352685 -0.355381 -0.178028 -0.456996 -0.085965 -0.386362 -0.239550 -0.254501 0.231059 0.231965 0.333861 0.166318 0.171039 0.180372 0.164582 0.184412 0.176479 0.151021 0.160511 0.135479 -0.00000 -88.87594 -77.20286 -19.17574 -19.17452 -19.11089 -19.09079 -14.33831 -10.27684 -10.24721 -10.24597 -10.22427 -10.20555 -7.96234 -6.68508 -5.92605 -5.92252 -5.91614 -4.84742 -4.84664 -4.84558 -1.10656 -1.05810 -1.04328 -0.99685 -0.92644 -0.81538 -0.75700 -0.72491 -0.72023 -0.67570 -0.59586 -0.58246 -0.54160 -0.52489 -0.50820 -0.49813 -0.48612 -0.47967 -0.46713 -0.46386 -0.45703 -0.43602 -0.42370 -0.41716 -0.40206 -0.39216 -0.38268 -0.37298 -0.35845 -0.35061 -0.33606 -0.32051 -0.31474 -0.28428 -0.26374 -0.25518 -0.02932 -0.01560 -0.00594 -0.00111 0.01326 0.01965 0.02759 0.03049 0.03337 0.04593 0.04747 0.05173 0.05528 0.06049 0.06444 0.06693 0.07402 0.07633 0.08581 0.09097 0.09248 0.09679 0.10108 0.11050 0.11373 0.11905 0.12559 0.13124 0.13547 0.13953 0.14380 0.15073 0.15707 0.15885 0.16482 0.17020 0.17788 0.17941 0.18738 0.18937 0.19546 0.20281 0.20598 0.21264 0.22084 0.22379 0.22524 0.24524 0.24741 0.25531 0.25586 0.26171 0.27472 0.27537 0.28165 0.28589 0.29567 0.29906 0.30315 0.30755 0.30828 0.31422 0.31963 0.33136 0.33621 0.34328 0.34641 0.35666 0.35985 0.36824 0.37977 0.38894 0.39010 0.40737 0.41779 0.42369 0.43091 0.44776 0.45097 0.45372 0.47082 0.47757 0.49167 0.51132 0.52811 0.53957 0.55125 0.55702 0.56883 0.58176 0.59009 0.60525 0.61604 0.62264 0.63603 0.64006 0.64930 0.67013 0.67492 0.67620 0.68662 0.69953 0.70961 0.71587 0.72833 0.73059 0.76792 0.77274 0.78422 0.79814 0.83572 0.84032 0.86707 0.88960 0.90024 0.92316 0.92848 0.93689 0.95973 0.97537 0.99019 1.01681 1.02459 1.03518 1.04613 1.05090 1.09045 1.09927 1.11117 1.11333 1.13940 1.15504 1.16197 1.17971 1.18989 1.20119 1.20732 1.22605 1.23758 1.24490 1.26162 1.27339 1.29083 1.33465 1.35538 1.37523 1.41310 1.42707 1.43651 1.45802 1.49449 1.51204 1.52001 1.53919 1.54544 1.55162 1.55625 1.55656 1.56771 1.58301 1.61213 1.61811 1.63021 1.64353 1.65137 1.65211 1.66977 1.67491 1.68656 1.69031 1.69317 1.71538 1.72862 1.75516 1.77273 1.78836 1.81084 1.83649 1.86334 1.86965 1.88267 1.88853 1.92191 1.93133 1.96883 1.99588 2.00638 2.05353 2.07977 2.09662 2.10961 2.11968 2.14575 2.15492 2.16895 2.19105 2.23355 2.29691 2.34943 2.40808 2.42031 2.42681 2.45826 2.46585 2.47007 2.49247 2.49976 2.50181 2.50735 2.53030 2.53717 2.55881 2.56780 2.59193 2.60009 2.62194 2.65453 2.70409 2.73817 2.76203 2.77206 2.79634 2.80830 2.83090 2.83319 2.85498 2.87354 2.89507 2.92060 2.94132 2.94548 2.95108 2.96011 2.96888 3.01045 3.02042 3.06602 3.07632 3.08701 3.09829 3.10788 3.19855 3.21082 3.23648 3.36473 3.39195 3.40668 3.56960 3.57168 3.63246 3.75595 3.76145 3.76773 3.78718 3.79657 3.80191 3.82904 3.88200 3.96861 3.97153 4.01674 4.12848 4.85155 4.93878 4.97733 4.98376 5.03334 5.03565 5.09961 5.11332 5.17141 5.24049 5.28403 5.43679 5.46832 5.78211 7.25695 7.93524 13.92945 13.97435 14.06812 17.32414 17.45076 17.45793 23.82601 23.86885 23.88674 23.88947 23.92643 35.59430 49.86725 49.88204 49.91813 50.02598 163.36171 189.12240 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 P O O O O N C C C C C H H H H H H H H H H H H 0.181089 0.112803 -0.071770 -0.206583 -0.365979 -0.340162 -0.184114 -0.409101 -0.090084 -0.377038 -0.295524 -0.265817 0.238298 0.227816 0.323138 0.170093 0.178029 0.179247 0.166879 0.192745 0.183008 0.145247 0.167518 0.140262 0.00000 1.27009552e+00 1.08429858e+00 -3.40536699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2283 2.7560 -0.8656 4.3320 -88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503 -1.9195 5.4353 -3.5158 -3.4093 4.0786 5.0503 110.2122 12.2512 4.7299 -9.2243 30.5067 -35.0736 5.6318 5.7395 1.2522 -2.7642 -2369.4706 -814.1351 -439.8631 -77.6119 16.3151 19.7245 17.1411 1.8423 15.5931 -544.2242 -487.0949 -198.4564 7.8908 14.3342 -3.3209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1293.2750653 4.794E-9 5.691E-6 1.4456154,-6.230931,4.7853156,-0.574523,1.6758984,2.6967203 C01 [X(C5H12N1O4P1S1)] 1.0660743 1.3280776 0.0671324 -0.000000345 0.000005896 0.000005859 0.000008196 -0.000008759 0.000006446 -0.000000513 0.000002457 -0.000003614 -0.000009305 0.000010216 0.000005003 -0.000004100 0.000003903 -0.000005114 -0.000002663 -0.000006311 -0.000001012 -0.000003949 -0.000012804 -0.000015958 -0.000003731 -0.000005980 -0.000001092 0.000010490 0.000019221 0.000007928 0.000000401 0.000002700 0.000000600 0.000005226 -0.000010993 -0.000008400 -0.000002911 -0.000001326 0.000016834 0.000001152 -0.000000987 0.000001525 0.000004334 -0.000001449 0.000001440 0.000002919 -0.000001732 -0.000002119 -0.000002075 0.000002175 0.000001179 -0.000002632 0.000002685 -0.000000867 -0.000000339 0.000000590 0.000000941 -0.000001056 0.000005546 -0.000000011 0.000001691 0.000002507 -0.000000655 -0.000001597 -0.000000111 0.000001662 -0.000001144 -0.000000981 -0.000004394 0.000002505 -0.000002096 -0.000002474 -0.000000554 -0.000004365 -0.000003707 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0808,-1.32,-1.124;.8233,.6246,-.8198;1.6926,.887,-2.1327;1.9891,.5139,.2916;-.2313,1.624,-.4882;-2.4343,-2.0748,1.2056;-2.0232,.1625,1.2782;-1.7266,-1.0147,-.8308;-2.0951,-1.0383,.6527;2.5347,2.0616,-2.2416;1.6277,.3467,1.6799;-2.2682,.2816,2.7057;-2.0089,-.087,-1.3265;-2.2173,-1.8598,-1.3107;-1.6134,.9417,.7731;2.9467,2.0362,-3.2479;3.337,2.0142,-1.5033;1.9408,2.9674,-2.1035;2.5641,.2758,2.229;1.0498,-.5719,1.8129;1.0502,1.2058,2.0271;-1.4366,-.1202,3.2958;-3.1662,-.2759,2.9744;-2.4075,1.3339,2.9548; Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Omethoate CONF30 gas EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0808,-1.32,-1.124;.8233,.6246,-.8198;1.6926,.887,-2.1327;1.9891,.5139,.2916;-.2313,1.624,-.4882;-2.4343,-2.0748,1.2056;-2.0232,.1625,1.2782;-1.7266,-1.0147,-.8308;-2.0951,-1.0383,.6527;2.5347,2.0616,-2.2416;1.6277,.3467,1.6799;-2.2682,.2816,2.7057;-2.0089,-.087,-1.3265;-2.2173,-1.8598,-1.3107;-1.6134,.9417,.7731;2.9467,2.0362,-3.2479;3.3371,2.0142,-1.5033;1.9408,2.9674,-2.1035;2.5641,.2758,2.229;1.0498,-.5719,1.8129;1.0502,1.2058,2.0271;-1.4366,-.1202,3.2958;-3.1662,-.2759,2.9744;-2.4075,1.3339,2.9548; Optimization Omethoate CONF30 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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: "/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF30/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 2 2 3 4 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 8 3 4 5 10 11 9 9 12 15 9 13 14 16 17 18 19 20 21 22 23 24 2.1036 1.8563 1.5963 1.6145 1.4902 1.4494 1.4442 1.2228 1.3558 1.4533 1.015 1.5288 1.089 1.0887 1.0877 1.0913 1.0919 1.0879 1.0934 1.0918 1.096 1.0906 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 2 1 1 1 3 3 4 2 2 9 9 12 1 1 1 9 9 13 6 6 7 3 3 3 16 16 17 4 4 4 19 19 20 7 7 7 22 22 23 1 2 2 2 2 2 2 3 4 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 3 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 99.7195 103.0163 106.9182 113.7233 100.6169 117.265 113.817 120.756 119.2701 121.115 118.1507 119.5997 112.6685 108.6965 103.9775 113.0999 107.8893 110.1093 123.8428 121.2431 114.9123 105.7026 109.9511 110.2888 110.2616 110.0221 110.5111 106.1017 110.2727 110.3058 109.7975 110.2452 110.0489 111.7655 109.8113 108.965 107.7455 109.1325 109.388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 12 12 15 15 9 9 9 15 15 15 1 1 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 8 8 8 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 3 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 -128.2903 126.1663 -0.3257 -83.3025 42.8695 160.1453 -171.5497 -61.2326 62.7407 -76.2327 176.5178 50.2035 -175.709 65.2946 -56.8201 178.8045 59.9602 -61.7992 4.1348 -176.3495 171.9088 -8.5755 73.3563 -46.1599 -165.9547 -94.2432 146.2406 26.4457 -90.1597 90.3108 146.0731 -33.4564 24.0373 -155.4921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00148 0.00184 0.00284 0.00318 0.00436 0.00852 0.01006 0.01956 0.03755 0.04746 0.04993 0.06040 0.06086 0.07527 0.08514 0.08527 0.08572 0.08599 0.08939 0.11226 0.11619 0.11768 0.12307 0.12858 0.12957 0.13234 0.13572 0.14104 0.14389 0.15633 0.16599 0.17171 0.17659 0.17960 0.18596 0.18625 0.18705 0.19046 0.19196 0.20065 0.21276 0.21432 0.24900 0.31044 0.32204 0.32640 0.32782 0.33324 0.33584 0.33928 0.34064 0.34205 0.34272 0.34400 0.34745 0.35006 0.35632 0.37440 0.37518 0.38955 0.43397 0.46881 0.58732 0.73849 0.79924 Angle between quadratic step and forces= 59.88 degrees. 1 2 0.00064884 0.00000039 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.97528 3.50790 3.01656 3.05100 2.81615 2.73893 2.72921 2.31072 2.56213 2.74641 1.91809 2.88897 2.05794 2.05736 2.05550 2.06230 2.06341 2.05591 2.06632 2.06315 2.07118 2.06086 2.06028 1.74043 1.79797 1.86607 1.98485 1.75610 2.04666 1.98648 2.10759 2.08166 2.11386 2.06212 2.08741 1.96644 1.89711 1.81475 1.97397 1.88302 1.92177 2.16146 2.11609 2.00560 1.84486 1.91901 1.92490 1.92443 1.92025 1.92878 1.85182 1.92462 1.92520 1.91633 1.92414 1.92072 1.95068 1.91657 1.90180 1.88051 1.90472 1.90918 -2.23909 2.20202 -0.00569 -1.45390 0.74821 2.79506 -2.99411 -1.06871 1.09503 -1.33051 3.08082 0.87622 -3.06670 1.13961 -0.99170 3.12073 1.04650 -1.07860 0.07217 -3.07788 3.00037 -0.14967 1.28031 -0.80564 -2.89646 -1.64485 2.55238 0.46157 -1.57358 1.57622 2.54946 -0.58392 0.41953 -2.71385 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00000 -0.00006 0.00005 0.00000 0.00012 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00003 0.00001 -0.00000 -0.00004 0.00008 0.00006 0.00008 0.00023 0.00023 0.00025 0.00102 0.00097 0.00101 0.00056 0.00055 0.00056 0.00041 0.00037 0.00037 0.00015 0.00009 -0.00009 -0.00016 0.00021 0.00022 0.00022 0.00046 0.00047 0.00047 -0.00012 -0.00005 -0.00010 -0.00004 -0.00013 -0.00007 -0.00002 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00000 -0.00006 0.00005 0.00000 0.00012 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00006 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00003 0.00001 -0.00000 -0.00004 0.00008 0.00006 0.00008 0.00023 0.00023 0.00025 0.00102 0.00097 0.00101 0.00056 0.00055 0.00056 0.00041 0.00037 0.00037 0.00015 0.00009 -0.00009 -0.00016 0.00021 0.00022 0.00022 0.00046 0.00047 0.00047 -0.00012 -0.00005 -0.00010 -0.00004 -0.00013 -0.00007 3.97526 3.50790 3.01657 3.05098 2.81615 2.73893 2.72917 2.31073 2.56208 2.74645 1.91810 2.88897 2.05794 2.05735 2.05549 2.06229 2.06341 2.05591 2.06631 2.06316 2.07117 2.06084 2.06027 1.74046 1.79803 1.86606 1.98482 1.75609 2.04660 1.98653 2.10759 2.08177 2.11384 2.06209 2.08741 1.96645 1.89710 1.81473 1.97395 1.88302 1.92180 2.16149 2.11606 2.00561 1.84486 1.91899 1.92492 1.92444 1.92024 1.92877 1.85183 1.92461 1.92523 1.91637 1.92409 1.92070 1.95065 1.91653 1.90178 1.88054 1.90475 1.90921 -2.23908 2.20202 -0.00573 -1.45383 0.74828 2.79514 -2.99388 -1.06848 1.09529 -1.32949 3.08178 0.87723 -3.06614 1.14016 -0.99113 3.12114 1.04687 -1.07823 0.07232 -3.07779 3.00028 -0.14983 1.28051 -0.80542 -2.89624 -1.64440 2.55285 0.46203 -1.57370 1.57617 2.54935 -0.58396 0.41940 -2.71392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002846 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.092163e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 364 A 352 A 352 556 364 56 56 1045.1995427825 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 -0.0242902823 0.000000 2.103629 0.000000 2.913085 1.596297 0.000000 3.001441 1.614520 2.470731 0.000000 3.027961 1.490242 2.636007 2.602054 0.000000 3.510303 4.690519 6.078437 5.206053 4.626419 0.000000 3.520641 3.566175 5.095670 4.146735 2.909848 2.275965 0.000000 1.856299 3.031437 4.123387 4.171703 3.052265 2.402397 2.433438 0.000000 2.823196 3.667483 5.080502 4.384078 3.444319 1.222778 1.355819 1.528779 0.000000 4.324996 2.648616 1.449377 3.018287 3.303960 7.326898 6.063780 5.441763 6.278601 0.000000 3.610025 2.640566 3.851205 1.444234 3.128538 4.752689 3.677507 4.405468 4.102677 4.375043 0.000000 4.769681 4.701576 6.282125 4.899699 4.019070 2.798365 1.453340 3.805388 2.446824 7.121266 4.029233 0.000000 2.434712 2.963849 3.911457 4.354688 2.605810 3.247098 2.616610 1.089013 2.197609 5.108639 4.738211 4.057332 0.000000 2.368000 3.957095 4.848475 5.088783 4.093642 2.534775 3.290882 1.088708 2.131897 6.231005 5.347522 4.551954 1.785075 0.000000 3.403605 2.928363 4.401814 3.659614 1.991664 3.156058 1.015007 2.532422 2.041326 5.248693 3.417669 2.144691 2.371313 3.543438 0.000000 4.897786 3.520951 2.034007 3.970208 4.229100 8.104881 6.978265 6.081989 7.077212 1.087723 5.373728 8.106813 5.723475 6.752682 6.177452 0.000000 4.675908 2.952499 2.090720 2.699980 3.730365 7.574093 6.316487 5.938661 6.593515 1.091322 3.979369 7.220649 5.746803 6.774675 5.553302 1.787819 0.000000 4.774999 2.895749 2.095350 3.429119 3.021868 7.450875 5.917476 5.561207 6.319063 1.091908 4.613030 6.932434 5.053056 6.420308 5.001043 1.785692 1.793965 0.000000 4.467237 3.528135 4.489780 2.034937 4.125008 5.617526 4.686210 5.425728 5.091131 4.814180 1.087940 4.855828 5.803945 6.320800 4.473779 5.765611 4.189319 5.138550 0.000000 3.181819 2.900754 4.255558 2.091838 3.429088 3.842641 3.204444 3.859228 3.384301 5.057610 1.093448 3.540447 4.409791 4.699929 3.234914 6.001060 4.787242 5.353462 1.784677 0.000000 4.153135 2.914472 4.221163 2.090971 2.853788 4.855800 3.330939 4.561688 4.100910 4.599736 1.091774 3.510954 4.719736 5.587079 2.955814 5.666742 4.283371 4.578059 1.788190 1.790563 0.000000 4.824530 4.753910 6.346192 4.600238 4.337479 3.030659 2.120086 4.232364 2.874403 7.154930 3.495510 1.096019 4.657655 4.985533 2.742757 8.165948 7.097504 7.077580 4.159346 2.929956 3.090585 0.000000 5.331967 5.578807 7.144404 5.865013 4.920717 2.626907 2.091858 4.134955 2.668094 8.072819 5.004459 1.090558 4.457867 4.665997 2.956284 9.023900 8.221147 7.898469 5.804874 4.383032 4.568467 1.766122 0.000000 5.465408 5.018815 6.549242 5.205273 4.083450 3.831402 2.081045 4.506671 3.320254 7.208100 4.345363 1.090253 4.528467 5.332012 2.354578 8.224001 7.303249 6.867497 5.134502 4.109545 3.582267 1.781348 1.779710 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.108,-1.5411,.7837;1.2358,-.0185,-.1301;2.6928,-.6626,-.2328;1.4901,1.1151,.991;.6301,.5038,-1.3875;-3.3247,-.8279,.6099;-2.2166,.5835,-.7902;-1.3085,-1.6422,-.4117;-2.3863,-.5931,-.1381;3.829,.1364,-.6467;.4148,2.0118,1.3452;-3.1177,1.702,-.5681;-.9138,-1.595,-1.4255;-1.7415,-2.6233,-.2239;-1.3459,.7327,-1.29;4.6679,-.5533,-.7062;4.0289,.9117,.0949;3.6416,.5826,-1.6256;.8085,2.6627,2.1229;-.4379,1.4468,1.7316;.1113,2.6007,.4774;-2.9487,2.1725,.4073;-4.1512,1.355,-.5952;-2.9637,2.4423,-1.3535; 1.2190159 0.4768514 0.4174033 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= 352 RedAO= T EigKep= 2.46D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27506526520 -1293.27506527 1 1.290113572986e+03 -5.146709358047e+03 1.518145467295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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. 7419 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1957706771. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.21D-14 1.33D-09 XBig12= 9.94D+01 3.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.21D-14 1.33D-09 XBig12= 1.89D+01 5.07D-01. 72 vectors produced by pass 2 Test12= 2.21D-14 1.33D-09 XBig12= 1.60D-01 4.15D-02. 72 vectors produced by pass 3 Test12= 2.21D-14 1.33D-09 XBig12= 6.63D-04 2.94D-03. 72 vectors produced by pass 4 Test12= 2.21D-14 1.33D-09 XBig12= 3.14D-06 1.38D-04. 61 vectors produced by pass 5 Test12= 2.21D-14 1.33D-09 XBig12= 4.63D-09 6.26D-06. 19 vectors produced by pass 6 Test12= 2.21D-14 1.33D-09 XBig12= 4.92D-12 3.97D-07. 3 vectors produced by pass 7 Test12= 2.21D-14 1.33D-09 XBig12= 5.60D-15 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 443 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.903 2.254 121.937 -3.483 -4.482 102.943 184.048 10.327 175.140 -5.814 -17.215 166.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10989.100S 2024-05-16T20:06:00.000 -88.87594 -77.20286 -19.17574 -19.17452 -19.11089 -19.09079 -14.33831 -10.27684 -10.24721 -10.24597 -10.22427 -10.20555 -7.96234 -6.68508 -5.92605 -5.92252 -5.91614 -4.84742 -4.84664 -4.84558 -1.10656 -1.05810 -1.04328 -0.99685 -0.92644 -0.81538 -0.75700 -0.72491 -0.72023 -0.67570 -0.59586 -0.58246 -0.54160 -0.52489 -0.50820 -0.49813 -0.48612 -0.47967 -0.46713 -0.46386 -0.45703 -0.43602 -0.42370 -0.41716 -0.40206 -0.39216 -0.38268 -0.37298 -0.35845 -0.35061 -0.33606 -0.32051 -0.31474 -0.28428 -0.26374 -0.25518 -0.02932 -0.01560 -0.00594 -0.00111 0.01326 0.01965 0.02759 0.03049 0.03337 0.04593 0.04747 0.05173 0.05528 0.06049 0.06444 0.06693 0.07402 0.07633 0.08581 0.09097 0.09248 0.09679 0.10108 0.11050 0.11373 0.11905 0.12559 0.13124 0.13547 0.13953 0.14380 0.15073 0.15707 0.15885 0.16482 0.17020 0.17788 0.17941 0.18738 0.18937 0.19546 0.20281 0.20598 0.21264 0.22084 0.22379 0.22524 0.24524 0.24741 0.25531 0.25586 0.26171 0.27472 0.27537 0.28165 0.28589 0.29567 0.29906 0.30315 0.30755 0.30828 0.31422 0.31963 0.33136 0.33621 0.34328 0.34641 0.35666 0.35985 0.36824 0.37977 0.38894 0.39010 0.40737 0.41779 0.42369 0.43091 0.44776 0.45097 0.45372 0.47082 0.47757 0.49167 0.51132 0.52811 0.53957 0.55125 0.55702 0.56883 0.58176 0.59009 0.60525 0.61604 0.62264 0.63603 0.64006 0.64930 0.67013 0.67492 0.67620 0.68662 0.69953 0.70961 0.71587 0.72833 0.73059 0.76792 0.77274 0.78422 0.79814 0.83572 0.84032 0.86707 0.88960 0.90024 0.92316 0.92848 0.93689 0.95973 0.97537 0.99019 1.01681 1.02459 1.03518 1.04613 1.05090 1.09045 1.09927 1.11117 1.11333 1.13940 1.15504 1.16197 1.17971 1.18989 1.20119 1.20732 1.22605 1.23758 1.24490 1.26162 1.27339 1.29083 1.33465 1.35538 1.37523 1.41310 1.42707 1.43651 1.45802 1.49449 1.51204 1.52001 1.53919 1.54544 1.55162 1.55625 1.55656 1.56771 1.58301 1.61213 1.61811 1.63021 1.64353 1.65137 1.65211 1.66977 1.67491 1.68656 1.69031 1.69317 1.71538 1.72862 1.75516 1.77273 1.78836 1.81084 1.83649 1.86334 1.86965 1.88267 1.88853 1.92191 1.93133 1.96883 1.99588 2.00638 2.05353 2.07977 2.09662 2.10961 2.11968 2.14575 2.15492 2.16895 2.19105 2.23355 2.29691 2.34943 2.40808 2.42031 2.42681 2.45826 2.46585 2.47007 2.49247 2.49976 2.50181 2.50735 2.53030 2.53717 2.55881 2.56780 2.59193 2.60009 2.62194 2.65453 2.70409 2.73817 2.76203 2.77206 2.79634 2.80830 2.83090 2.83319 2.85498 2.87354 2.89507 2.92060 2.94132 2.94548 2.95108 2.96011 2.96888 3.01045 3.02042 3.06602 3.07632 3.08701 3.09829 3.10788 3.19855 3.21082 3.23648 3.36473 3.39195 3.40668 3.56960 3.57168 3.63246 3.75595 3.76145 3.76773 3.78718 3.79657 3.80191 3.82904 3.88200 3.96861 3.97153 4.01674 4.12848 4.85155 4.93878 4.97733 4.98376 5.03334 5.03565 5.09961 5.11332 5.17141 5.24049 5.28403 5.43679 5.46832 5.78211 7.25695 7.93524 13.92945 13.97435 14.06812 17.32414 17.45076 17.45793 23.82601 23.86885 23.88674 23.88947 23.92643 35.59430 49.86725 49.88204 49.91813 50.02598 163.36171 189.12240 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 P O O O O N C C C C C H H H H H H H H H H H H 0.181089 0.112802 -0.071770 -0.206583 -0.365979 -0.340162 -0.184114 -0.409101 -0.090084 -0.377038 -0.295524 -0.265817 0.238298 0.227816 0.323138 0.170093 0.178029 0.179247 0.166879 0.192745 0.183008 0.145247 0.167518 0.140262 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S P O O O O N C C C C C 0.181089 0.112802 -0.071770 -0.206583 -0.365979 -0.340162 0.139024 0.057013 -0.090084 0.150331 0.247108 0.187210 0.00000 1.27009610e+00 1.08429933e+00 -3.40537077e-01 1.42902851e+02 2.25364659e+00 1.21937257e+02 -3.48312867e+00 -4.48173822e+00 1.02942900e+02 -3.2047 -0.0022 -0.0015 0.0013 4.2626 7.0200 22.2376 49.5251 60.2102 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 21.7412 49.5133 60.2089 69.1946 97.8355 106.6334 119.5202 120.6810 145.4709 153.4687 190.5200 191.2229 226.2572 271.6317 296.4812 313.8306 378.6983 406.4418 429.8379 464.9318 561.0165 586.5171 677.4764 700.7117 760.4717 791.4211 810.9565 871.6308 915.4661 1038.6608 1054.8392 1078.0583 1145.7034 1167.4451 1171.4077 1174.9127 1188.8928 1192.0465 1195.0603 1218.7132 1274.5607 1316.8093 1451.8405 1458.4707 1470.8195 1474.3091 1482.1858 1491.8826 1494.5417 1499.0286 1499.7954 1510.0556 1591.4214 1741.4609 3012.2027 3029.8661 3039.8106 3087.1426 3087.3669 3105.4059 3118.8412 3128.9422 3145.7284 3150.4717 3152.9408 3510.5846 5.2688 2.8507 1.5853 1.9802 3.0555 1.9293 3.1395 1.8270 1.0473 4.5682 6.6749 4.1750 6.5879 3.5139 5.1218 5.8770 9.3450 10.2863 2.5558 7.4499 5.2310 12.8578 2.1800 1.8257 8.6660 4.7800 8.2819 2.0302 2.5854 10.5711 8.9391 3.1181 1.2991 1.2592 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AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0808,-1.32,-1.124;.8233,.6246,-.8198;1.6926,.887,-2.1327;1.9891,.5139,.2916;-.2313,1.624,-.4882;-2.4343,-2.0748,1.2056;-2.0232,.1625,1.2782;-1.7266,-1.0147,-.8308;-2.0951,-1.0383,.6527;2.5347,2.0616,-2.2416;1.6277,.3467,1.6799;-2.2682,.2816,2.7057;-2.0089,-.087,-1.3265;-2.2173,-1.8598,-1.3107;-1.6134,.9417,.7731;2.9467,2.0362,-3.2479;3.3371,2.0142,-1.5033;1.9408,2.9674,-2.1035;2.5641,.2758,2.229;1.0498,-.5719,1.8129;1.0502,1.2058,2.0271;-1.4366,-.1202,3.2958;-3.1662,-.2759,2.9744;-2.4075,1.3339,2.9548; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF30/o #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 Omethoate CONF30 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 364 A 352 A 352 556 364 56 56 1045.1995427825 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 -0.0242902823 0.000000 2.103629 0.000000 2.913085 1.596297 0.000000 3.001441 1.614520 2.470731 0.000000 3.027961 1.490242 2.636007 2.602054 0.000000 3.510303 4.690519 6.078437 5.206053 4.626419 0.000000 3.520641 3.566175 5.095670 4.146735 2.909848 2.275965 0.000000 1.856299 3.031437 4.123387 4.171703 3.052265 2.402397 2.433438 0.000000 2.823196 3.667483 5.080502 4.384078 3.444319 1.222778 1.355819 1.528779 0.000000 4.324996 2.648616 1.449377 3.018287 3.303960 7.326898 6.063780 5.441763 6.278601 0.000000 3.610025 2.640566 3.851205 1.444234 3.128538 4.752689 3.677507 4.405468 4.102677 4.375043 0.000000 4.769681 4.701576 6.282125 4.899699 4.019070 2.798365 1.453340 3.805388 2.446824 7.121266 4.029233 0.000000 2.434712 2.963849 3.911457 4.354688 2.605810 3.247098 2.616610 1.089013 2.197609 5.108639 4.738211 4.057332 0.000000 2.368000 3.957095 4.848475 5.088783 4.093642 2.534775 3.290882 1.088708 2.131897 6.231005 5.347522 4.551954 1.785075 0.000000 3.403605 2.928363 4.401814 3.659614 1.991664 3.156058 1.015007 2.532422 2.041326 5.248693 3.417669 2.144691 2.371313 3.543438 0.000000 4.897786 3.520951 2.034007 3.970208 4.229100 8.104881 6.978265 6.081989 7.077212 1.087723 5.373728 8.106813 5.723475 6.752682 6.177452 0.000000 4.675908 2.952499 2.090720 2.699980 3.730365 7.574093 6.316487 5.938661 6.593515 1.091322 3.979369 7.220649 5.746803 6.774675 5.553302 1.787819 0.000000 4.774999 2.895749 2.095350 3.429119 3.021868 7.450875 5.917476 5.561207 6.319063 1.091908 4.613030 6.932434 5.053056 6.420308 5.001043 1.785692 1.793965 0.000000 4.467237 3.528135 4.489780 2.034937 4.125008 5.617526 4.686210 5.425728 5.091131 4.814180 1.087940 4.855828 5.803945 6.320800 4.473779 5.765611 4.189319 5.138550 0.000000 3.181819 2.900754 4.255558 2.091838 3.429088 3.842641 3.204444 3.859228 3.384301 5.057610 1.093448 3.540447 4.409791 4.699929 3.234914 6.001060 4.787242 5.353462 1.784677 0.000000 4.153135 2.914472 4.221163 2.090971 2.853788 4.855800 3.330939 4.561688 4.100910 4.599736 1.091774 3.510954 4.719736 5.587079 2.955814 5.666742 4.283371 4.578059 1.788190 1.790563 0.000000 4.824530 4.753910 6.346192 4.600238 4.337479 3.030659 2.120086 4.232364 2.874403 7.154930 3.495510 1.096019 4.657655 4.985533 2.742757 8.165948 7.097504 7.077580 4.159346 2.929956 3.090585 0.000000 5.331967 5.578807 7.144404 5.865013 4.920717 2.626907 2.091858 4.134955 2.668094 8.072819 5.004459 1.090558 4.457867 4.665997 2.956284 9.023900 8.221147 7.898469 5.804874 4.383032 4.568467 1.766122 0.000000 5.465408 5.018815 6.549242 5.205273 4.083450 3.831402 2.081045 4.506671 3.320254 7.208100 4.345363 1.090253 4.528467 5.332012 2.354578 8.224001 7.303249 6.867497 5.134502 4.109545 3.582267 1.781348 1.779710 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.108,-1.5411,.7837;1.2358,-.0185,-.1301;2.6928,-.6626,-.2328;1.4901,1.1151,.991;.6301,.5038,-1.3875;-3.3247,-.8279,.6099;-2.2166,.5835,-.7902;-1.3085,-1.6422,-.4117;-2.3863,-.5931,-.1381;3.829,.1364,-.6467;.4148,2.0118,1.3452;-3.1177,1.702,-.5681;-.9138,-1.595,-1.4255;-1.7415,-2.6233,-.2239;-1.3459,.7327,-1.29;4.6679,-.5533,-.7062;4.0289,.9117,.0949;3.6416,.5826,-1.6256;.8085,2.6627,2.1229;-.4379,1.4468,1.7316;.1113,2.6007,.4774;-2.9487,2.1725,.4073;-4.1512,1.355,-.5952;-2.9637,2.4423,-1.3535; 1.2190159 0.4768514 0.4174033 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= 352 RedAO= T EigKep= 2.46D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27506526518 -1293.27506527 1 1.290113574386e+03 -5.146709356863e+03 1.518145464711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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. PT137.600S 2024-05-16T20:06:07.000 -88.87594 -77.20286 -19.17574 -19.17452 -19.11089 -19.09079 -14.33831 -10.27684 -10.24721 -10.24597 -10.22427 -10.20555 -7.96234 -6.68508 -5.92605 -5.92252 -5.91614 -4.84742 -4.84664 -4.84558 -1.10656 -1.05810 -1.04328 -0.99685 -0.92644 -0.81538 -0.75700 -0.72491 -0.72023 -0.67570 -0.59586 -0.58246 -0.54160 -0.52489 -0.50820 -0.49813 -0.48612 -0.47967 -0.46713 -0.46386 -0.45703 -0.43602 -0.42370 -0.41716 -0.40206 -0.39216 -0.38268 -0.37298 -0.35845 -0.35061 -0.33606 -0.32051 -0.31474 -0.28428 -0.26374 -0.25518 -0.02932 -0.01560 -0.00594 -0.00111 0.01326 0.01965 0.02759 0.03049 0.03337 0.04593 0.04747 0.05173 0.05528 0.06049 0.06444 0.06693 0.07402 0.07633 0.08581 0.09097 0.09248 0.09679 0.10108 0.11050 0.11373 0.11905 0.12559 0.13124 0.13547 0.13953 0.14380 0.15073 0.15707 0.15885 0.16482 0.17020 0.17788 0.17941 0.18738 0.18937 0.19546 0.20281 0.20598 0.21264 0.22084 0.22379 0.22524 0.24524 0.24741 0.25531 0.25586 0.26171 0.27472 0.27537 0.28165 0.28589 0.29567 0.29906 0.30315 0.30755 0.30828 0.31422 0.31963 0.33136 0.33621 0.34328 0.34641 0.35666 0.35985 0.36824 0.37977 0.38894 0.39010 0.40737 0.41779 0.42369 0.43091 0.44776 0.45097 0.45372 0.47082 0.47757 0.49167 0.51132 0.52811 0.53957 0.55125 0.55702 0.56883 0.58176 0.59009 0.60525 0.61604 0.62264 0.63603 0.64006 0.64930 0.67013 0.67492 0.67620 0.68662 0.69953 0.70961 0.71587 0.72833 0.73059 0.76792 0.77274 0.78422 0.79814 0.83572 0.84032 0.86707 0.88960 0.90024 0.92316 0.92848 0.93689 0.95973 0.97537 0.99019 1.01681 1.02459 1.03518 1.04613 1.05090 1.09045 1.09927 1.11117 1.11333 1.13940 1.15504 1.16197 1.17971 1.18989 1.20119 1.20732 1.22605 1.23758 1.24490 1.26162 1.27339 1.29083 1.33465 1.35538 1.37523 1.41310 1.42707 1.43651 1.45802 1.49449 1.51204 1.52001 1.53919 1.54544 1.55162 1.55625 1.55656 1.56771 1.58301 1.61213 1.61811 1.63021 1.64353 1.65137 1.65211 1.66977 1.67491 1.68656 1.69031 1.69317 1.71538 1.72862 1.75516 1.77273 1.78836 1.81084 1.83649 1.86334 1.86965 1.88267 1.88853 1.92191 1.93133 1.96883 1.99588 2.00638 2.05353 2.07977 2.09662 2.10961 2.11968 2.14575 2.15492 2.16895 2.19105 2.23355 2.29691 2.34943 2.40808 2.42031 2.42681 2.45826 2.46585 2.47007 2.49247 2.49976 2.50181 2.50735 2.53030 2.53717 2.55881 2.56780 2.59193 2.60009 2.62194 2.65453 2.70409 2.73817 2.76203 2.77206 2.79634 2.80830 2.83090 2.83319 2.85498 2.87354 2.89507 2.92060 2.94132 2.94548 2.95108 2.96011 2.96888 3.01045 3.02042 3.06602 3.07632 3.08701 3.09829 3.10788 3.19855 3.21082 3.23648 3.36473 3.39195 3.40668 3.56960 3.57168 3.63246 3.75595 3.76145 3.76773 3.78718 3.79657 3.80191 3.82904 3.88200 3.96861 3.97153 4.01674 4.12848 4.85155 4.93878 4.97733 4.98376 5.03334 5.03565 5.09961 5.11332 5.17141 5.24049 5.28403 5.43679 5.46832 5.78211 7.25695 7.93524 13.92945 13.97435 14.06812 17.32414 17.45076 17.45793 23.82601 23.86885 23.88674 23.88947 23.92643 35.59430 49.86725 49.88204 49.91813 50.02598 163.36171 189.12240 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 P O O O O N C C C C C H H H H H H H H H H H H 0.181089 0.112803 -0.071770 -0.206583 -0.365979 -0.340161 -0.184114 -0.409101 -0.090084 -0.377038 -0.295524 -0.265817 0.238298 0.227816 0.323138 0.170093 0.178029 0.179247 0.166879 0.192745 0.183008 0.145247 0.167518 0.140262 -0.00000 3.2283 2.7560 -0.8656 4.3320 -88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503 -1.9194 5.4353 -3.5158 -3.4093 4.0786 5.0503 110.2122 12.2512 4.7299 -9.2243 30.5066 -35.0736 5.6318 5.7395 1.2522 -2.7642 -2369.4705 -814.1351 -439.8631 -77.6119 16.3151 19.7245 17.1411 1.8423 15.5931 -544.2242 -487.0949 -198.4563 7.8908 14.3342 -3.3209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Omethoate CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2750653 RMSD=4.410e-09 Dipole=1.0660743,1.3280756,0.0671323 Quadrupole=1.4456154,-6.2309311,4.7853158,-0.5745164,1.6758954,2.6967174 PG=C01 [X(C5H12N1O4P1S1)] 0 0.080783547 -1.3199592571 -1.1239969435 0 0.8232899106 0.6246255773 -0.8198130311 0 1.6925559522 0.8870196799 -2.1327067261 0 1.989111731 0.513882229 0.2916143007 0 -0.2312727572 1.6240158613 -0.4882453591 0 -2.4342502168 -2.0748435391 1.2055918451 0 -2.0232017621 0.1625180544 1.2781726126 0 -1.7266207855 -1.0147167847 -0.8308032255 0 -2.0950727659 -1.0382709343 0.6527244241 0 2.5346940923 2.0616045276 -2.2415560393 0 1.6276575712 0.346731197 1.6798586515 0 -2.2682415933 0.2815984769 2.7057480153 0 -2.0088888589 -0.0870374204 -1.3264703468 0 -2.2172794293 -1.8598370087 -1.3107109613 0 -1.6133675806 0.9417480458 0.7731225415 0 2.9467382392 2.0361810457 -3.2478931559 0 3.3370499279 2.0142489129 -1.5033379413 0 1.9407827612 2.9674095307 -2.1035323147 0 2.5641270824 0.2757671279 2.2290423219 0 1.0497565984 -0.5719369805 1.8129275058 0 1.0502132721 1.2057712403 2.0271018658 0 -1.4365566908 -0.1201906628 3.2957677275 0 -3.1662007589 -0.2759033875 2.9744062486 0 -2.4074773646 1.3338544966 2.9547917203 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0808,-1.32,-1.124;.8233,.6246,-.8198;1.6926,.887,-2.1327;1.9891,.5139,.2916;-.2313,1.624,-.4882;-2.4343,-2.0748,1.2056;-2.0232,.1625,1.2782;-1.7266,-1.0147,-.8308;-2.0951,-1.0383,.6527;2.5347,2.0616,-2.2416;1.6277,.3467,1.6799;-2.2682,.2816,2.7057;-2.0089,-.087,-1.3265;-2.2173,-1.8598,-1.3107;-1.6134,.9417,.7731;2.9467,2.0362,-3.2479;3.3371,2.0142,-1.5033;1.9408,2.9674,-2.1035;2.5641,.2758,2.229;1.0498,-.5719,1.8129;1.0502,1.2058,2.0271;-1.4366,-.1202,3.2958;-3.1662,-.2759,2.9744;-2.4075,1.3339,2.9548; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF30/o #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 Omethoate CONF30 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 364 A 352 A 352 556 364 56 56 1045.1995427825 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 -0.0242902823 0.000000 2.103629 0.000000 2.913085 1.596297 0.000000 3.001441 1.614520 2.470731 0.000000 3.027961 1.490242 2.636007 2.602054 0.000000 3.510303 4.690519 6.078437 5.206053 4.626419 0.000000 3.520641 3.566175 5.095670 4.146735 2.909848 2.275965 0.000000 1.856299 3.031437 4.123387 4.171703 3.052265 2.402397 2.433438 0.000000 2.823196 3.667483 5.080502 4.384078 3.444319 1.222778 1.355819 1.528779 0.000000 4.324996 2.648616 1.449377 3.018287 3.303960 7.326898 6.063780 5.441763 6.278601 0.000000 3.610025 2.640566 3.851205 1.444234 3.128538 4.752689 3.677507 4.405468 4.102677 4.375043 0.000000 4.769681 4.701576 6.282125 4.899699 4.019070 2.798365 1.453340 3.805388 2.446824 7.121266 4.029233 0.000000 2.434712 2.963849 3.911457 4.354688 2.605810 3.247098 2.616610 1.089013 2.197609 5.108639 4.738211 4.057332 0.000000 2.368000 3.957095 4.848475 5.088783 4.093642 2.534775 3.290882 1.088708 2.131897 6.231005 5.347522 4.551954 1.785075 0.000000 3.403605 2.928363 4.401814 3.659614 1.991664 3.156058 1.015007 2.532422 2.041326 5.248693 3.417669 2.144691 2.371313 3.543438 0.000000 4.897786 3.520951 2.034007 3.970208 4.229100 8.104881 6.978265 6.081989 7.077212 1.087723 5.373728 8.106813 5.723475 6.752682 6.177452 0.000000 4.675908 2.952499 2.090720 2.699980 3.730365 7.574093 6.316487 5.938661 6.593515 1.091322 3.979369 7.220649 5.746803 6.774675 5.553302 1.787819 0.000000 4.774999 2.895749 2.095350 3.429119 3.021868 7.450875 5.917476 5.561207 6.319063 1.091908 4.613030 6.932434 5.053056 6.420308 5.001043 1.785692 1.793965 0.000000 4.467237 3.528135 4.489780 2.034937 4.125008 5.617526 4.686210 5.425728 5.091131 4.814180 1.087940 4.855828 5.803945 6.320800 4.473779 5.765611 4.189319 5.138550 0.000000 3.181819 2.900754 4.255558 2.091838 3.429088 3.842641 3.204444 3.859228 3.384301 5.057610 1.093448 3.540447 4.409791 4.699929 3.234914 6.001060 4.787242 5.353462 1.784677 0.000000 4.153135 2.914472 4.221163 2.090971 2.853788 4.855800 3.330939 4.561688 4.100910 4.599736 1.091774 3.510954 4.719736 5.587079 2.955814 5.666742 4.283371 4.578059 1.788190 1.790563 0.000000 4.824530 4.753910 6.346192 4.600238 4.337479 3.030659 2.120086 4.232364 2.874403 7.154930 3.495510 1.096019 4.657655 4.985533 2.742757 8.165948 7.097504 7.077580 4.159346 2.929956 3.090585 0.000000 5.331967 5.578807 7.144404 5.865013 4.920717 2.626907 2.091858 4.134955 2.668094 8.072819 5.004459 1.090558 4.457867 4.665997 2.956284 9.023900 8.221147 7.898469 5.804874 4.383032 4.568467 1.766122 0.000000 5.465408 5.018815 6.549242 5.205273 4.083450 3.831402 2.081045 4.506671 3.320254 7.208100 4.345363 1.090253 4.528467 5.332012 2.354578 8.224001 7.303249 6.867497 5.134502 4.109545 3.582267 1.781348 1.779710 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.108,-1.5411,.7837;1.2358,-.0185,-.1301;2.6928,-.6626,-.2328;1.4901,1.1151,.991;.6301,.5038,-1.3875;-3.3247,-.8279,.6099;-2.2166,.5835,-.7902;-1.3085,-1.6422,-.4117;-2.3863,-.5931,-.1381;3.829,.1364,-.6467;.4148,2.0118,1.3452;-3.1177,1.702,-.5681;-.9138,-1.595,-1.4255;-1.7415,-2.6233,-.2239;-1.3459,.7327,-1.29;4.6679,-.5533,-.7062;4.0289,.9117,.0949;3.6416,.5826,-1.6256;.8085,2.6627,2.1229;-.4379,1.4468,1.7316;.1113,2.6007,.4774;-2.9487,2.1725,.4073;-4.1512,1.355,-.5952;-2.9637,2.4423,-1.3535; 1.2190159 0.4768514 0.4174033 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= 352 RedAO= T EigKep= 2.46D-05 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 364 364 364 364 364 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27506526518 -1293.27506527 1 1.290113574386e+03 -5.146709356863e+03 1.518145464711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246454940 LenY= 4246322003 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 4.9164 252.19 0.0074 0.000 55 57 0.12814 56 57 0.65241 56 58 -0.14536 -1293.09439259 2 Singlet-A 5.4637 226.92 0.0009 0.000 54 57 -0.40156 56 57 0.14009 56 58 0.49751 56 59 -0.10097 56 63 0.10404 3 Singlet-A 5.6567 219.18 0.0119 0.000 55 57 0.64395 55 58 0.13647 56 57 -0.15366 56 58 -0.15106 4 Singlet-A 5.8321 212.59 0.0041 0.000 54 57 0.54134 55 57 0.14211 55 58 0.10680 56 58 0.39455 5 Singlet-A 6.0956 203.40 0.0215 0.000 54 58 0.23966 55 57 0.14078 55 58 -0.31524 56 59 0.41593 56 60 -0.25611 56 61 0.20610 6 Singlet-A 6.1055 203.07 0.0121 0.000 55 58 0.58066 56 59 0.27887 56 60 -0.18974 56 61 0.11701 7 Singlet-A 6.2931 197.02 0.0015 0.000 54 58 0.26927 55 59 0.45343 55 60 -0.33054 56 59 -0.22257 56 61 0.16128 8 Singlet-A 6.3361 195.68 0.0145 0.000 54 58 -0.28565 55 59 0.30179 55 60 -0.18798 56 58 0.10135 56 59 0.39367 56 60 0.25507 56 61 -0.17291 9 Singlet-A 6.4055 193.56 0.0070 0.000 54 58 0.36102 54 59 -0.12886 55 59 -0.14009 55 60 0.13962 56 59 0.11144 56 60 0.51872 10 Singlet-A 6.4901 191.04 0.0006 0.000 54 58 -0.32302 56 58 -0.10934 56 60 0.18836 56 61 0.53835 56 62 -0.16802 PT5248.500S 2024-05-16T20:09:47.000 -88.87594 -77.20286 -19.17574 -19.17452 -19.11089 -19.09079 -14.33831 -10.27684 -10.24721 -10.24597 -10.22427 -10.20555 -7.96234 -6.68508 -5.92605 -5.92252 -5.91614 -4.84742 -4.84664 -4.84558 -1.10656 -1.05810 -1.04328 -0.99685 -0.92644 -0.81538 -0.75700 -0.72491 -0.72023 -0.67570 -0.59586 -0.58246 -0.54160 -0.52489 -0.50820 -0.49813 -0.48612 -0.47967 -0.46713 -0.46386 -0.45703 -0.43602 -0.42370 -0.41716 -0.40206 -0.39216 -0.38268 -0.37298 -0.35845 -0.35061 -0.33606 -0.32051 -0.31474 -0.28428 -0.26374 -0.25518 -0.02932 -0.01560 -0.00594 -0.00111 0.01326 0.01965 0.02759 0.03049 0.03337 0.04593 0.04747 0.05173 0.05528 0.06049 0.06444 0.06693 0.07402 0.07633 0.08581 0.09097 0.09248 0.09679 0.10108 0.11050 0.11373 0.11905 0.12559 0.13124 0.13547 0.13953 0.14380 0.15073 0.15707 0.15885 0.16482 0.17020 0.17788 0.17941 0.18738 0.18937 0.19546 0.20281 0.20598 0.21264 0.22084 0.22379 0.22524 0.24524 0.24741 0.25531 0.25586 0.26171 0.27472 0.27537 0.28165 0.28589 0.29567 0.29906 0.30315 0.30755 0.30828 0.31422 0.31963 0.33136 0.33621 0.34328 0.34641 0.35666 0.35985 0.36824 0.37977 0.38894 0.39010 0.40737 0.41779 0.42369 0.43091 0.44776 0.45097 0.45372 0.47082 0.47757 0.49167 0.51132 0.52811 0.53957 0.55125 0.55702 0.56883 0.58176 0.59009 0.60525 0.61604 0.62264 0.63603 0.64006 0.64930 0.67013 0.67492 0.67620 0.68662 0.69953 0.70961 0.71587 0.72833 0.73059 0.76792 0.77274 0.78422 0.79814 0.83572 0.84032 0.86707 0.88960 0.90024 0.92316 0.92848 0.93689 0.95973 0.97537 0.99019 1.01681 1.02459 1.03518 1.04613 1.05090 1.09045 1.09927 1.11117 1.11333 1.13940 1.15504 1.16197 1.17971 1.18989 1.20119 1.20732 1.22605 1.23758 1.24490 1.26162 1.27339 1.29083 1.33465 1.35538 1.37523 1.41310 1.42707 1.43651 1.45802 1.49449 1.51204 1.52001 1.53919 1.54544 1.55162 1.55625 1.55656 1.56771 1.58301 1.61213 1.61811 1.63021 1.64353 1.65137 1.65211 1.66977 1.67491 1.68656 1.69031 1.69317 1.71538 1.72862 1.75516 1.77273 1.78836 1.81084 1.83649 1.86334 1.86965 1.88267 1.88853 1.92191 1.93133 1.96883 1.99588 2.00638 2.05353 2.07977 2.09662 2.10961 2.11968 2.14575 2.15492 2.16895 2.19105 2.23355 2.29691 2.34943 2.40808 2.42031 2.42681 2.45826 2.46585 2.47007 2.49247 2.49976 2.50181 2.50735 2.53030 2.53717 2.55881 2.56780 2.59193 2.60009 2.62194 2.65453 2.70409 2.73817 2.76203 2.77206 2.79634 2.80830 2.83090 2.83319 2.85498 2.87354 2.89507 2.92060 2.94132 2.94548 2.95108 2.96011 2.96888 3.01045 3.02042 3.06602 3.07632 3.08701 3.09829 3.10788 3.19855 3.21082 3.23648 3.36473 3.39195 3.40668 3.56960 3.57168 3.63246 3.75595 3.76145 3.76773 3.78718 3.79657 3.80191 3.82904 3.88200 3.96861 3.97153 4.01674 4.12848 4.85155 4.93878 4.97733 4.98376 5.03334 5.03565 5.09961 5.11332 5.17141 5.24049 5.28403 5.43679 5.46832 5.78211 7.25695 7.93524 13.92945 13.97435 14.06812 17.32414 17.45076 17.45793 23.82601 23.86885 23.88674 23.88947 23.92643 35.59430 49.86725 49.88204 49.91813 50.02598 163.36171 189.12240 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 P O O O O N C C C C C H H H H H H H H H H H H 0.181089 0.112803 -0.071770 -0.206583 -0.365979 -0.340161 -0.184114 -0.409101 -0.090084 -0.377038 -0.295524 -0.265817 0.238298 0.227816 0.323138 0.170093 0.178029 0.179247 0.166879 0.192745 0.183008 0.145247 0.167518 0.140262 -0.00000 3.2283 2.7560 -0.8656 4.3320 -88.1621 -80.8074 -89.7584 -3.4093 4.0786 5.0503 -1.9194 5.4353 -3.5158 -3.4093 4.0786 5.0503 110.2122 12.2512 4.7299 -9.2243 30.5066 -35.0736 5.6318 5.7395 1.2522 -2.7642 -2369.4705 -814.1351 -439.8631 -77.6119 16.3151 19.7245 17.1411 1.8423 15.5931 -544.2242 -487.0949 -198.4563 7.8908 14.3342 -3.3209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum OmethoateCONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.2750653 RMSD=4.410e-09 PG=C01 [X(C5H12N1O4P1S1)] 0 0.080783547 -1.3199592571 -1.1239969435 0 0.8232899106 0.6246255773 -0.8198130311 0 1.6925559522 0.8870196799 -2.1327067261 0 1.989111731 0.513882229 0.2916143007 0 -0.2312727572 1.6240158613 -0.4882453591 0 -2.4342502168 -2.0748435391 1.2055918451 0 -2.0232017621 0.1625180544 1.2781726126 0 -1.7266207855 -1.0147167847 -0.8308032255 0 -2.0950727659 -1.0382709343 0.6527244241 0 2.5346940923 2.0616045276 -2.2415560393 0 1.6276575712 0.346731197 1.6798586515 0 -2.2682415933 0.2815984769 2.7057480153 0 -2.0088888589 -0.0870374204 -1.3264703468 0 -2.2172794293 -1.8598370087 -1.3107109613 0 -1.6133675806 0.9417480458 0.7731225415 0 2.9467382392 2.0361810457 -3.2478931559 0 3.3370499279 2.0142489129 -1.5033379413 0 1.9407827612 2.9674095307 -2.1035323147 0 2.5641270824 0.2757671279 2.2290423219 0 1.0497565984 -0.5719369805 1.8129275058 0 1.0502132721 1.2057712403 2.0271018658 0 -1.4365566908 -0.1201906628 3.2957677275 0 -3.1662007589 -0.2759033875 2.9744062486 0 -2.4074773646 1.3338544966 2.9547917203 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C5H12NO4PS)] 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0808,-1.32,-1.124;.8233,.6246,-.8198;1.6926,.887,-2.1327;1.9891,.5139,.2916;-.2313,1.624,-.4882;-2.4343,-2.0748,1.2056;-2.0232,.1625,1.2782;-1.7266,-1.0147,-.8308;-2.0951,-1.0383,.6527;2.5347,2.0616,-2.2416;1.6277,.3467,1.6799;-2.2682,.2816,2.7057;-2.0089,-.087,-1.3265;-2.2173,-1.8598,-1.3107;-1.6134,.9417,.7731;2.9467,2.0362,-3.2479;3.3371,2.0142,-1.5033;1.9408,2.9674,-2.1035;2.5641,.2758,2.229;1.0498,-.5719,1.8129;1.0502,1.2058,2.0271;-1.4366,-.1202,3.2958;-3.1662,-.2759,2.9744;-2.4075,1.3339,2.9548; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Omethoate/gaussian/gas/CONF30/o #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 Omethoate CONF30 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 31 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 664 A 592 A 592 856 664 56 56 1045.1995427825 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 -0.0242902823 0.000000 2.103629 0.000000 2.913085 1.596297 0.000000 3.001441 1.614520 2.470731 0.000000 3.027961 1.490242 2.636007 2.602054 0.000000 3.510303 4.690519 6.078437 5.206053 4.626419 0.000000 3.520641 3.566175 5.095670 4.146735 2.909848 2.275965 0.000000 1.856299 3.031437 4.123387 4.171703 3.052265 2.402397 2.433438 0.000000 2.823196 3.667483 5.080502 4.384078 3.444319 1.222778 1.355819 1.528779 0.000000 4.324996 2.648616 1.449377 3.018287 3.303960 7.326898 6.063780 5.441763 6.278601 0.000000 3.610025 2.640566 3.851205 1.444234 3.128538 4.752689 3.677507 4.405468 4.102677 4.375043 0.000000 4.769681 4.701576 6.282125 4.899699 4.019070 2.798365 1.453340 3.805388 2.446824 7.121266 4.029233 0.000000 2.434712 2.963849 3.911457 4.354688 2.605810 3.247098 2.616610 1.089013 2.197609 5.108639 4.738211 4.057332 0.000000 2.368000 3.957095 4.848475 5.088783 4.093642 2.534775 3.290882 1.088708 2.131897 6.231005 5.347522 4.551954 1.785075 0.000000 3.403605 2.928363 4.401814 3.659614 1.991664 3.156058 1.015007 2.532422 2.041326 5.248693 3.417669 2.144691 2.371313 3.543438 0.000000 4.897786 3.520951 2.034007 3.970208 4.229100 8.104881 6.978265 6.081989 7.077212 1.087723 5.373728 8.106813 5.723475 6.752682 6.177452 0.000000 4.675908 2.952499 2.090720 2.699980 3.730365 7.574093 6.316487 5.938661 6.593515 1.091322 3.979369 7.220649 5.746803 6.774675 5.553302 1.787819 0.000000 4.774999 2.895749 2.095350 3.429119 3.021868 7.450875 5.917476 5.561207 6.319063 1.091908 4.613030 6.932434 5.053056 6.420308 5.001043 1.785692 1.793965 0.000000 4.467237 3.528135 4.489780 2.034937 4.125008 5.617526 4.686210 5.425728 5.091131 4.814180 1.087940 4.855828 5.803945 6.320800 4.473779 5.765611 4.189319 5.138550 0.000000 3.181819 2.900754 4.255558 2.091838 3.429088 3.842641 3.204444 3.859228 3.384301 5.057610 1.093448 3.540447 4.409791 4.699929 3.234914 6.001060 4.787242 5.353462 1.784677 0.000000 4.153135 2.914472 4.221163 2.090971 2.853788 4.855800 3.330939 4.561688 4.100910 4.599736 1.091774 3.510954 4.719736 5.587079 2.955814 5.666742 4.283371 4.578059 1.788190 1.790563 0.000000 4.824530 4.753910 6.346192 4.600238 4.337479 3.030659 2.120086 4.232364 2.874403 7.154930 3.495510 1.096019 4.657655 4.985533 2.742757 8.165948 7.097504 7.077580 4.159346 2.929956 3.090585 0.000000 5.331967 5.578807 7.144404 5.865013 4.920717 2.626907 2.091858 4.134955 2.668094 8.072819 5.004459 1.090558 4.457867 4.665997 2.956284 9.023900 8.221147 7.898469 5.804874 4.383032 4.568467 1.766122 0.000000 5.465408 5.018815 6.549242 5.205273 4.083450 3.831402 2.081045 4.506671 3.320254 7.208100 4.345363 1.090253 4.528467 5.332012 2.354578 8.224001 7.303249 6.867497 5.134502 4.109545 3.582267 1.781348 1.779710 0.000000 C5H12NO4PS 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 0 201.0965609999999 AuxInfo=1/0/N:8;9;10;11;12;7;3;4;5;6;2;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0P0O0O0O0O0N0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.108,-1.5411,.7837;1.2358,-.0185,-.1301;2.6928,-.6626,-.2328;1.4901,1.1151,.991;.6301,.5038,-1.3875;-3.3247,-.8279,.6099;-2.2166,.5835,-.7902;-1.3085,-1.6422,-.4117;-2.3863,-.5931,-.1381;3.829,.1364,-.6467;.4148,2.0118,1.3452;-3.1177,1.702,-.5681;-.9138,-1.595,-1.4255;-1.7415,-2.6233,-.2239;-1.3459,.7327,-1.29;4.6679,-.5533,-.7062;4.0289,.9117,.0949;3.6416,.5826,-1.6256;.8085,2.6627,2.1229;-.4379,1.4468,1.7316;.1113,2.6007,.4774;-2.9487,2.1725,.4073;-4.1512,1.355,-.5952;-2.9637,2.4423,-1.3535; 1.2190159 0.4768514 0.4174033 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= 592 RedAO= T EigKep= 1.66D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 663 661 661 661 663 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1293.27848794914 -1293.35344556748 -0.074957618341 -1293.35161420131 0.001831366164 -1293.35552649214 -0.003912290825 -1293.35557619664 -0.000049704502 -1293.35559619036 -0.000019993723 -1293.35559729226 -0.000001101900 -1293.35559739366 -0.000000101403 -1293.35559742066 -0.000000026992 -1293.35559742254 -0.000000001885 -1293.35559742274 -0.000000000194 -1293.35559742 11 1.289834121447e+03 -5.147101349395e+03 1.518736378024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245828852 LenY= 4245387292 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. PT4787S 2024-05-16T20:13:08.000 -88.87349 -77.18607 -19.17472 -19.17268 -19.10658 -19.08916 -14.33614 -10.27333 -10.24451 -10.24224 -10.22086 -10.20284 -7.95894 -6.66417 -5.92220 -5.91907 -5.91373 -4.82701 -4.82635 -4.82467 -1.09846 -1.05238 -1.03883 -0.98718 -0.92325 -0.81030 -0.75178 -0.72113 -0.71710 -0.67191 -0.59194 -0.57906 -0.53703 -0.52135 -0.50503 -0.49537 -0.48359 -0.47778 -0.46502 -0.46136 -0.45434 -0.43276 -0.42098 -0.41473 -0.39993 -0.38932 -0.37947 -0.37175 -0.35635 -0.34965 -0.33431 -0.31947 -0.31283 -0.28357 -0.26269 -0.25411 -0.03102 -0.01339 -0.00521 -0.00109 0.01243 0.01885 0.02704 0.02957 0.03206 0.04328 0.04551 0.05058 0.05306 0.05922 0.06195 0.06500 0.07178 0.07431 0.08422 0.08917 0.09060 0.09418 0.09989 0.10850 0.11120 0.11697 0.12258 0.12789 0.13103 0.13399 0.14033 0.14698 0.15219 0.15562 0.15878 0.16324 0.17208 0.17336 0.18163 0.18506 0.18994 0.19795 0.20078 0.20433 0.21120 0.21530 0.21755 0.23308 0.23798 0.24103 0.24466 0.24811 0.25237 0.26126 0.26289 0.26899 0.27203 0.27556 0.28332 0.28489 0.28821 0.28977 0.29605 0.30322 0.31044 0.31306 0.31941 0.32329 0.32543 0.33306 0.33669 0.34648 0.35283 0.35545 0.35923 0.36482 0.36914 0.37384 0.37963 0.38398 0.40050 0.40471 0.40836 0.41730 0.42077 0.44003 0.45120 0.45306 0.46024 0.46447 0.46956 0.48135 0.48576 0.48993 0.49569 0.50551 0.50662 0.51937 0.52821 0.53151 0.53695 0.54814 0.56251 0.56348 0.57366 0.57926 0.59586 0.59990 0.60587 0.61313 0.62506 0.62858 0.63662 0.64062 0.64723 0.65954 0.66394 0.66635 0.67260 0.67888 0.68556 0.69693 0.70913 0.71227 0.72036 0.72262 0.72981 0.74627 0.75613 0.76775 0.77690 0.78322 0.78987 0.80314 0.80881 0.81391 0.82406 0.83193 0.84494 0.85522 0.86649 0.87718 0.88420 0.90094 0.90701 0.91194 0.91917 0.93592 0.94410 0.94965 0.95673 0.96659 0.98163 0.98511 0.99375 1.00953 1.01009 1.01583 1.03097 1.03571 1.04020 1.04648 1.05735 1.06304 1.06460 1.07311 1.07749 1.08586 1.08963 1.09622 1.10760 1.11076 1.11557 1.11822 1.12811 1.13246 1.14286 1.14587 1.15635 1.16657 1.16744 1.18123 1.18586 1.18889 1.19750 1.21027 1.22493 1.22667 1.23157 1.24918 1.25863 1.26202 1.26460 1.27232 1.27655 1.28466 1.29476 1.29868 1.30602 1.32763 1.33703 1.34025 1.34384 1.35273 1.35929 1.36195 1.37044 1.38457 1.39309 1.39709 1.40932 1.42975 1.43968 1.45738 1.46524 1.48065 1.48921 1.49471 1.50332 1.51558 1.52035 1.54263 1.55386 1.55939 1.57625 1.59672 1.62062 1.62702 1.65218 1.66916 1.70591 1.71141 1.74324 1.76853 1.79681 1.80111 1.82453 1.83117 1.84592 1.85410 1.86797 1.88934 1.89142 1.90161 1.92743 1.93160 1.94625 1.95051 1.96304 1.97327 1.98637 1.99323 1.99779 2.00587 2.01385 2.03264 2.03893 2.06270 2.07400 2.08488 2.09555 2.10714 2.11364 2.13636 2.15327 2.17859 2.18477 2.20722 2.20847 2.22758 2.25356 2.27443 2.28963 2.30458 2.31370 2.33029 2.34533 2.38847 2.42636 2.44886 2.45728 2.47122 2.50637 2.52990 2.57077 2.63896 2.67462 2.68278 2.71542 2.74136 2.75716 2.76865 2.78136 2.79836 2.80442 2.82210 2.84258 2.86743 2.90492 2.90578 2.91262 2.92141 2.93882 2.94620 2.96728 2.99310 2.99602 3.03069 3.03874 3.04638 3.06015 3.07573 3.09656 3.12158 3.14685 3.18904 3.23602 3.25837 3.26765 3.27779 3.28339 3.30004 3.30905 3.32404 3.32465 3.33365 3.34420 3.37139 3.38985 3.41176 3.43894 3.45961 3.48893 3.50297 3.51344 3.52898 3.53486 3.54653 3.54860 3.56675 3.57343 3.59637 3.60855 3.61533 3.63325 3.64883 3.66670 3.67701 3.70732 3.71583 3.74644 3.76115 3.77032 3.77741 3.78173 3.79870 3.80989 3.84453 3.84933 3.85670 3.87152 3.90299 3.94869 4.02327 4.07691 4.09908 4.11521 4.15252 4.16617 4.17656 4.18767 4.20912 4.22499 4.24064 4.26046 4.26455 4.27977 4.28814 4.29874 4.32021 4.33268 4.33799 4.37110 4.38163 4.39192 4.40930 4.41632 4.43140 4.44337 4.46158 4.47457 4.47883 4.48544 4.49775 4.51573 4.53142 4.54766 4.58944 4.67921 4.70596 4.71185 4.73318 4.75469 4.77486 4.81412 4.83263 4.85950 4.89679 4.90879 4.95366 4.97259 4.99962 5.02266 5.05274 5.07399 5.11604 5.13363 5.14687 5.15620 5.16310 5.16891 5.20770 5.22647 5.24917 5.25838 5.27545 5.31782 5.32555 5.37761 5.38518 5.40527 5.42493 5.43201 5.43866 5.50645 5.55142 5.57615 5.58199 5.59699 5.61657 5.62076 5.64400 5.65088 5.67525 5.67851 5.71887 5.73700 5.75984 5.78758 5.79787 5.80245 5.80995 5.82010 5.84297 5.85697 5.95853 5.96908 6.03452 6.17047 6.28565 6.32765 6.34211 6.38922 6.47235 6.74927 6.85533 7.12417 7.25223 7.25965 7.27890 7.28990 7.31409 7.34118 7.35190 7.37463 7.40451 7.61046 7.67064 7.77019 7.89139 7.90032 7.90547 7.91964 7.93754 7.94883 7.98314 8.04984 8.08757 8.11060 8.24633 8.27375 8.30143 8.39078 10.40318 10.60749 10.79241 11.17625 11.29757 14.13284 14.21591 14.27139 14.36270 14.37537 14.39293 14.40758 14.41549 14.41712 14.43184 14.45851 14.46185 14.48163 14.50305 14.57005 14.67572 14.70106 14.77398 14.85813 14.87314 14.89954 15.08079 15.08731 17.50281 17.76244 17.88930 24.24373 24.25416 24.26373 24.36358 25.15255 36.12461 50.09670 50.12110 50.14620 50.46167 164.36272 189.34889 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 P O O O O N C C C C C H H H H H H H H H H H H -0.368032 0.992066 -0.422541 -0.525547 -0.610847 -0.758832 -0.688596 -0.319970 0.863838 -0.124700 -0.105127 -0.051347 0.206287 0.184260 0.292531 0.154915 0.174282 0.174373 0.148397 0.184496 0.167519 0.138453 0.149993 0.144127 -0.00000 3.3235 2.5778 -0.7931 4.2801 -87.6617 -80.4675 -88.8803 -3.5353 4.3209 4.8229 -1.9919 5.2024 -3.2105 -3.5353 4.3209 4.8229 109.3354 10.9656 4.3191 -7.6268 28.7242 -33.7153 5.9883 5.5313 1.0847 -2.4366 -2371.8065 -815.5244 -436.5780 -77.5802 18.9626 19.6697 15.9031 2.2995 14.3041 -542.8598 -484.5693 -198.4501 8.6918 14.4046 -2.8643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-05-16T00:00:00.000 0 Single Point Omethoate CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1293.3555974 RMSD=8.627e-09 Dipole=1.0919016,1.2819537,0.0012465 Quadrupole=1.5459871,-6.1651033,4.6191162,-0.847492,1.5548891,2.7400119 PG=C01 [X(C5H12N1O4P1S1)] 0 0.080783547 -1.3199592571 -1.1239969435 0 0.8232899106 0.6246255773 -0.8198130311 0 1.6925559522 0.8870196799 -2.1327067261 0 1.989111731 0.513882229 0.2916143007 0 -0.2312727572 1.6240158613 -0.4882453591 0 -2.4342502168 -2.0748435391 1.2055918451 0 -2.0232017621 0.1625180544 1.2781726126 0 -1.7266207855 -1.0147167847 -0.8308032255 0 -2.0950727659 -1.0382709343 0.6527244241 0 2.5346940923 2.0616045276 -2.2415560393 0 1.6276575712 0.346731197 1.6798586515 0 -2.2682415933 0.2815984769 2.7057480153 0 -2.0088888589 -0.0870374204 -1.3264703468 0 -2.2172794293 -1.8598370087 -1.3107109613 0 -1.6133675806 0.9417480458 0.7731225415 0 2.9467382392 2.0361810457 -3.2478931559 0 3.3370499279 2.0142489129 -1.5033379413 0 1.9407827612 2.9674095307 -2.1035323147 0 2.5641270824 0.2757671279 2.2290423219 0 1.0497565984 -0.5719369805 1.8129275058 0 1.0502132721 1.2057712403 2.0271018658 0 -1.4365566908 -0.1201906628 3.2957677275 0 -3.1662007589 -0.2759033875 2.9744062486 0 -2.4074773646 1.3338544966 2.9547917203