Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Vamidothion CONF308 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 76 76 484 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C8H18NO4PS2)] C1[X(C8H18NO4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.1936609999999 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5009,-.834,-1.6122;-1.9074,-1.1781,-1.2807;-2.1303,-.2499,.5611;-3.1495,-1.2173,1.3031;-3.0479,1.0238,.27;3.7828,1.7105,.0455;-.8632,.0373,1.2809;1.7003,1.5578,.8932;2.7818,-.4707,.1587;.7316,-.4711,-1.7728;-.1239,-1.6046,-1.2436;4.1001,-1.1084,.5643;2.8086,1.0357,.3572;1.5365,2.9757,1.1002;-3.4887,-.9961,2.6824;-2.4733,2.1797,-.3477;1.9713,-.9219,.7352;.546,-.3219,-2.8374;.5034,.4735,-1.2783;.1487,-1.9026,-.2333;-.033,-2.4868,-1.8769;4.0478,-2.1916,.462;4.9314,-.7486,-.0414;4.3239,-.8825,1.6078;.9049,.9586,1.0774;.6402,3.1374,1.694;1.4282,3.5204,.1598;2.3812,3.3983,1.6438;-2.5967,-.9433,3.3064;-4.0728,-.0836,2.8027;-4.0885,-1.847,2.9945;-2.0244,1.933,-1.3119;-3.2839,2.8856,-.5095;-1.7206,2.6392,.2935; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911262/Gau-2023043.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911262/" chk=/home/apulgar/almacen/pesticidas/G1/Vamidothion/gaussian/octanol/CONF308/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Vamidothion CONF308 octanol 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 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 10 3 11 4 5 7 15 16 13 13 14 25 12 13 17 11 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 1.8294 1.8133 2.0744 1.8341 1.5891 1.5966 1.4853 1.4375 1.431 1.2253 1.3373 1.4423 1.0127 1.5195 1.5197 1.0922 1.5155 1.0909 1.0903 1.088 1.0898 1.0892 1.0897 1.0908 1.0872 1.0921 1.0898 1.0899 1.09 1.0869 1.0918 1.087 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 3 2 2 2 4 4 5 3 3 13 13 14 1 1 1 12 12 13 1 1 1 11 11 18 2 2 2 10 10 20 9 9 9 22 22 23 6 6 8 8 8 8 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 1 2 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 4 5 7 5 7 7 15 16 14 25 25 12 13 17 13 17 17 11 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 8 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.2926 100.9874 102.1877 104.8861 115.1572 101.6633 116.0117 115.111 120.3791 119.4886 122.3749 119.5278 117.8005 107.9574 109.0263 108.3592 111.4599 109.2364 110.7098 111.7265 106.2516 109.7203 110.3029 111.8039 106.7701 111.5887 109.03 104.9263 112.8087 110.8216 107.2793 110.5271 112.0144 110.2731 108.2218 107.7963 107.8669 123.0873 121.779 115.1337 108.5575 112.2124 111.3945 108.3217 107.9933 108.2325 111.3257 111.1732 106.5753 109.5601 108.9734 109.1484 111.3381 106.8164 111.3306 108.7749 109.3142 109.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 9 9 9 11 11 11 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 14 14 25 25 13 13 13 25 25 25 1 1 1 13 13 13 17 17 17 1 1 12 12 17 17 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 3 3 3 11 11 11 4 4 4 5 5 5 15 15 15 16 16 16 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 13 17 11 18 19 4 5 7 10 20 21 15 15 15 16 16 16 29 30 31 32 33 34 6 9 6 9 26 27 28 26 27 28 22 23 24 22 23 24 22 23 24 6 8 6 8 6 8 2 20 21 2 20 21 2 20 21 163.3503 -75.4133 45.1556 -78.9058 160.748 45.676 -116.7857 137.4657 9.8783 -87.8584 37.4155 152.0683 174.4637 -77.2994 48.3548 -76.8441 177.0197 50.7714 -54.1264 68.3288 -172.8353 57.581 176.2038 -64.6782 2.6143 -177.4661 176.2176 -3.8629 -170.5658 69.7473 -51.783 15.7259 -103.961 134.5088 -63.0415 57.7251 177.8666 177.2473 -61.986 58.1554 54.5896 175.3562 -64.5024 -76.5817 103.4975 42.4948 -137.4259 164.3033 -15.6174 175.3342 52.1853 -68.1242 -66.7197 170.1314 49.8218 51.9237 -71.2252 168.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 500 A 484 A 762 500 1679.4082038790 34 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= 484 RedAO= T EigKep= 1.23D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Berny optimization. local minimum Step number 29 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00228 0.00337 0.00498 0.00752 0.00812 0.00883 0.01095 0.01441 0.01638 0.01793 0.02929 0.03369 0.03813 0.04742 0.05084 0.05270 0.05557 0.05632 0.05704 0.05813 0.05849 0.07454 0.07753 0.08307 0.10151 0.10188 0.10694 0.10717 0.11300 0.11405 0.11781 0.12818 0.13446 0.13988 0.14137 0.14996 0.15548 0.15834 0.15951 0.15958 0.16001 0.16004 0.16016 0.16025 0.16058 0.16076 0.16132 0.16197 0.17175 0.18067 0.19260 0.20942 0.21917 0.22134 0.22241 0.22976 0.23922 0.24176 0.25023 0.25176 0.25717 0.26585 0.28580 0.29863 0.30638 0.32168 0.34510 0.34572 0.34648 0.34675 0.34700 0.34797 0.34814 0.34827 0.34847 0.34891 0.34937 0.34975 0.35113 0.35159 0.35171 0.35224 0.35843 0.37010 0.38657 0.40140 0.42882 0.46308 0.49708 0.53837 0.57550 0.65468 0.78313 0.92712 9.29250 -5.36233942e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.51612 3.47088 3.97305 3.51492 3.01536 3.03967 2.82668 2.75932 2.74453 2.34099 2.53819 2.75031 1.92319 2.88433 2.88690 2.06129 2.87685 2.06302 2.05920 2.05573 2.06185 2.06348 2.06377 2.06711 2.05896 2.06778 2.06477 2.06262 2.06100 2.05602 2.06433 2.05661 2.06065 1.76540 1.74165 1.77976 1.89058 1.98505 1.76477 2.03610 1.98383 2.11630 2.10615 2.12562 2.09499 2.06058 1.89885 1.91237 1.87147 1.94482 1.91677 1.91798 1.95182 1.84495 1.89609 1.93279 1.95363 1.87991 1.97071 1.87824 1.81080 1.96439 1.93905 1.89259 1.92903 1.94321 1.91311 1.90130 1.89275 1.88318 2.14116 2.12659 2.01542 1.89441 1.94332 1.93126 1.90615 1.90034 1.88786 1.92443 1.91584 1.84113 1.93348 1.92111 1.92583 1.92363 1.84633 1.92672 1.91533 1.92956 1.92062 2.81521 -1.33786 0.74309 -1.32608 2.85232 0.83885 -2.33543 2.09546 -0.12824 -1.35640 0.82219 2.82568 -2.97349 -1.02460 1.13619 -1.33294 3.08757 0.89146 -0.92649 1.20828 -3.00013 1.10365 -3.11019 -1.03293 0.02462 -3.12225 3.09706 -0.04981 -3.04273 1.14172 -0.95848 0.16670 -1.93203 2.25095 -1.07644 1.03919 3.12146 3.09644 -1.07112 1.01116 0.96700 3.08263 -1.11828 -1.40327 1.74355 0.69911 -2.43725 2.82785 -0.30851 3.09137 0.96047 -1.16574 -1.13901 3.01327 0.88706 0.95905 -1.17185 2.98513 -0.00002 -0.00006 0.00001 -0.00005 0.00003 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00037 -0.00023 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00006 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00003 -0.00002 -0.00000 -0.00009 -0.00001 0.00007 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00009 0.00003 0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00001 -0.00001 0.00002 -0.00000 -0.00012 -0.00005 -0.00007 -0.00005 0.00002 -0.00000 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 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 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00005 -0.00003 -0.00001 -0.00000 -0.00004 -0.00001 0.00004 0.00002 -0.00000 0.00005 -0.00004 -0.00000 0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00002 0.00001 0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00020 -0.00018 -0.00022 0.00005 0.00004 0.00008 0.00028 0.00024 0.00027 -0.00005 -0.00007 -0.00006 0.00016 0.00015 0.00017 0.00022 0.00019 0.00019 0.00004 0.00005 0.00004 0.00043 0.00043 0.00043 -0.00007 0.00002 0.00023 0.00032 0.00048 0.00051 0.00050 0.00019 0.00022 0.00021 0.00002 0.00003 0.00004 0.00006 0.00006 0.00007 0.00002 0.00002 0.00003 -0.00023 -0.00031 -0.00024 -0.00032 -0.00018 -0.00027 -0.00013 -0.00010 -0.00013 -0.00014 -0.00011 -0.00014 -0.00016 -0.00013 -0.00016 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00012 -0.00010 -0.00012 0.00015 0.00014 0.00014 -0.00006 -0.00004 -0.00006 0.00003 0.00004 0.00005 -0.00024 -0.00024 -0.00024 0.00007 0.00007 0.00007 -0.00001 0.00004 -0.00007 -0.00002 0.00004 0.00004 0.00004 0.00011 0.00010 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00012 0.00007 0.00014 0.00009 0.00013 0.00008 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00007 0.00003 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00004 -0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00004 -0.00002 -0.00000 0.00002 -0.00005 -0.00001 0.00003 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00008 0.00001 0.00002 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00002 0.00002 -0.00000 -0.00025 -0.00023 -0.00028 -0.00001 -0.00004 0.00001 0.00016 0.00015 0.00015 0.00011 0.00007 0.00007 0.00010 0.00011 0.00011 0.00026 0.00023 0.00024 -0.00020 -0.00018 -0.00020 0.00050 0.00050 0.00050 -0.00007 0.00006 0.00016 0.00029 0.00053 0.00054 0.00054 0.00030 0.00032 0.00031 0.00001 0.00001 0.00001 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 -0.00011 -0.00024 -0.00010 -0.00023 -0.00005 -0.00019 -0.00022 -0.00018 -0.00022 -0.00023 -0.00018 -0.00022 -0.00024 -0.00019 -0.00023 3.51615 3.47089 3.97307 3.51497 3.01537 3.03968 2.82665 2.75937 2.74457 2.34099 2.53820 2.75030 1.92321 2.88431 2.88691 2.06128 2.87683 2.06302 2.05920 2.05573 2.06185 2.06348 2.06377 2.06712 2.05897 2.06779 2.06477 2.06262 2.06100 2.05602 2.06432 2.05661 2.06066 1.76538 1.74164 1.77978 1.89059 1.98503 1.76477 2.03609 1.98383 2.11628 2.10608 2.12566 2.09497 2.06058 1.89887 1.91232 1.87145 1.94485 1.91680 1.91798 1.95187 1.84491 1.89609 1.93281 1.95363 1.87989 1.97063 1.87825 1.81082 1.96440 1.93911 1.89258 1.92904 1.94322 1.91312 1.90130 1.89273 1.88317 2.14118 2.12659 2.01541 1.89442 1.94334 1.93126 1.90612 1.90033 1.88786 1.92441 1.91583 1.84112 1.93351 1.92112 1.92583 1.92359 1.84633 1.92672 1.91535 1.92958 1.92061 2.81496 -1.33809 0.74282 -1.32609 2.85229 0.83886 -2.33528 2.09560 -0.12809 -1.35629 0.82226 2.82575 -2.97339 -1.02448 1.13630 -1.33268 3.08780 0.89170 -0.92669 1.20810 -3.00032 1.10415 -3.10968 -1.03243 0.02455 -3.12219 3.09722 -0.04952 -3.04220 1.14227 -0.95794 0.16700 -1.93171 2.25126 -1.07643 1.03920 3.12148 3.09648 -1.07107 1.01121 0.96701 3.08265 -1.11826 -1.40338 1.74331 0.69901 -2.43749 2.82779 -0.30870 3.09115 0.96029 -1.16596 -1.13924 3.01309 0.88684 0.95881 -1.17205 2.98489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000044 0.001393 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.681173e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 10 3 11 4 5 7 15 16 13 13 14 25 12 13 17 11 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 1.8607 1.8367 2.1024 1.86 1.5957 1.6085 1.4958 1.4602 1.4523 1.2388 1.3432 1.4554 1.0177 1.5263 1.5277 1.0908 1.5224 1.0917 1.0897 1.0878 1.0911 1.0919 1.0921 1.0939 1.0896 1.0942 1.0926 1.0915 1.0906 1.088 1.0924 1.0883 1.0905 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 3 2 2 2 4 4 5 3 3 13 13 14 1 1 1 12 12 13 1 1 1 11 11 18 2 2 2 10 10 20 9 9 9 22 22 23 6 6 8 8 8 8 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 1 2 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 11 4 5 7 5 7 7 15 16 14 25 25 12 13 17 13 17 17 11 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 8 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.1501 99.7893 101.9728 108.3225 113.7349 101.1139 116.6602 113.6649 121.2552 120.6734 121.7892 120.0341 118.0625 108.7964 109.5709 107.2272 111.43 109.823 109.8924 111.8312 105.7079 108.6382 110.7407 111.9348 107.7106 112.9136 107.6151 103.7511 112.5511 111.0997 108.4373 110.5253 111.338 109.6129 108.9367 108.4465 107.8981 122.6797 121.8445 115.4751 108.5417 111.3439 110.6528 109.2144 108.8813 108.1667 110.2617 109.7694 105.489 110.7802 110.0716 110.3418 110.2159 105.7872 110.3928 109.7404 110.5555 110.0432 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 9 9 9 11 11 11 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 14 14 25 25 13 13 13 25 25 25 1 1 1 13 13 13 17 17 17 1 1 12 12 17 17 1 1 1 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 10 10 10 3 3 3 11 11 11 4 4 4 5 5 5 15 15 15 16 16 16 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 12 13 17 11 18 19 4 5 7 10 20 21 15 15 15 16 16 16 29 30 31 32 33 34 6 9 6 9 26 27 28 26 27 28 22 23 24 22 23 24 22 23 24 6 8 6 8 6 8 2 20 21 2 20 21 2 20 161.2995 -76.6537 42.5762 -75.9791 163.4262 48.0628 -133.8104 120.061 -7.3478 -77.716 47.1078 161.8993 -170.3686 -58.705 65.0988 -76.3718 176.9046 51.0771 -53.084 69.2295 -171.8946 63.2344 -178.2007 -59.1827 1.4107 -178.8917 177.4487 -2.8537 -174.3357 65.416 -54.9168 9.5512 -110.6971 128.9701 -61.6756 59.5411 178.8466 177.4128 -61.3704 57.9351 55.4049 176.6217 -64.0729 -80.4014 99.8982 40.056 -139.6444 162.0238 -17.6766 177.1223 55.0306 -66.7921 -65.2606 172.6477 50.825 54.9495 -67.1421 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0387589561 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5009,-.834,-1.6122;-1.9074,-1.1781,-1.2807;-2.1303,-.2499,.561;-3.1495,-1.2173,1.3031;-3.0479,1.0238,.27;3.7828,1.7105,.0455;-.8632,.0373,1.2809;1.7003,1.5578,.8932;2.7818,-.4707,.1587;.7316,-.4711,-1.7728;-.1239,-1.6046,-1.2436;4.1001,-1.1084,.5643;2.8086,1.0357,.3572;1.5365,2.9757,1.1002;-3.4887,-.9961,2.6823;-2.4733,2.1797,-.3477;1.9714,-.9219,.7352;.546,-.3219,-2.8374;.5034,.4735,-1.2782;.1487,-1.9026,-.2333;-.033,-2.4868,-1.8769;4.0478,-2.1916,.462;4.9314,-.7486,-.0414;4.3239,-.8825,1.6078;.9049,.9586,1.0774;.6402,3.1374,1.694;1.4282,3.5204,.1598;2.3812,3.3983,1.6438;-2.5967,-.9433,3.3064;-4.0728,-.0836,2.8027;-4.0885,-1.847,2.9945;-2.0244,1.933,-1.3119;-3.2839,2.8856,-.5096;-1.7206,2.6392,.2935; 0.000000 4.434113 0.000000 5.149012 2.074400 0.000000 6.369666 2.867074 1.589074 0.000000 6.146872 2.924714 1.596599 2.469836 0.000000 3.296285 6.517718 6.250898 7.629535 6.868838 0.000000 4.521744 3.021418 1.485328 2.607987 2.601559 5.090276 0.000000 3.555067 5.022512 4.248678 5.602584 4.818593 2.253634 3.005564 0.000000 1.829400 4.955870 4.933539 6.086666 6.019334 2.402595 3.847561 2.413344 0.000000 1.813282 2.776021 3.699485 5.008053 4.548920 4.168335 3.482324 3.487379 2.816708 0.000000 2.760300 1.834137 3.019521 3.973625 4.213013 5.283322 3.100839 4.230097 3.419805 1.515503 0.000000 2.714719 6.284730 6.289218 7.287867 7.465037 2.883789 5.143916 3.602204 1.519512 4.149058 4.621284 0.000000 2.732942 5.461155 5.107586 6.439701 5.857226 1.225344 3.915644 1.337274 1.519727 3.334841 4.258317 2.511605 0.000000 4.775027 5.897657 4.913270 6.291269 5.051304 2.785532 3.798018 1.442261 3.783552 4.558709 5.406361 4.851721 2.435957 0.000000 7.371904 4.270741 2.627155 1.437492 3.177029 8.194715 3.150458 6.053819 6.779738 6.159131 5.206275 7.879581 7.013633 6.597747 0.000000 5.951780 3.530618 2.616564 3.836907 1.431044 6.285952 3.135988 4.398293 5.907392 4.396409 4.543418 7.406218 5.450135 4.336829 4.505316 0.000000 2.407952 4.378764 4.159976 5.160664 5.403283 3.269054 3.041795 2.499493 1.092185 2.833729 2.961659 2.143675 2.162495 3.938754 5.797342 5.526958 0.000000 2.363309 3.029074 4.326289 5.621508 4.937900 4.787321 4.367442 4.333872 3.741309 1.090901 2.152702 4.982140 4.143414 5.230619 6.870252 4.644541 3.892913 0.000000 2.410609 2.922279 3.292850 4.781812 3.913082 3.746561 2.933765 2.706139 2.854363 1.090323 2.170956 4.339731 2.881787 3.603489 5.812326 3.554949 2.855843 1.750786 0.000000 2.928501 2.418532 2.925071 3.702424 4.362964 5.132096 2.660757 3.956024 3.022762 2.181519 1.088044 4.108507 4.007159 5.244153 4.749038 4.853087 2.285055 3.072078 2.619808 0.000000 3.036857 2.362510 3.917397 4.629958 5.101328 5.989407 4.126974 5.199626 4.016375 2.158376 1.089807 4.994147 5.047190 6.415989 5.911952 5.483537 3.645423 2.438126 3.067469 1.753833 0.000000 2.922011 6.287138 6.476801 7.311458 7.792646 3.933204 5.454951 4.444640 2.157800 4.353348 4.544954 1.089242 3.458652 5.780573 7.947219 7.892287 2.449159 5.161840 4.763802 3.971132 4.712807 0.000000 2.895111 6.963371 7.104851 8.205320 8.179732 2.715535 5.995257 4.078378 2.176638 4.551119 5.266254 1.089719 2.801596 5.167141 8.853128 7.968542 3.065108 5.218362 4.757108 4.923635 5.570916 1.765292 0.000000 3.700486 6.874508 6.569044 7.487045 7.730948 3.075287 5.278140 3.653670 2.155794 4.949934 5.332368 1.090820 2.745868 4.786789 7.886965 7.707307 2.509469 5.860567 4.976328 4.675672 5.805080 1.761428 1.762603 0.000000 3.604747 4.246684 3.307463 4.606849 4.034954 3.148420 2.004046 1.012727 2.531770 3.193289 3.607595 3.839887 2.036869 2.113807 5.069541 3.864447 2.188763 4.134411 2.438305 3.236587 4.634407 4.492232 4.514288 3.919260 0.000000 5.492288 5.827702 4.520281 5.785974 4.482979 3.824890 3.470058 2.064047 4.467960 5.004786 5.630223 5.592321 3.302466 1.087233 5.925372 3.844404 4.378307 5.701639 3.993665 5.418211 6.695970 6.444231 6.043792 5.453185 2.279839 0.000000 4.822031 5.939489 5.199961 6.686432 5.126526 2.972053 4.317343 2.112779 4.214478 4.489145 5.535737 5.359937 2.849262 1.092141 7.137093 4.156549 4.512290 4.952276 3.493891 5.585750 6.509249 6.291354 5.526102 5.465148 2.771097 1.766742 0.000000 5.341153 6.920090 5.902149 7.211657 6.082845 2.714348 4.685505 2.101083 4.163585 5.419038 6.296106 4.942693 2.723912 1.089812 7.405731 5.386761 4.433721 6.106429 4.540794 6.050312 7.270336 5.951559 5.151726 4.701155 2.907342 1.761192 1.767836 0.000000 7.084490 4.644490 2.869704 2.096141 3.645914 7.640296 2.840670 5.526565 6.249821 6.090859 5.220566 7.238265 6.467762 6.108085 1.089902 4.808417 5.242004 6.928793 5.712880 4.581109 5.985113 7.334724 8.241207 7.126251 4.565827 5.452459 6.784232 6.811256 0.000000 7.954074 4.749785 2.970803 2.094389 2.948041 8.516490 3.554128 6.298257 7.357052 6.645812 5.854839 8.535520 7.388284 6.612176 1.090036 4.195934 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4.172087 2.923647 4.242170 2.098115 4.928405 2.873015 3.105531 4.928649 3.882631 4.464383 6.403738 4.193239 2.917458 4.639600 1.090451 4.739922 4.258612 2.839931 4.642080 5.496896 7.045724 6.845638 6.659887 2.814113 2.502233 2.788142 3.978433 4.548831 4.396435 5.713329 1.794131 1.785207 0.000000 C8H18NO4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6257,-1.591,-.5331;-1.8553,-1.989,-.387;-2.1805,-.0033,.2226;-3.5342,-.1309,1.0576;-2.6807,.8414,-1.0517;3.7727,1.5816,-.3086;-1.0121,.6091,.9277;1.5614,1.7417,.1605;2.7193,-.2963,.8;.8545,-1.4849,-1.0075;-.0479,-2.1529,.0205;3.9713,-.5425,1.6376;2.7373,1.0926,.1641;1.417,3.0634,-.4315;-4.2606,1.0528,1.5086;-1.742,1.2608,-2.0774;1.8302,-.4083,1.422;.7769,-1.9865,-1.9741;.596,-.4369,-1.1563;.1003,-1.7596,1.0239;.1156,-3.2314,.045;3.922,-1.5201,2.1215;4.8745,-.4951,1.0255;4.0505,.2243,2.4137;.7272,1.2865,.5248;.4103,3.4265,-.2269;1.5765,3.0346,-1.5136;2.139,3.7603,.0009;-3.5941,1.7177,2.0608;-4.6968,1.5668,.6513;-5.0442,.6802,2.165;-1.3053,.3885,-2.569;-2.3249,1.8341,-2.7957;-.9613,1.8873,-1.6448; 0.5789680 0.2392537 0.2032228 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= 497 497 497 497 497 MxSgAt= 34 MxSgA2= 34. 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= 484 RedAO= T EigKep= 1.35D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 497 497 497 497 497 MxSgAt= 34 MxSgA2= 34. 1 -2.98659176e+00 3.87535077e-01 3.54223351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004622958 -0.003043279 -0.009598046 -0.006499167 -0.004370587 -0.008508031 -0.001242326 -0.004367228 -0.004405181 -0.001113293 -0.003302845 -0.001365152 -0.006482768 -0.000591903 0.004576913 0.014105846 0.010697475 -0.003930983 0.009315923 0.003233404 0.004811500 -0.005185184 -0.001757321 0.001810658 0.000453269 -0.002656160 0.005008799 -0.003634346 0.003813438 -0.001813342 0.003919706 -0.004077335 0.001164085 0.003824337 -0.002714703 0.002362025 -0.007156447 -0.008773566 0.003061029 -0.002884482 0.007471709 0.002535017 -0.004415859 0.000640361 0.012276710 0.003993416 0.012176327 -0.005522579 -0.000231349 0.000948705 -0.000696255 0.000247588 -0.000062561 -0.001034565 0.000521439 0.000231423 0.000998698 -0.000496591 0.000849930 0.001128346 -0.000315549 -0.000652355 -0.000934606 -0.000575398 -0.002164876 -0.000353250 0.000883375 0.001641153 -0.000961492 0.000071860 0.001268420 0.001913489 -0.002461132 -0.002017730 0.000468436 -0.001951506 0.000036044 0.001094324 0.000738232 0.000139882 -0.002329834 0.002237224 -0.000344730 0.000185750 0.002353231 -0.000163764 -0.000681818 -0.000783579 0.001817872 -0.001739812 -0.000850360 -0.001565991 -0.000960678 -0.000025811 -0.001711162 -0.000983036 -0.001804838 0.000099396 0.000358392 0.000821582 -0.000727441 0.002064488 0.014105846 0.004001000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1809.50689781168 -1809.50689836190 -0.000000550218 -1809.50689836448 -0.000000002585 -1809.50689836910 -0.000000004621 -1809.50689836945 -0.000000000347 -1809.50689836958 -0.000000000131 -1809.50689836974 -0.000000000153 -1809.50689837 7 1.805060423888e+03 -7.632201103912e+03 2.339682781573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246215125 LenY= 4245964625 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) PT103117.100S 2024-01-15T16:23:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.092784 0.147379 0.105665 -0.068698 -0.152474 -0.484299 -0.472755 -0.279444 0.240145 -0.558167 -0.522264 -0.666496 -0.117556 -0.291697 -0.442752 -0.276142 0.226655 0.229404 0.235750 0.233783 0.232960 0.169919 0.190231 0.170722 0.409052 0.161544 0.171438 0.169609 0.191200 0.190711 0.189074 0.194836 0.187213 0.192670 -0.00000 -88.86830 -88.84677 -77.20139 -19.16973 -19.16838 -19.11145 -19.09228 -14.33613 -10.27376 -10.22935 -10.22892 -10.21585 -10.21226 -10.20567 -10.19408 -10.16350 -7.95502 -7.93267 -6.68306 -5.91864 -5.91506 -5.90909 -5.89658 -5.89306 -5.88630 -4.84541 -4.84466 -4.84367 -1.09914 -1.04903 -1.04011 -0.99477 -0.92275 -0.83518 -0.80391 -0.75943 -0.73081 -0.71169 -0.70876 -0.67356 -0.63023 -0.60303 -0.58056 -0.57513 -0.52942 -0.51244 -0.50073 -0.49029 -0.48144 -0.47787 -0.46599 -0.46140 -0.45075 -0.44980 -0.44157 -0.43061 -0.42315 -0.41090 -0.40236 -0.39277 -0.38728 -0.38127 -0.37212 -0.36980 -0.36694 -0.36356 -0.34454 -0.33940 -0.32971 -0.31660 -0.31507 -0.31211 -0.27262 -0.26902 -0.26343 -0.23336 -0.01910 -0.01006 -0.00383 0.00548 0.01171 0.01620 0.02103 0.02731 0.03354 0.03673 0.04186 0.04289 0.04686 0.04964 0.05092 0.05779 0.05914 0.06594 0.06657 0.07207 0.07379 0.07742 0.08530 0.08774 0.09092 0.09243 0.09847 0.10036 0.10652 0.10715 0.11443 0.11879 0.12082 0.12237 0.12492 0.13114 0.13276 0.13326 0.14078 0.14435 0.14692 0.15295 0.15805 0.15947 0.16329 0.16795 0.17247 0.17497 0.17802 0.18006 0.18646 0.19134 0.19388 0.19999 0.20095 0.20599 0.20847 0.21223 0.21236 0.21829 0.22227 0.22582 0.23035 0.23528 0.23645 0.24210 0.24594 0.25490 0.25752 0.26035 0.26317 0.26598 0.27894 0.28026 0.28284 0.28786 0.29359 0.29586 0.30184 0.30566 0.30823 0.31316 0.32098 0.32194 0.32799 0.33212 0.33392 0.34120 0.34429 0.34731 0.35212 0.35847 0.36037 0.36522 0.36773 0.37146 0.38229 0.38520 0.38940 0.40476 0.40739 0.41608 0.42077 0.42362 0.43185 0.43938 0.44740 0.45184 0.45998 0.47023 0.47497 0.48641 0.49008 0.49749 0.51898 0.53270 0.53327 0.54381 0.55479 0.55646 0.57158 0.58077 0.58619 0.59561 0.60706 0.61815 0.62552 0.62660 0.63239 0.64639 0.65223 0.65590 0.66424 0.67353 0.67800 0.68560 0.69198 0.69789 0.70016 0.70261 0.71310 0.71678 0.72311 0.72861 0.73904 0.75044 0.75890 0.76567 0.77246 0.78527 0.80266 0.81780 0.81952 0.82910 0.83290 0.84239 0.85764 0.86566 0.87017 0.88504 0.89852 0.91470 0.91878 0.92826 0.93951 0.94120 0.97394 0.97581 0.98580 0.99725 1.01564 1.02949 1.03552 1.04452 1.05977 1.06496 1.08109 1.08301 1.09280 1.11211 1.13097 1.13129 1.13665 1.15078 1.16069 1.16748 1.18636 1.19146 1.19979 1.20580 1.21626 1.22832 1.24205 1.24974 1.25472 1.26541 1.28422 1.30638 1.32554 1.35047 1.35991 1.38074 1.40352 1.42075 1.45308 1.46128 1.46445 1.47962 1.48285 1.49840 1.50924 1.52501 1.53700 1.54175 1.55889 1.56604 1.57091 1.57515 1.58860 1.58982 1.59667 1.60645 1.61156 1.62303 1.62587 1.63907 1.64191 1.65815 1.66641 1.66724 1.67308 1.68125 1.69603 1.69790 1.71104 1.71499 1.72091 1.72729 1.73626 1.74436 1.75020 1.76383 1.78418 1.79523 1.79905 1.80266 1.81775 1.83629 1.85187 1.86440 1.88537 1.89978 1.90395 1.92256 1.92998 1.96591 1.98479 1.99199 2.00772 2.01469 2.02490 2.03004 2.05023 2.08535 2.09394 2.10259 2.11302 2.12997 2.13727 2.14835 2.16253 2.17515 2.19095 2.19929 2.20580 2.21572 2.25657 2.28869 2.33656 2.34551 2.38116 2.42635 2.43414 2.43932 2.47086 2.48521 2.48848 2.49817 2.50330 2.51406 2.52295 2.52917 2.53708 2.55518 2.56197 2.57837 2.57980 2.58765 2.58900 2.59784 2.61324 2.62458 2.63171 2.63991 2.65390 2.67471 2.69289 2.69674 2.73499 2.74493 2.75946 2.77003 2.79271 2.79615 2.81405 2.83125 2.84639 2.86087 2.87719 2.88555 2.89414 2.90505 2.93509 2.93628 2.94891 2.95645 2.96334 2.97875 3.01020 3.03587 3.04255 3.06650 3.07976 3.09040 3.10000 3.11554 3.13509 3.14039 3.19445 3.21340 3.23843 3.32962 3.35295 3.38704 3.42118 3.42600 3.57922 3.59858 3.64770 3.74265 3.76762 3.78091 3.78550 3.79818 3.80281 3.80582 3.81367 3.82173 3.85312 3.91191 3.97072 3.98443 4.02215 4.10423 4.11969 4.21663 4.88150 4.96802 4.98472 4.99723 5.04886 5.06410 5.10246 5.13611 5.17742 5.25101 5.36393 5.43467 5.46839 5.77847 7.28808 7.94132 7.98996 13.95333 13.97927 14.06366 17.33394 17.36784 17.45472 17.46348 17.49203 17.52656 23.80072 23.83800 23.86145 23.87972 23.90433 23.90950 23.94613 23.96284 35.62198 49.87394 49.89520 49.92645 50.03112 163.40182 189.12918 189.17343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.091815 0.116095 0.131949 -0.125564 -0.173872 -0.487010 -0.472042 -0.290472 0.226011 -0.451346 -0.533202 -0.641219 -0.163974 -0.287245 -0.430653 -0.282525 0.223406 0.226455 0.224966 0.237446 0.230563 0.169940 0.189600 0.171956 0.424586 0.162843 0.173509 0.171280 0.195900 0.194789 0.193394 0.194736 0.189434 0.198453 -0.00000 -3.04539807e+00 3.20683699e-01 3.80393264e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7406 0.8151 0.0967 7.7840 -143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684 -19.8286 8.5378 11.2908 -17.9963 6.3637 -0.5684 -204.9926 25.4064 -7.2772 -34.5391 4.3571 65.8190 -21.1611 13.1334 -5.3004 -2.8389 -5061.0760 -1702.7988 -777.6789 -342.4833 -25.7965 -17.1394 -0.5656 3.1562 -17.1819 -1211.7364 -878.1224 -413.5759 52.8723 5.3748 -40.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1809.5068984 4.949E-9 1.31E-5 -12.5210938,4.3615866,8.1595072,-15.5576887,-1.1119071,1.0757868 C01 [X(C8H18N1O4P1S2)] -2.9675834 -0.109917 0.7483991 -0.000003156 -0.000006529 0.000005964 -0.000000349 0.000009270 0.000011640 0.000042491 0.000014573 -0.000032489 -0.000019275 -0.000016090 0.000007491 -0.000012835 0.000015576 -0.000000657 -0.000011001 -0.000004882 -0.000005677 0.000042900 -0.000000518 0.000023933 -0.000052387 0.000020892 0.000025813 -0.000006003 -0.000050028 -0.000023421 0.000000436 0.000014483 -0.000007362 0.000001446 -0.000004393 -0.000003622 -0.000001064 -0.000004271 0.000012286 0.000031108 -0.000003498 0.000002787 0.000002828 -0.000013781 -0.000016350 -0.000006020 0.000017339 0.000010426 0.000008413 0.000004773 0.000006325 0.000000639 -0.000001717 -0.000000652 -0.000001791 0.000001047 -0.000002280 -0.000002448 0.000002874 0.000001228 -0.000001903 -0.000002333 0.000000519 -0.000005808 -0.000003990 0.000001162 -0.000003247 -0.000007890 -0.000000172 0.000000422 -0.000006097 -0.000001456 0.000000641 -0.000004525 0.000002108 -0.000017662 0.000001856 -0.000011094 -0.000000315 0.000001475 0.000000243 0.000006917 0.000001717 -0.000003072 0.000003382 -0.000001852 0.000004332 -0.000000614 0.000003834 -0.000000765 0.000000065 0.000009049 0.000001008 -0.000003639 0.000006746 0.000000788 0.000005112 0.000001649 -0.000002717 0.000002853 0.000004731 -0.000002882 -0.000000135 0.000000511 -0.000003385 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4461,-.622,-1.7755;-1.9217,-1.5143,-1.1549;-2.0733,-.3891,.6147;-3.2339,-1.1561,1.3963;-2.8005,1.0031,.268;3.6853,1.825,.2014;-.7735,-.2241,1.3364;1.6177,1.4142,1.0331;2.8347,-.4365,.0347;.6185,-.4396,-1.7668;-.0734,-1.696,-1.2568;4.2238,-1.0104,.3007;2.7556,1.038,.4266;1.3868,2.7913,1.4435;-3.8281,-.5985,2.6079;-2.0781,2.0693,-.4033;2.0867,-1.0077,.5859;.3369,-.2362,-2.8018;.3588,.4372,-1.1742;.2823,-1.9985,-.2742;.0676,-2.5296,-1.9465;4.2511,-2.0748,.0586;4.9863,-.4938,-.2861;4.4746,-.8895,1.3586;.8639,.743,1.1634;.4502,2.835,1.9985;1.3247,3.4593,.579;2.1963,3.1424,2.0878;-3.0494,-.3528,3.3322;-4.4162,.2852,2.3573;-4.4718,-1.3817,3.0028;-1.7688,1.7464,-1.4;-2.7807,2.8963,-.4863;-1.2126,2.372,.1869; Gaussian 16 GINC-HAMILTON14 APULGAR Optimization Vamidothion CONF308 octanol EM64L-G16RevC.01 96 C1[X(C8H18NO4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4461,-.622,-1.7755;-1.9217,-1.5143,-1.1549;-2.0733,-.3891,.6147;-3.2339,-1.1561,1.3963;-2.8005,1.0031,.268;3.6853,1.825,.2014;-.7735,-.2241,1.3364;1.6177,1.4142,1.0331;2.8347,-.4365,.0347;.6185,-.4396,-1.7668;-.0734,-1.696,-1.2568;4.2238,-1.0104,.3007;2.7556,1.038,.4266;1.3868,2.7913,1.4435;-3.8281,-.5985,2.6079;-2.0781,2.0693,-.4033;2.0867,-1.0077,.5859;.3369,-.2362,-2.8018;.3588,.4372,-1.1742;.2823,-1.9985,-.2742;.0676,-2.5296,-1.9465;4.2511,-2.0748,.0586;4.9863,-.4938,-.2861;4.4746,-.8895,1.3586;.8639,.743,1.1634;.4502,2.835,1.9985;1.3247,3.4593,.579;2.1963,3.1424,2.0878;-3.0494,-.3528,3.3322;-4.4162,.2852,2.3573;-4.4718,-1.3817,3.0028;-1.7688,1.7464,-1.4;-2.7807,2.8963,-.4863;-1.2126,2.372,.1869; Optimization Vamidothion CONF308 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Vamidothion/gaussian/octanol/CONF308/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 10 3 11 4 5 7 15 16 13 13 14 25 12 13 17 11 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 1.8607 1.8367 2.1024 1.86 1.5957 1.6085 1.4958 1.4602 1.4523 1.2388 1.3432 1.4554 1.0177 1.5263 1.5277 1.0908 1.5224 1.0917 1.0897 1.0878 1.0911 1.0919 1.0921 1.0939 1.0896 1.0942 1.0926 1.0915 1.0906 1.088 1.0924 1.0883 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 3 2 2 2 4 4 5 3 3 13 13 14 1 1 1 12 12 13 1 1 1 11 11 18 2 2 2 10 10 20 9 9 9 22 22 23 6 6 8 8 8 8 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 1 2 3 3 3 3 3 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 9 9 9 11 11 11 3 3 3 2 5 7 2 4 7 3 3 3 3 3 3 14 14 25 25 13 13 13 25 25 25 1 1 1 13 13 13 17 17 17 1 1 12 12 17 17 1 1 1 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 3 3 3 11 11 11 4 4 4 5 5 5 15 15 15 16 16 16 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 13 17 11 18 19 4 5 7 10 20 21 15 15 15 16 16 16 29 30 31 32 33 34 6 9 6 9 26 27 28 26 27 28 22 23 24 22 23 24 22 23 24 6 8 6 8 6 8 2 20 21 2 20 21 2 20 21 161.2995 -76.6537 42.5762 -75.9791 163.4262 48.0628 -133.8104 120.061 -7.3478 -77.716 47.1078 161.8993 -170.3686 -58.705 65.0988 -76.3718 176.9046 51.0771 -53.084 69.2295 -171.8946 63.2344 -178.2007 -59.1827 1.4107 -178.8917 177.4487 -2.8537 -174.3357 65.416 -54.9168 9.5512 -110.6971 128.9701 -61.6756 59.5411 178.8466 177.4128 -61.3704 57.9351 55.4049 176.6217 -64.0729 -80.4014 99.8982 40.056 -139.6444 162.0238 -17.6766 177.1223 55.0306 -66.7921 -65.2606 172.6477 50.825 54.9495 -67.1421 171.0351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00134 0.00220 0.00305 0.00352 0.00386 0.00622 0.00646 0.00921 0.01107 0.01380 0.01756 0.03344 0.03803 0.03982 0.04117 0.04481 0.04521 0.04571 0.04963 0.05124 0.05627 0.05999 0.06056 0.07494 0.08334 0.08358 0.08359 0.08401 0.08980 0.09276 0.10442 0.11197 0.11535 0.11784 0.12305 0.12387 0.12600 0.12921 0.13031 0.13484 0.13841 0.14017 0.14388 0.14669 0.15913 0.16315 0.16383 0.16916 0.17019 0.17490 0.17605 0.18288 0.18563 0.18587 0.18675 0.18837 0.19093 0.19618 0.21726 0.21967 0.22701 0.24189 0.27774 0.28634 0.30522 0.30682 0.31740 0.32223 0.32840 0.33346 0.33414 0.33676 0.33723 0.33785 0.33884 0.33929 0.34063 0.34370 0.34443 0.34469 0.34605 0.34784 0.34890 0.35397 0.35535 0.36132 0.36938 0.37677 0.40318 0.42757 0.47329 0.54861 0.57811 0.73479 1.60488 Angle between quadratic step and forces= 82.75 degrees. 1 2 3 0.00175465 0.00000117 0.00000000 0.00000078 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.51612 3.47088 3.97305 3.51492 3.01536 3.03967 2.82668 2.75932 2.74453 2.34099 2.53819 2.75031 1.92319 2.88433 2.88690 2.06129 2.87685 2.06302 2.05920 2.05573 2.06185 2.06348 2.06377 2.06711 2.05896 2.06778 2.06477 2.06262 2.06100 2.05602 2.06433 2.05661 2.06065 1.76540 1.74165 1.77976 1.89058 1.98505 1.76477 2.03610 1.98383 2.11630 2.10615 2.12562 2.09499 2.06058 1.89885 1.91237 1.87147 1.94482 1.91677 1.91798 1.95182 1.84495 1.89609 1.93279 1.95363 1.87991 1.97071 1.87824 1.81080 1.96439 1.93905 1.89259 1.92903 1.94321 1.91311 1.90130 1.89275 1.88318 2.14116 2.12659 2.01542 1.89441 1.94332 1.93126 1.90615 1.90034 1.88786 1.92443 1.91584 1.84113 1.93348 1.92111 1.92583 1.92363 1.84633 1.92672 1.91533 1.92956 1.92062 2.81521 -1.33786 0.74309 -1.32608 2.85232 0.83885 -2.33543 2.09546 -0.12824 -1.35640 0.82219 2.82568 -2.97349 -1.02460 1.13619 -1.33294 3.08757 0.89146 -0.92649 1.20828 -3.00013 1.10365 -3.11019 -1.03293 0.02462 -3.12225 3.09706 -0.04981 -3.04273 1.14172 -0.95848 0.16670 -1.93203 2.25095 -1.07644 1.03919 3.12146 3.09644 -1.07112 1.01116 0.96700 3.08263 -1.11828 -1.40327 1.74355 0.69911 -2.43725 2.82785 -0.30851 3.09137 0.96047 -1.16574 -1.13901 3.01327 0.88706 0.95905 -1.17185 2.98513 -0.00002 -0.00006 0.00001 -0.00005 0.00003 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00037 -0.00023 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00006 -0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00003 -0.00002 -0.00000 -0.00009 -0.00001 0.00007 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00009 0.00003 0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00001 -0.00001 0.00002 -0.00000 -0.00012 -0.00005 -0.00007 -0.00005 0.00002 -0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00008 -0.00001 0.00012 0.00004 0.00006 0.00005 -0.00001 -0.00000 0.00007 -0.00004 0.00007 0.00001 0.00014 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00021 0.00002 0.00003 -0.00009 0.00009 -0.00009 -0.00014 0.00017 -0.00007 0.00014 -0.00010 0.00002 0.00010 0.00013 -0.00006 0.00003 -0.00009 0.00001 -0.00001 -0.00018 0.00016 -0.00004 0.00006 0.00002 0.00000 0.00004 -0.00007 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00005 -0.00006 0.00012 0.00001 0.00001 0.00007 -0.00000 -0.00008 -0.00001 -0.00007 0.00006 -0.00003 0.00003 0.00002 -0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 -0.00014 -0.00017 -0.00015 -0.00021 -0.00028 0.00009 0.00021 -0.00001 0.00011 0.00009 0.00003 -0.00016 -0.00028 -0.00021 0.00094 0.00096 0.00111 -0.00155 -0.00152 -0.00152 -0.00141 -0.00141 -0.00141 -0.00029 -0.00018 0.00011 0.00022 -0.00094 -0.00095 -0.00099 -0.00133 -0.00134 -0.00138 -0.00003 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00008 0.00007 0.00006 0.00030 0.00018 0.00036 0.00025 0.00030 0.00019 -0.00114 -0.00108 -0.00106 -0.00102 -0.00096 -0.00095 -0.00097 -0.00091 -0.00089 -0.00003 -0.00002 -0.00008 -0.00001 0.00012 0.00004 0.00006 0.00005 -0.00001 -0.00000 0.00007 -0.00004 0.00007 0.00001 0.00014 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00021 0.00002 0.00003 -0.00009 0.00009 -0.00009 -0.00014 0.00017 -0.00007 0.00014 -0.00010 0.00002 0.00010 0.00013 -0.00006 0.00003 -0.00009 0.00001 -0.00001 -0.00018 0.00016 -0.00004 0.00006 0.00002 0.00000 0.00004 -0.00007 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00005 -0.00006 0.00012 0.00001 0.00001 0.00007 -0.00000 -0.00008 -0.00001 -0.00007 0.00006 -0.00003 0.00003 0.00002 -0.00001 0.00005 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00008 -0.00014 -0.00017 -0.00015 -0.00021 -0.00028 0.00009 0.00021 -0.00001 0.00011 0.00009 0.00003 -0.00016 -0.00028 -0.00021 0.00094 0.00096 0.00111 -0.00155 -0.00152 -0.00152 -0.00141 -0.00141 -0.00141 -0.00029 -0.00018 0.00011 0.00022 -0.00094 -0.00095 -0.00099 -0.00133 -0.00134 -0.00138 -0.00003 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00008 0.00007 0.00006 0.00030 0.00018 0.00036 0.00025 0.00030 0.00019 -0.00114 -0.00108 -0.00106 -0.00102 -0.00096 -0.00095 -0.00097 -0.00091 -0.00089 3.51609 3.47086 3.97297 3.51491 3.01548 3.03971 2.82673 2.75938 2.74453 2.34099 2.53825 2.75027 1.92326 2.88434 2.88704 2.06126 2.87689 2.06302 2.05920 2.05573 2.06185 2.06348 2.06378 2.06712 2.05898 2.06778 2.06480 2.06262 2.06100 2.05602 2.06433 2.05661 2.06061 1.76520 1.74167 1.77979 1.89050 1.98514 1.76468 2.03596 1.98399 2.11623 2.10629 2.12552 2.09501 2.06068 1.89898 1.91231 1.87150 1.94473 1.91678 1.91797 1.95164 1.84511 1.89605 1.93285 1.95365 1.87991 1.97075 1.87817 1.81082 1.96439 1.93908 1.89255 1.92904 1.94319 1.91311 1.90130 1.89276 1.88317 2.14111 2.12652 2.01554 1.89442 1.94333 1.93132 1.90615 1.90026 1.88785 1.92436 1.91590 1.84110 1.93351 1.92113 1.92581 1.92368 1.84633 1.92670 1.91531 1.92955 1.92062 2.81513 -1.33800 0.74292 -1.32623 2.85211 0.83858 -2.33534 2.09567 -0.12825 -1.35629 0.82228 2.82571 -2.97366 -1.02487 1.13597 -1.33200 3.08853 0.89257 -0.92804 1.20676 -3.00165 1.10224 -3.11160 -1.03435 0.02433 -3.12243 3.09717 -0.04958 -3.04367 1.14077 -0.95947 0.16537 -1.93337 2.24957 -1.07648 1.03914 3.12140 3.09645 -1.07111 1.01115 0.96708 3.08270 -1.11822 -1.40297 1.74374 0.69947 -2.43701 2.82815 -0.30833 3.09023 0.95938 -1.16681 -1.14004 3.01231 0.88612 0.95808 -1.17276 2.98424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000373 0.000044 0.007018 0.001755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007475e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 76 76 1677.9883696588 34 34 34 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 -0.0404291173 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.501040 0.000000 5.117787 2.102446 0.000000 6.527419 2.891070 1.595659 0.000000 5.860335 3.022234 1.608526 2.474466 0.000000 3.381017 6.665547 6.183422 7.628243 6.538075 0.000000 4.495326 3.031400 1.495813 2.631634 2.599293 5.036717 0.000000 3.566556 5.088341 4.129239 5.502406 4.502831 2.266161 2.914482 0.000000 1.860651 5.020042 4.942396 6.260981 5.820911 2.421870 3.841769 2.429608 0.000000 1.836711 2.825278 3.594414 5.035804 4.232197 4.290448 3.407975 3.503556 2.856093 0.000000 2.787601 1.860018 3.034755 4.161546 4.128825 5.352780 3.062878 4.216310 3.422254 1.522363 0.000000 2.760757 6.335643 6.335421 7.539102 7.307272 2.887754 5.163712 3.634081 1.526321 4.195124 4.621922 0.000000 2.774915 5.558055 5.038795 6.451926 5.558445 1.238798 3.856806 1.343151 1.527683 3.400202 4.279205 2.523358 0.000000 4.809793 6.019617 4.772220 6.077413 4.702447 2.785660 3.710975 1.455403 3.807881 4.618994 5.436899 4.879295 2.445780 0.000000 7.653737 4.316389 2.663833 1.460171 3.015936 8.253230 3.329740 6.015617 7.144302 6.239831 5.498880 8.386024 7.126021 6.327825 0.000000 5.440062 3.664868 2.660862 3.870084 1.452345 5.800257 3.160446 4.018945 5.532356 3.927523 4.350279 7.049425 5.011667 3.992168 4.387081 0.000000 2.419504 4.399333 4.205771 5.383931 5.294240 3.275334 3.059072 2.507114 1.090786 2.830846 2.921502 2.156074 2.158151 3.957027 6.264203 5.271813 0.000000 2.377191 3.073613 4.183852 5.587505 4.561009 4.947750 4.284620 4.367070 3.784850 1.091703 2.164842 5.033237 4.230386 5.318895 6.836871 4.111013 3.890180 0.000000 2.416648 3.001573 3.130171 4.696096 3.518731 3.858019 2.832456 2.722486 2.890522 1.089681 2.178155 4.382858 2.944151 3.667550 5.736452 3.032585 2.858568 1.761534 0.000000 2.971661 2.422338 2.988143 3.982901 4.336752 5.140662 2.618668 3.890945 3.008420 2.184316 1.087843 4.103977 3.978515 5.207037 5.211715 4.704830 2.230996 3.081775 2.597826 0.000000 3.053815 2.369586 3.965427 4.894907 5.060622 6.055107 4.098810 5.180243 3.995447 2.168863 1.091084 4.963112 5.058106 6.445506 6.296667 5.304279 3.578540 2.462446 3.079482 1.767665 0.000000 2.955103 6.315893 6.568720 7.658824 7.696904 3.943190 5.504932 4.478534 2.165809 4.382016 4.535984 1.091944 3.472941 5.813881 8.599492 7.579300 2.470094 5.184938 4.793758 3.983468 4.661464 0.000000 2.947441 7.036860 7.117585 8.416665 7.948737 2.703112 5.990058 4.089985 2.176097 4.612327 5.290433 1.092099 2.798292 5.171061 9.277910 7.515944 3.071226 5.292696 4.803081 4.938864 5.576352 1.777362 0.000000 3.742812 6.900756 6.608912 7.713111 7.595924 3.054580 5.290125 3.684349 2.155702 4.983991 5.307996 1.093870 2.745689 4.805226 8.401142 7.402465 2.512584 5.903925 5.011489 4.633710 5.747630 1.773353 1.767343 0.000000 3.605998 4.269602 3.195288 4.522469 3.781211 3.171201 1.909573 1.017706 2.559154 3.169387 3.561554 3.886801 2.051371 2.132490 5.089304 3.587379 2.212145 4.118187 2.411047 3.149773 4.584275 4.542385 4.541435 3.967342 0.000000 5.493363 5.872497 4.321809 5.464837 4.113124 3.836117 3.360713 2.076978 4.499487 4.992905 5.603702 5.648866 3.318877 1.089553 5.519430 3.570332 4.409116 5.699838 3.977937 5.343872 6.669992 6.505100 6.072608 5.520621 2.290250 0.000000 4.843396 6.187290 5.134006 6.538399 4.811148 2.895972 4.306278 2.115365 4.213569 4.604743 5.648271 5.334897 2.816711 1.094221 6.865333 3.804763 4.531614 5.105216 3.624952 5.621680 6.620152 6.281858 5.457425 5.426076 2.816452 1.780216 0.000000 5.399780 7.011287 5.733351 6.960074 5.732106 2.740658 4.551720 2.105657 4.175069 5.493506 6.304643 4.954772 2.738794 1.092630 7.110428 5.062439 4.414893 6.227448 4.619045 5.972615 7.278672 5.963109 5.161496 4.688101 2.896038 1.775237 1.771068 0.000000 7.507452 4.770208 2.887772 2.104121 3.360038 7.739625 3.029789 5.494589 6.745699 6.281856 5.632038 7.907092 6.638874 5.756112 1.091494 4.556763 5.860953 7.007641 5.705104 5.178362 6.505339 8.184085 8.813917 7.797018 4.606398 4.918190 6.422229 6.425178 0.000000 8.061857 4.668586 2.996770 2.097349 2.736950 8.523701 3.817150 6.279829 7.647965 6.548415 5.987176 8.975363 7.465119 6.386716 1.090634 4.033662 6.862690 7.034183 5.940970 5.849442 6.822752 9.272265 9.798016 9.023437 5.432726 5.505648 6.796668 7.208444 1.795975 0.000000 8.441944 4.879226 3.527209 2.040675 3.994924 9.201591 4.218298 6.984187 7.942850 7.039047 6.130954 9.113303 8.045246 7.359910 1.087998 5.407440 6.999623 7.624238 6.640072 5.806970 6.813192 9.232401 10.052906 9.109480 6.030547 6.558609 7.931515 8.109764 1.786117 1.788351 0.000000 4.849306 3.273446 2.951637 4.288369 2.097406 5.684963 3.515908 4.183227 5.293028 3.257670 3.839959 6.812057 4.930355 4.374357 5.079564 1.092394 5.137492 3.214008 2.508332 4.415764 4.685645 7.277954 7.203562 7.316959 3.809100 4.202238 4.052227 5.462260 5.332963 4.822950 6.039503 0.000000 6.431100 4.542901 3.536505 4.491324 2.038081 6.590145 4.133800 4.883792 6.550700 4.931742 5.386310 8.058804 5.910717 4.593769 4.783809 1.088309 6.331039 4.989298 4.046789 5.778078 6.299610 8.628697 8.476954 8.388953 4.543290 4.076333 4.278517 5.608694 5.021003 4.192761 5.773679 1.783491 0.000000 5.118641 4.172087 2.923647 4.242170 2.098115 4.928405 2.873015 3.105531 4.928649 3.882631 4.464383 6.403738 4.193239 2.917458 4.639600 1.090451 4.739922 4.258612 2.839931 4.642080 5.496896 7.045724 6.845638 6.659887 2.814113 2.502233 2.788142 3.978433 4.548831 4.396435 5.713329 1.794131 1.785207 0.000000 C8H18NO4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6257,-1.591,-.5331;-1.8553,-1.989,-.387;-2.1805,-.0033,.2226;-3.5342,-.1309,1.0576;-2.6807,.8414,-1.0517;3.7727,1.5816,-.3086;-1.0121,.6091,.9277;1.5614,1.7417,.1605;2.7193,-.2963,.8;.8545,-1.4849,-1.0075;-.0479,-2.1529,.0205;3.9713,-.5425,1.6376;2.7373,1.0926,.1641;1.417,3.0634,-.4315;-4.2606,1.0528,1.5086;-1.742,1.2608,-2.0774;1.8302,-.4083,1.422;.7769,-1.9865,-1.9741;.596,-.4369,-1.1563;.1003,-1.7596,1.0239;.1156,-3.2314,.045;3.922,-1.5201,2.1215;4.8745,-.4951,1.0255;4.0505,.2243,2.4137;.7272,1.2865,.5248;.4103,3.4265,-.2269;1.5765,3.0346,-1.5136;2.139,3.7603,.0009;-3.5941,1.7177,2.0608;-4.6968,1.5668,.6513;-5.0442,.6802,2.165;-1.3053,.3885,-2.569;-2.3249,1.8341,-2.7957;-.9613,1.8873,-1.6448; 0.5789680 0.2392537 0.2032228 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= 484 RedAO= T EigKep= 1.35D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 498 497 497 498 498 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1809.50689836972 -1809.50689837 1 1.805060424452e+03 -7.632201109184e+03 2.339682786281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246215125 LenY= 4245964625 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 10511 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.10D-14 1.00D-09 XBig12= 1.68D+02 3.29D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.10D-14 1.00D-09 XBig12= 2.96D+01 1.03D+00. 102 vectors produced by pass 2 Test12= 3.10D-14 1.00D-09 XBig12= 2.70D-01 6.11D-02. 102 vectors produced by pass 3 Test12= 3.10D-14 1.00D-09 XBig12= 1.08D-03 2.63D-03. 102 vectors produced by pass 4 Test12= 3.10D-14 1.00D-09 XBig12= 3.36D-06 1.27D-04. 88 vectors produced by pass 5 Test12= 3.10D-14 1.00D-09 XBig12= 4.87D-09 6.36D-06. 24 vectors produced by pass 6 Test12= 3.10D-14 1.00D-09 XBig12= 6.24D-12 3.30D-07. 3 vectors produced by pass 7 Test12= 3.10D-14 1.00D-09 XBig12= 7.24D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 625 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.434 -7.828 241.961 1.844 3.765 206.030 289.580 -4.038 261.704 1.672 10.038 229.557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35749S 2024-01-15T16:49:09.000 -88.86830 -88.84677 -77.20139 -19.16973 -19.16838 -19.11145 -19.09228 -14.33613 -10.27376 -10.22935 -10.22892 -10.21585 -10.21226 -10.20567 -10.19408 -10.16350 -7.95502 -7.93267 -6.68306 -5.91864 -5.91506 -5.90909 -5.89658 -5.89306 -5.88630 -4.84541 -4.84466 -4.84367 -1.09914 -1.04903 -1.04011 -0.99477 -0.92275 -0.83518 -0.80391 -0.75943 -0.73081 -0.71169 -0.70876 -0.67356 -0.63023 -0.60303 -0.58056 -0.57513 -0.52942 -0.51244 -0.50073 -0.49029 -0.48144 -0.47787 -0.46599 -0.46140 -0.45075 -0.44980 -0.44157 -0.43061 -0.42315 -0.41090 -0.40236 -0.39277 -0.38728 -0.38127 -0.37212 -0.36980 -0.36694 -0.36356 -0.34454 -0.33940 -0.32971 -0.31660 -0.31507 -0.31211 -0.27262 -0.26902 -0.26343 -0.23336 -0.01910 -0.01006 -0.00383 0.00548 0.01171 0.01620 0.02103 0.02731 0.03354 0.03673 0.04186 0.04289 0.04686 0.04964 0.05092 0.05779 0.05914 0.06594 0.06657 0.07207 0.07379 0.07742 0.08530 0.08774 0.09092 0.09243 0.09847 0.10036 0.10652 0.10715 0.11443 0.11879 0.12082 0.12237 0.12492 0.13114 0.13276 0.13326 0.14078 0.14435 0.14692 0.15295 0.15805 0.15947 0.16329 0.16795 0.17247 0.17497 0.17802 0.18006 0.18646 0.19134 0.19388 0.19999 0.20095 0.20599 0.20847 0.21223 0.21236 0.21829 0.22227 0.22582 0.23035 0.23528 0.23645 0.24210 0.24594 0.25490 0.25752 0.26035 0.26317 0.26598 0.27894 0.28026 0.28284 0.28786 0.29359 0.29586 0.30184 0.30566 0.30823 0.31316 0.32098 0.32194 0.32799 0.33212 0.33392 0.34120 0.34429 0.34731 0.35212 0.35847 0.36037 0.36522 0.36773 0.37146 0.38229 0.38520 0.38940 0.40476 0.40739 0.41608 0.42077 0.42362 0.43185 0.43938 0.44740 0.45184 0.45998 0.47023 0.47497 0.48641 0.49008 0.49749 0.51898 0.53270 0.53327 0.54381 0.55479 0.55646 0.57158 0.58077 0.58619 0.59561 0.60706 0.61815 0.62552 0.62660 0.63239 0.64639 0.65223 0.65590 0.66424 0.67353 0.67800 0.68560 0.69198 0.69789 0.70016 0.70261 0.71310 0.71678 0.72311 0.72861 0.73904 0.75044 0.75890 0.76567 0.77246 0.78527 0.80266 0.81780 0.81952 0.82910 0.83290 0.84239 0.85764 0.86566 0.87017 0.88504 0.89852 0.91470 0.91878 0.92826 0.93951 0.94120 0.97394 0.97581 0.98580 0.99725 1.01564 1.02949 1.03552 1.04452 1.05977 1.06496 1.08109 1.08301 1.09280 1.11211 1.13097 1.13129 1.13665 1.15078 1.16069 1.16748 1.18636 1.19146 1.19979 1.20580 1.21626 1.22832 1.24205 1.24974 1.25472 1.26541 1.28422 1.30638 1.32554 1.35047 1.35991 1.38074 1.40352 1.42075 1.45308 1.46128 1.46445 1.47962 1.48285 1.49840 1.50924 1.52501 1.53700 1.54175 1.55889 1.56604 1.57091 1.57515 1.58860 1.58982 1.59667 1.60645 1.61156 1.62303 1.62587 1.63907 1.64191 1.65815 1.66641 1.66724 1.67308 1.68125 1.69603 1.69790 1.71104 1.71499 1.72091 1.72729 1.73626 1.74436 1.75020 1.76383 1.78418 1.79523 1.79905 1.80266 1.81775 1.83629 1.85187 1.86440 1.88537 1.89978 1.90395 1.92256 1.92998 1.96591 1.98479 1.99199 2.00772 2.01469 2.02490 2.03004 2.05023 2.08535 2.09394 2.10259 2.11302 2.12997 2.13727 2.14835 2.16253 2.17515 2.19095 2.19929 2.20580 2.21572 2.25657 2.28869 2.33656 2.34551 2.38116 2.42635 2.43414 2.43932 2.47086 2.48521 2.48848 2.49817 2.50330 2.51406 2.52295 2.52917 2.53708 2.55518 2.56197 2.57837 2.57980 2.58765 2.58900 2.59784 2.61324 2.62458 2.63171 2.63991 2.65390 2.67471 2.69289 2.69674 2.73499 2.74493 2.75946 2.77003 2.79271 2.79615 2.81405 2.83125 2.84639 2.86087 2.87719 2.88555 2.89414 2.90505 2.93509 2.93628 2.94891 2.95645 2.96334 2.97875 3.01020 3.03587 3.04255 3.06650 3.07976 3.09040 3.10000 3.11554 3.13509 3.14039 3.19445 3.21340 3.23843 3.32962 3.35295 3.38704 3.42118 3.42600 3.57922 3.59858 3.64770 3.74265 3.76762 3.78091 3.78550 3.79818 3.80281 3.80582 3.81367 3.82173 3.85312 3.91191 3.97072 3.98443 4.02215 4.10423 4.11969 4.21663 4.88150 4.96802 4.98472 4.99723 5.04886 5.06410 5.10246 5.13611 5.17742 5.25101 5.36393 5.43467 5.46839 5.77847 7.28808 7.94132 7.98996 13.95333 13.97927 14.06366 17.33394 17.36784 17.45472 17.46348 17.49203 17.52656 23.80072 23.83800 23.86145 23.87972 23.90433 23.90950 23.94613 23.96284 35.62198 49.87394 49.89520 49.92645 50.03112 163.40182 189.12918 189.17343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.091815 0.116095 0.131950 -0.125565 -0.173872 -0.487010 -0.472042 -0.290472 0.226011 -0.451347 -0.533202 -0.641219 -0.163974 -0.287245 -0.430653 -0.282525 0.223406 0.226455 0.224966 0.237446 0.230563 0.169940 0.189600 0.171956 0.424586 0.162843 0.173509 0.171280 0.195900 0.194789 0.193394 0.194736 0.189434 0.198453 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O O O N C C C C C C C C 0.091815 0.116095 0.131950 -0.125565 -0.173872 -0.487010 -0.472042 0.134114 0.449417 0.000074 -0.065193 -0.109723 -0.163974 0.220386 0.153430 0.300099 0.00000 -3.04539757e+00 3.20683718e-01 3.80394443e-02 2.72433854e+02 -7.82800289e+00 2.41961282e+02 1.84397903e+00 3.76465923e+00 2.06030028e+02 -10.0447 0.0023 0.0024 0.0029 11.9012 15.0853 35.9282 53.6193 59.4233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6967 53.3419 59.3260 65.0517 78.9259 85.7822 104.8887 110.2387 118.5571 130.6105 131.8691 155.3990 164.3262 195.2162 206.5422 218.1838 224.3880 237.1221 244.9536 260.6314 282.8228 292.7498 295.2485 329.8318 368.4646 374.2441 407.0964 453.4598 462.5923 570.7644 629.2169 664.6051 686.7860 713.7140 717.9830 743.9304 765.3114 791.5205 797.2781 883.2997 975.0494 999.0050 1002.3090 1030.0420 1036.7892 1041.2827 1095.5202 1124.3042 1147.1149 1165.7445 1166.3599 1177.3023 1187.2350 1189.6085 1190.7109 1196.4053 1244.7111 1273.9724 1284.3766 1326.6830 1343.7888 1380.2288 1415.1819 1451.8025 1456.6725 1469.4126 1470.6409 1472.7207 1473.9174 1480.0312 1481.0280 1481.2083 1481.6939 1482.9856 1489.0990 1496.6644 1581.3332 1656.2726 3029.5971 3035.2450 3046.8578 3050.2093 3076.5538 3086.1544 3087.1368 3088.9384 3101.5674 3117.3362 3131.1710 3132.6795 3134.6794 3135.7563 3155.9146 3157.5197 3160.2185 3460.9238 3.9871 5.3885 2.7575 4.7283 1.9450 2.1264 3.1759 3.2166 2.2785 2.3591 1.4316 3.7393 1.4129 3.6526 3.0988 3.8504 4.2767 4.4211 2.0456 1.5559 3.2082 3.8595 5.1231 5.0565 6.7148 11.3866 9.7988 4.7656 7.6311 12.7592 3.3466 6.9827 3.5727 1.3650 2.3510 7.3005 1.6375 8.2255 3.4323 2.7484 1.5654 2.2133 10.7453 9.2858 4.4240 2.3229 1.5525 2.4275 1.3021 1.2797 1.2837 3.1338 1.3824 1.2564 1.3284 1.9271 1.3645 1.2030 1.4674 1.1070 1.2127 1.7030 1.2185 1.2036 1.0958 1.1298 1.1229 1.0897 1.0395 1.0534 1.0384 1.0455 1.0456 1.0450 1.0467 1.0654 1.8291 5.9864 1.0372 1.0356 1.0318 1.0289 1.0615 1.1021 1.0660 1.0840 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1809.5068984 3.165E-9 1.311E-5 0.2727414 0.2937281 -1809.2131703 -1809.2122261 -1809.2845418 -12.5210853,4.3615857,8.1594996,-15.5576867,-1.1119123,1.0757874 C01 [X(C8H18N1O4P1S2)] -2.9675829 -0.109917 0.7483991 -0.3515221 -0.0879577 -0.0271721 -0.1275984 -0.3290472 0.0065594 -0.0607917 -0.0334919 -0.1355219 -0.5940166 -0.0324811 0.1429419 0.1048578 -0.4433932 -0.1834023 0.3012428 -0.20089 -0.5632176 2.9799928 -0.330156 -0.4174039 -0.0861366 2.8512878 -0.0361594 -0.6362281 0.2810862 3.059949 -1.585131 -0.1193998 0.9126249 -0.1277234 -0.8465189 0.0426206 0.9500504 -0.0143398 -1.7238282 -0.9687938 0.2009223 0.1298074 0.1608767 -1.9847207 0.3442613 0.1438383 0.3560779 -0.9642027 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0.000004731 -0.000002884 -0.000000132 0.000000513 -0.000003385 269.1936609999999 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C1[X(C8H18NO4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 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oldchk=/home/apulgar/almacen/pesticidas/G1/Vamidothion/gaussian/octanol/CONF308 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Vamidothion CONF308 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 76 76 1677.9883696588 34 34 34 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 -0.0404291173 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.501040 0.000000 5.117787 2.102446 0.000000 6.527419 2.891070 1.595659 0.000000 5.860335 3.022234 1.608526 2.474466 0.000000 3.381017 6.665547 6.183422 7.628243 6.538075 0.000000 4.495326 3.031400 1.495813 2.631634 2.599293 5.036717 0.000000 3.566556 5.088341 4.129239 5.502406 4.502831 2.266161 2.914482 0.000000 1.860651 5.020042 4.942396 6.260981 5.820911 2.421870 3.841769 2.429608 0.000000 1.836711 2.825278 3.594414 5.035804 4.232197 4.290448 3.407975 3.503556 2.856093 0.000000 2.787601 1.860018 3.034755 4.161546 4.128825 5.352780 3.062878 4.216310 3.422254 1.522363 0.000000 2.760757 6.335643 6.335421 7.539102 7.307272 2.887754 5.163712 3.634081 1.526321 4.195124 4.621922 0.000000 2.774915 5.558055 5.038795 6.451926 5.558445 1.238798 3.856806 1.343151 1.527683 3.400202 4.279205 2.523358 0.000000 4.809793 6.019617 4.772220 6.077413 4.702447 2.785660 3.710975 1.455403 3.807881 4.618994 5.436899 4.879295 2.445780 0.000000 7.653737 4.316389 2.663833 1.460171 3.015936 8.253230 3.329740 6.015617 7.144302 6.239831 5.498880 8.386024 7.126021 6.327825 0.000000 5.440062 3.664868 2.660862 3.870084 1.452345 5.800257 3.160446 4.018945 5.532356 3.927523 4.350279 7.049425 5.011667 3.992168 4.387081 0.000000 2.419504 4.399333 4.205771 5.383931 5.294240 3.275334 3.059072 2.507114 1.090786 2.830846 2.921502 2.156074 2.158151 3.957027 6.264203 5.271813 0.000000 2.377191 3.073613 4.183852 5.587505 4.561009 4.947750 4.284620 4.367070 3.784850 1.091703 2.164842 5.033237 4.230386 5.318895 6.836871 4.111013 3.890180 0.000000 2.416648 3.001573 3.130171 4.696096 3.518731 3.858019 2.832456 2.722486 2.890522 1.089681 2.178155 4.382858 2.944151 3.667550 5.736452 3.032585 2.858568 1.761534 0.000000 2.971661 2.422338 2.988143 3.982901 4.336752 5.140662 2.618668 3.890945 3.008420 2.184316 1.087843 4.103977 3.978515 5.207037 5.211715 4.704830 2.230996 3.081775 2.597826 0.000000 3.053815 2.369586 3.965427 4.894907 5.060622 6.055107 4.098810 5.180243 3.995447 2.168863 1.091084 4.963112 5.058106 6.445506 6.296667 5.304279 3.578540 2.462446 3.079482 1.767665 0.000000 2.955103 6.315893 6.568720 7.658824 7.696904 3.943190 5.504932 4.478534 2.165809 4.382016 4.535984 1.091944 3.472941 5.813881 8.599492 7.579300 2.470094 5.184938 4.793758 3.983468 4.661464 0.000000 2.947441 7.036860 7.117585 8.416665 7.948737 2.703112 5.990058 4.089985 2.176097 4.612327 5.290433 1.092099 2.798292 5.171061 9.277910 7.515944 3.071226 5.292696 4.803081 4.938864 5.576352 1.777362 0.000000 3.742812 6.900756 6.608912 7.713111 7.595924 3.054580 5.290125 3.684349 2.155702 4.983991 5.307996 1.093870 2.745689 4.805226 8.401142 7.402465 2.512584 5.903925 5.011489 4.633710 5.747630 1.773353 1.767343 0.000000 3.605998 4.269602 3.195288 4.522469 3.781211 3.171201 1.909573 1.017706 2.559154 3.169387 3.561554 3.886801 2.051371 2.132490 5.089304 3.587379 2.212145 4.118187 2.411047 3.149773 4.584275 4.542385 4.541435 3.967342 0.000000 5.493363 5.872497 4.321809 5.464837 4.113124 3.836117 3.360713 2.076978 4.499487 4.992905 5.603702 5.648866 3.318877 1.089553 5.519430 3.570332 4.409116 5.699838 3.977937 5.343872 6.669992 6.505100 6.072608 5.520621 2.290250 0.000000 4.843396 6.187290 5.134006 6.538399 4.811148 2.895972 4.306278 2.115365 4.213569 4.604743 5.648271 5.334897 2.816711 1.094221 6.865333 3.804763 4.531614 5.105216 3.624952 5.621680 6.620152 6.281858 5.457425 5.426076 2.816452 1.780216 0.000000 5.399780 7.011287 5.733351 6.960074 5.732106 2.740658 4.551720 2.105657 4.175069 5.493506 6.304643 4.954772 2.738794 1.092630 7.110428 5.062439 4.414893 6.227448 4.619045 5.972615 7.278672 5.963109 5.161496 4.688101 2.896038 1.775237 1.771068 0.000000 7.507452 4.770208 2.887772 2.104121 3.360038 7.739625 3.029789 5.494589 6.745699 6.281856 5.632038 7.907092 6.638874 5.756112 1.091494 4.556763 5.860953 7.007641 5.705104 5.178362 6.505339 8.184085 8.813917 7.797018 4.606398 4.918190 6.422229 6.425178 0.000000 8.061857 4.668586 2.996770 2.097349 2.736950 8.523701 3.817150 6.279829 7.647965 6.548415 5.987176 8.975363 7.465119 6.386716 1.090634 4.033662 6.862690 7.034183 5.940970 5.849442 6.822752 9.272265 9.798016 9.023437 5.432726 5.505648 6.796668 7.208444 1.795975 0.000000 8.441944 4.879226 3.527209 2.040675 3.994924 9.201591 4.218298 6.984187 7.942850 7.039047 6.130954 9.113303 8.045246 7.359910 1.087998 5.407440 6.999623 7.624238 6.640072 5.806970 6.813192 9.232401 10.052906 9.109480 6.030547 6.558609 7.931515 8.109764 1.786117 1.788351 0.000000 4.849306 3.273446 2.951637 4.288369 2.097406 5.684963 3.515908 4.183227 5.293028 3.257670 3.839959 6.812057 4.930355 4.374357 5.079564 1.092394 5.137492 3.214008 2.508332 4.415764 4.685645 7.277954 7.203562 7.316959 3.809100 4.202238 4.052227 5.462260 5.332963 4.822950 6.039503 0.000000 6.431100 4.542901 3.536505 4.491324 2.038081 6.590145 4.133800 4.883792 6.550700 4.931742 5.386310 8.058804 5.910717 4.593769 4.783809 1.088309 6.331039 4.989298 4.046789 5.778078 6.299610 8.628697 8.476954 8.388953 4.543290 4.076333 4.278517 5.608694 5.021003 4.192761 5.773679 1.783491 0.000000 5.118641 4.172087 2.923647 4.242170 2.098115 4.928405 2.873015 3.105531 4.928649 3.882631 4.464383 6.403738 4.193239 2.917458 4.639600 1.090451 4.739922 4.258612 2.839931 4.642080 5.496896 7.045724 6.845638 6.659887 2.814113 2.502233 2.788142 3.978433 4.548831 4.396435 5.713329 1.794131 1.785207 0.000000 C8H18NO4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6257,-1.591,-.5331;-1.8553,-1.989,-.387;-2.1805,-.0033,.2226;-3.5342,-.1309,1.0576;-2.6807,.8414,-1.0517;3.7727,1.5816,-.3086;-1.0121,.6091,.9277;1.5614,1.7417,.1605;2.7193,-.2963,.8;.8545,-1.4849,-1.0075;-.0479,-2.1529,.0205;3.9713,-.5425,1.6376;2.7373,1.0926,.1641;1.417,3.0634,-.4315;-4.2606,1.0528,1.5086;-1.742,1.2608,-2.0774;1.8302,-.4083,1.422;.7769,-1.9865,-1.9741;.596,-.4369,-1.1563;.1003,-1.7596,1.0239;.1156,-3.2314,.045;3.922,-1.5201,2.1215;4.8745,-.4951,1.0255;4.0505,.2243,2.4137;.7272,1.2865,.5248;.4103,3.4265,-.2269;1.5765,3.0346,-1.5136;2.139,3.7603,.0009;-3.5941,1.7177,2.0608;-4.6968,1.5668,.6513;-5.0442,.6802,2.165;-1.3053,.3885,-2.569;-2.3249,1.8341,-2.7957;-.9613,1.8873,-1.6448; 0.5789680 0.2392537 0.2032228 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= 484 RedAO= T EigKep= 1.35D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 497 497 497 497 497 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1809.50689836968 -1809.50689837 1 1.805060424361e+03 -7.632201111008e+03 2.339682788198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246215125 LenY= 4245964625 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. PT471.400S 2024-01-15T16:49:31.000 -88.86830 -88.84677 -77.20139 -19.16973 -19.16838 -19.11145 -19.09228 -14.33613 -10.27376 -10.22935 -10.22892 -10.21585 -10.21226 -10.20566 -10.19408 -10.16350 -7.95502 -7.93267 -6.68306 -5.91864 -5.91506 -5.90909 -5.89658 -5.89306 -5.88630 -4.84541 -4.84466 -4.84367 -1.09914 -1.04903 -1.04011 -0.99477 -0.92275 -0.83518 -0.80391 -0.75943 -0.73081 -0.71169 -0.70876 -0.67356 -0.63023 -0.60303 -0.58056 -0.57513 -0.52942 -0.51244 -0.50073 -0.49029 -0.48144 -0.47787 -0.46599 -0.46140 -0.45075 -0.44980 -0.44157 -0.43061 -0.42315 -0.41090 -0.40236 -0.39277 -0.38728 -0.38127 -0.37212 -0.36980 -0.36694 -0.36356 -0.34454 -0.33940 -0.32971 -0.31660 -0.31507 -0.31211 -0.27262 -0.26902 -0.26343 -0.23336 -0.01910 -0.01006 -0.00383 0.00548 0.01171 0.01620 0.02103 0.02731 0.03354 0.03673 0.04186 0.04289 0.04686 0.04964 0.05092 0.05779 0.05914 0.06594 0.06657 0.07207 0.07379 0.07742 0.08530 0.08774 0.09092 0.09243 0.09847 0.10036 0.10652 0.10715 0.11443 0.11879 0.12082 0.12237 0.12492 0.13114 0.13276 0.13326 0.14078 0.14435 0.14692 0.15295 0.15805 0.15947 0.16329 0.16795 0.17247 0.17497 0.17802 0.18006 0.18646 0.19134 0.19388 0.19999 0.20095 0.20599 0.20847 0.21223 0.21236 0.21829 0.22227 0.22582 0.23035 0.23528 0.23645 0.24210 0.24594 0.25490 0.25752 0.26035 0.26317 0.26598 0.27894 0.28026 0.28284 0.28786 0.29359 0.29586 0.30184 0.30566 0.30823 0.31316 0.32098 0.32194 0.32799 0.33212 0.33392 0.34120 0.34429 0.34731 0.35212 0.35847 0.36037 0.36522 0.36773 0.37146 0.38229 0.38520 0.38940 0.40476 0.40739 0.41608 0.42077 0.42362 0.43185 0.43938 0.44740 0.45184 0.45998 0.47023 0.47497 0.48641 0.49008 0.49749 0.51898 0.53270 0.53327 0.54381 0.55479 0.55646 0.57158 0.58077 0.58619 0.59561 0.60706 0.61815 0.62552 0.62660 0.63239 0.64639 0.65223 0.65590 0.66424 0.67353 0.67800 0.68560 0.69198 0.69789 0.70016 0.70261 0.71310 0.71678 0.72311 0.72861 0.73904 0.75044 0.75890 0.76567 0.77246 0.78527 0.80266 0.81780 0.81952 0.82910 0.83290 0.84239 0.85764 0.86566 0.87017 0.88504 0.89852 0.91470 0.91878 0.92826 0.93951 0.94120 0.97394 0.97581 0.98580 0.99725 1.01564 1.02949 1.03552 1.04452 1.05977 1.06496 1.08109 1.08301 1.09280 1.11211 1.13097 1.13129 1.13665 1.15078 1.16069 1.16748 1.18636 1.19146 1.19979 1.20580 1.21626 1.22832 1.24205 1.24974 1.25472 1.26541 1.28422 1.30638 1.32554 1.35047 1.35991 1.38074 1.40352 1.42075 1.45308 1.46128 1.46445 1.47962 1.48285 1.49840 1.50924 1.52501 1.53700 1.54175 1.55889 1.56604 1.57091 1.57515 1.58860 1.58982 1.59667 1.60645 1.61156 1.62303 1.62587 1.63907 1.64191 1.65815 1.66641 1.66724 1.67308 1.68125 1.69603 1.69790 1.71104 1.71499 1.72091 1.72729 1.73626 1.74436 1.75020 1.76383 1.78418 1.79523 1.79905 1.80266 1.81775 1.83629 1.85187 1.86440 1.88537 1.89978 1.90395 1.92256 1.92998 1.96591 1.98479 1.99199 2.00772 2.01469 2.02490 2.03004 2.05023 2.08535 2.09394 2.10259 2.11302 2.12997 2.13727 2.14835 2.16253 2.17515 2.19095 2.19929 2.20580 2.21572 2.25657 2.28869 2.33656 2.34551 2.38116 2.42635 2.43414 2.43932 2.47086 2.48521 2.48848 2.49817 2.50330 2.51406 2.52295 2.52917 2.53708 2.55518 2.56197 2.57837 2.57980 2.58765 2.58900 2.59784 2.61324 2.62458 2.63171 2.63991 2.65390 2.67471 2.69289 2.69674 2.73499 2.74493 2.75946 2.77003 2.79271 2.79615 2.81405 2.83125 2.84639 2.86087 2.87719 2.88555 2.89414 2.90505 2.93509 2.93628 2.94891 2.95645 2.96334 2.97875 3.01020 3.03587 3.04255 3.06650 3.07976 3.09040 3.10000 3.11554 3.13509 3.14040 3.19445 3.21340 3.23843 3.32962 3.35295 3.38704 3.42118 3.42600 3.57922 3.59858 3.64770 3.74265 3.76762 3.78091 3.78550 3.79818 3.80281 3.80582 3.81367 3.82173 3.85312 3.91191 3.97072 3.98443 4.02215 4.10423 4.11969 4.21663 4.88150 4.96802 4.98472 4.99723 5.04886 5.06410 5.10246 5.13611 5.17742 5.25101 5.36393 5.43467 5.46839 5.77847 7.28808 7.94132 7.98996 13.95333 13.97927 14.06366 17.33394 17.36784 17.45472 17.46348 17.49203 17.52656 23.80072 23.83800 23.86145 23.87972 23.90433 23.90950 23.94613 23.96284 35.62198 49.87394 49.89520 49.92645 50.03112 163.40182 189.12918 189.17343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.091815 0.116095 0.131949 -0.125564 -0.173872 -0.487011 -0.472041 -0.290472 0.226011 -0.451346 -0.533202 -0.641219 -0.163974 -0.287245 -0.430653 -0.282525 0.223406 0.226455 0.224966 0.237446 0.230563 0.169940 0.189600 0.171956 0.424586 0.162843 0.173509 0.171280 0.195900 0.194789 0.193394 0.194736 0.189434 0.198453 -0.00000 -7.7406 0.8151 0.0967 7.7840 -143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684 -19.8286 8.5378 11.2908 -17.9963 6.3637 -0.5684 -204.9926 25.4064 -7.2772 -34.5391 4.3571 65.8190 -21.1611 13.1334 -5.3004 -2.8389 -5061.0763 -1702.7988 -777.6789 -342.4834 -25.7965 -17.1394 -0.5656 3.1562 -17.1819 -1211.7365 -878.1225 -413.5759 52.8723 5.3748 -40.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Vamidothion CONF308 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1809.5068984 RMSD=3.824e-09 Dipole=-2.9675837,-0.1099177,0.7483998 Quadrupole=-12.5211029,4.3615902,8.1595127,-15.5576926,-1.1119054,1.0757873 PG=C01 [X(C8H18N1O4P1S2)] 0 2.4460976208 -0.6219613777 -1.7754721541 0 -1.9217373183 -1.5142845794 -1.1548739483 0 -2.0732643681 -0.3891448869 0.6146964269 0 -3.2338538169 -1.1561466846 1.3962773256 0 -2.8005222063 1.0030670689 0.2680030318 0 3.6853441865 1.8249741724 0.2014075221 0 -0.7735107404 -0.2241460144 1.3364115696 0 1.6177408207 1.4141889872 1.0331284528 0 2.8347488871 -0.4364710464 0.0346565422 0 0.6184831574 -0.4395941037 -1.7668494419 0 -0.0734288555 -1.6960460279 -1.2567749216 0 4.2238013262 -1.0103949628 0.3007421754 0 2.7555507842 1.0379551313 0.4265874839 0 1.3867777925 2.7913197853 1.4434508921 0 -3.8280806893 -0.5984750083 2.6078863465 0 -2.0781292075 2.0692798903 -0.4032979786 0 2.0866672454 -1.0077318502 0.5858816838 0 0.3368617186 -0.2362305822 -2.8018120566 0 0.358783699 0.4371995109 -1.1742335026 0 0.2822823584 -1.9985489308 -0.2742457664 0 0.0675694879 -2.5296124642 -1.9465224141 0 4.2510859818 -2.0748072658 0.0586190429 0 4.9863152441 -0.4937845921 -0.2860850933 0 4.4745554336 -0.8895259507 1.3586004072 0 0.8639282488 0.7429771954 1.1633884629 0 0.4501988146 2.8350400967 1.9984597728 0 1.3246533226 3.4593488532 0.5790450724 0 2.1963435233 3.1423840706 2.0878097255 0 -3.0494173094 -0.3527985386 3.3322374234 0 -4.4161743763 0.2851762981 2.3573078473 0 -4.4717797312 -1.3816772961 3.0028352225 0 -1.7688410141 1.7463877563 -1.3999959467 0 -2.7806637315 2.896301184 -0.4863474268 0 -1.2125870947 2.3719956981 0.1868568437 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C8H18NO4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4461,-.622,-1.7755;-1.9217,-1.5143,-1.1549;-2.0733,-.3891,.6147;-3.2339,-1.1561,1.3963;-2.8005,1.0031,.268;3.6853,1.825,.2014;-.7735,-.2241,1.3364;1.6177,1.4142,1.0331;2.8347,-.4365,.0347;.6185,-.4396,-1.7668;-.0734,-1.696,-1.2568;4.2238,-1.0104,.3007;2.7556,1.038,.4266;1.3868,2.7913,1.4435;-3.8281,-.5985,2.6079;-2.0781,2.0693,-.4033;2.0867,-1.0077,.5859;.3369,-.2362,-2.8018;.3588,.4372,-1.1742;.2823,-1.9985,-.2742;.0676,-2.5296,-1.9465;4.2511,-2.0748,.0586;4.9863,-.4938,-.2861;4.4746,-.8895,1.3586;.8639,.743,1.1634;.4502,2.835,1.9985;1.3247,3.4593,.579;2.1963,3.1424,2.0878;-3.0494,-.3528,3.3322;-4.4162,.2852,2.3573;-4.4718,-1.3817,3.0028;-1.7688,1.7464,-1.4;-2.7807,2.8963,-.4863;-1.2126,2.372,.1869; oldchk=/home/apulgar/almacen/pesticidas/G1/Vamidothion/gaussian/octanol/CONF308 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Vamidothion CONF308 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 76 76 1677.9883696588 34 34 34 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 -0.0404291173 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.501040 0.000000 5.117787 2.102446 0.000000 6.527419 2.891070 1.595659 0.000000 5.860335 3.022234 1.608526 2.474466 0.000000 3.381017 6.665547 6.183422 7.628243 6.538075 0.000000 4.495326 3.031400 1.495813 2.631634 2.599293 5.036717 0.000000 3.566556 5.088341 4.129239 5.502406 4.502831 2.266161 2.914482 0.000000 1.860651 5.020042 4.942396 6.260981 5.820911 2.421870 3.841769 2.429608 0.000000 1.836711 2.825278 3.594414 5.035804 4.232197 4.290448 3.407975 3.503556 2.856093 0.000000 2.787601 1.860018 3.034755 4.161546 4.128825 5.352780 3.062878 4.216310 3.422254 1.522363 0.000000 2.760757 6.335643 6.335421 7.539102 7.307272 2.887754 5.163712 3.634081 1.526321 4.195124 4.621922 0.000000 2.774915 5.558055 5.038795 6.451926 5.558445 1.238798 3.856806 1.343151 1.527683 3.400202 4.279205 2.523358 0.000000 4.809793 6.019617 4.772220 6.077413 4.702447 2.785660 3.710975 1.455403 3.807881 4.618994 5.436899 4.879295 2.445780 0.000000 7.653737 4.316389 2.663833 1.460171 3.015936 8.253230 3.329740 6.015617 7.144302 6.239831 5.498880 8.386024 7.126021 6.327825 0.000000 5.440062 3.664868 2.660862 3.870084 1.452345 5.800257 3.160446 4.018945 5.532356 3.927523 4.350279 7.049425 5.011667 3.992168 4.387081 0.000000 2.419504 4.399333 4.205771 5.383931 5.294240 3.275334 3.059072 2.507114 1.090786 2.830846 2.921502 2.156074 2.158151 3.957027 6.264203 5.271813 0.000000 2.377191 3.073613 4.183852 5.587505 4.561009 4.947750 4.284620 4.367070 3.784850 1.091703 2.164842 5.033237 4.230386 5.318895 6.836871 4.111013 3.890180 0.000000 2.416648 3.001573 3.130171 4.696096 3.518731 3.858019 2.832456 2.722486 2.890522 1.089681 2.178155 4.382858 2.944151 3.667550 5.736452 3.032585 2.858568 1.761534 0.000000 2.971661 2.422338 2.988143 3.982901 4.336752 5.140662 2.618668 3.890945 3.008420 2.184316 1.087843 4.103977 3.978515 5.207037 5.211715 4.704830 2.230996 3.081775 2.597826 0.000000 3.053815 2.369586 3.965427 4.894907 5.060622 6.055107 4.098810 5.180243 3.995447 2.168863 1.091084 4.963112 5.058106 6.445506 6.296667 5.304279 3.578540 2.462446 3.079482 1.767665 0.000000 2.955103 6.315893 6.568720 7.658824 7.696904 3.943190 5.504932 4.478534 2.165809 4.382016 4.535984 1.091944 3.472941 5.813881 8.599492 7.579300 2.470094 5.184938 4.793758 3.983468 4.661464 0.000000 2.947441 7.036860 7.117585 8.416665 7.948737 2.703112 5.990058 4.089985 2.176097 4.612327 5.290433 1.092099 2.798292 5.171061 9.277910 7.515944 3.071226 5.292696 4.803081 4.938864 5.576352 1.777362 0.000000 3.742812 6.900756 6.608912 7.713111 7.595924 3.054580 5.290125 3.684349 2.155702 4.983991 5.307996 1.093870 2.745689 4.805226 8.401142 7.402465 2.512584 5.903925 5.011489 4.633710 5.747630 1.773353 1.767343 0.000000 3.605998 4.269602 3.195288 4.522469 3.781211 3.171201 1.909573 1.017706 2.559154 3.169387 3.561554 3.886801 2.051371 2.132490 5.089304 3.587379 2.212145 4.118187 2.411047 3.149773 4.584275 4.542385 4.541435 3.967342 0.000000 5.493363 5.872497 4.321809 5.464837 4.113124 3.836117 3.360713 2.076978 4.499487 4.992905 5.603702 5.648866 3.318877 1.089553 5.519430 3.570332 4.409116 5.699838 3.977937 5.343872 6.669992 6.505100 6.072608 5.520621 2.290250 0.000000 4.843396 6.187290 5.134006 6.538399 4.811148 2.895972 4.306278 2.115365 4.213569 4.604743 5.648271 5.334897 2.816711 1.094221 6.865333 3.804763 4.531614 5.105216 3.624952 5.621680 6.620152 6.281858 5.457425 5.426076 2.816452 1.780216 0.000000 5.399780 7.011287 5.733351 6.960074 5.732106 2.740658 4.551720 2.105657 4.175069 5.493506 6.304643 4.954772 2.738794 1.092630 7.110428 5.062439 4.414893 6.227448 4.619045 5.972615 7.278672 5.963109 5.161496 4.688101 2.896038 1.775237 1.771068 0.000000 7.507452 4.770208 2.887772 2.104121 3.360038 7.739625 3.029789 5.494589 6.745699 6.281856 5.632038 7.907092 6.638874 5.756112 1.091494 4.556763 5.860953 7.007641 5.705104 5.178362 6.505339 8.184085 8.813917 7.797018 4.606398 4.918190 6.422229 6.425178 0.000000 8.061857 4.668586 2.996770 2.097349 2.736950 8.523701 3.817150 6.279829 7.647965 6.548415 5.987176 8.975363 7.465119 6.386716 1.090634 4.033662 6.862690 7.034183 5.940970 5.849442 6.822752 9.272265 9.798016 9.023437 5.432726 5.505648 6.796668 7.208444 1.795975 0.000000 8.441944 4.879226 3.527209 2.040675 3.994924 9.201591 4.218298 6.984187 7.942850 7.039047 6.130954 9.113303 8.045246 7.359910 1.087998 5.407440 6.999623 7.624238 6.640072 5.806970 6.813192 9.232401 10.052906 9.109480 6.030547 6.558609 7.931515 8.109764 1.786117 1.788351 0.000000 4.849306 3.273446 2.951637 4.288369 2.097406 5.684963 3.515908 4.183227 5.293028 3.257670 3.839959 6.812057 4.930355 4.374357 5.079564 1.092394 5.137492 3.214008 2.508332 4.415764 4.685645 7.277954 7.203562 7.316959 3.809100 4.202238 4.052227 5.462260 5.332963 4.822950 6.039503 0.000000 6.431100 4.542901 3.536505 4.491324 2.038081 6.590145 4.133800 4.883792 6.550700 4.931742 5.386310 8.058804 5.910717 4.593769 4.783809 1.088309 6.331039 4.989298 4.046789 5.778078 6.299610 8.628697 8.476954 8.388953 4.543290 4.076333 4.278517 5.608694 5.021003 4.192761 5.773679 1.783491 0.000000 5.118641 4.172087 2.923647 4.242170 2.098115 4.928405 2.873015 3.105531 4.928649 3.882631 4.464383 6.403738 4.193239 2.917458 4.639600 1.090451 4.739922 4.258612 2.839931 4.642080 5.496896 7.045724 6.845638 6.659887 2.814113 2.502233 2.788142 3.978433 4.548831 4.396435 5.713329 1.794131 1.785207 0.000000 C8H18NO4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6257,-1.591,-.5331;-1.8553,-1.989,-.387;-2.1805,-.0033,.2226;-3.5342,-.1309,1.0576;-2.6807,.8414,-1.0517;3.7727,1.5816,-.3086;-1.0121,.6091,.9277;1.5614,1.7417,.1605;2.7193,-.2963,.8;.8545,-1.4849,-1.0075;-.0479,-2.1529,.0205;3.9713,-.5425,1.6376;2.7373,1.0926,.1641;1.417,3.0634,-.4315;-4.2606,1.0528,1.5086;-1.742,1.2608,-2.0774;1.8302,-.4083,1.422;.7769,-1.9865,-1.9741;.596,-.4369,-1.1563;.1003,-1.7596,1.0239;.1156,-3.2314,.045;3.922,-1.5201,2.1215;4.8745,-.4951,1.0255;4.0505,.2243,2.4137;.7272,1.2865,.5248;.4103,3.4265,-.2269;1.5765,3.0346,-1.5136;2.139,3.7603,.0009;-3.5941,1.7177,2.0608;-4.6968,1.5668,.6513;-5.0442,.6802,2.165;-1.3053,.3885,-2.569;-2.3249,1.8341,-2.7957;-.9613,1.8873,-1.6448; 0.5789680 0.2392537 0.2032228 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= 484 RedAO= T EigKep= 1.35D-05 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 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= 497 497 497 497 497 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1809.50689836968 -1809.50689837 1 1.805060424361e+03 -7.632201111008e+03 2.339682788198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246215125 LenY= 4245964625 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 4.9289 251.55 0.0101 0.000 76 78 0.69324 -1809.32576578 2 Singlet-A 5.1411 241.16 0.0318 0.000 74 77 -0.12042 76 77 0.68077 76 79 -0.11248 3 Singlet-A 5.5334 224.06 0.0320 0.000 73 78 -0.19755 74 77 -0.27357 76 79 0.55419 76 81 0.10121 76 82 0.11564 4 Singlet-A 5.5779 222.28 0.0014 0.000 73 77 -0.22245 74 77 0.56142 76 77 0.16499 76 79 0.24118 5 Singlet-A 5.6985 217.57 0.0113 0.000 73 78 0.50361 74 78 0.23082 76 79 0.29124 76 81 -0.14648 76 83 -0.10351 6 Singlet-A 5.9275 209.17 0.0014 0.000 73 78 -0.14953 76 80 0.49756 76 81 -0.40164 76 83 -0.14121 7 Singlet-A 6.0037 206.51 0.0095 0.000 73 78 0.15285 76 79 -0.12170 76 80 0.32561 76 81 0.38762 76 82 0.40658 76 85 0.11275 8 Singlet-A 6.0410 205.24 0.0005 0.000 75 77 0.69077 9 Singlet-A 6.1369 202.03 0.0206 0.000 76 80 -0.31289 76 81 -0.16755 76 82 0.45913 76 83 -0.28221 76 84 -0.23202 10 Singlet-A 6.2621 197.99 0.0073 0.000 73 77 -0.12132 76 81 -0.28144 76 82 0.18124 76 83 0.55521 76 86 0.11221 76 87 0.10455 PT16033.200S 2024-01-15T17:00:47.000 -88.86830 -88.84677 -77.20139 -19.16973 -19.16838 -19.11145 -19.09228 -14.33613 -10.27376 -10.22935 -10.22892 -10.21585 -10.21226 -10.20566 -10.19408 -10.16350 -7.95502 -7.93267 -6.68306 -5.91864 -5.91506 -5.90909 -5.89658 -5.89306 -5.88630 -4.84541 -4.84466 -4.84367 -1.09914 -1.04903 -1.04011 -0.99477 -0.92275 -0.83518 -0.80391 -0.75943 -0.73081 -0.71169 -0.70876 -0.67356 -0.63023 -0.60303 -0.58056 -0.57513 -0.52942 -0.51244 -0.50073 -0.49029 -0.48144 -0.47787 -0.46599 -0.46140 -0.45075 -0.44980 -0.44157 -0.43061 -0.42315 -0.41090 -0.40236 -0.39277 -0.38728 -0.38127 -0.37212 -0.36980 -0.36694 -0.36356 -0.34454 -0.33940 -0.32971 -0.31660 -0.31507 -0.31211 -0.27262 -0.26902 -0.26343 -0.23336 -0.01910 -0.01006 -0.00383 0.00548 0.01171 0.01620 0.02103 0.02731 0.03354 0.03673 0.04186 0.04289 0.04686 0.04964 0.05092 0.05779 0.05914 0.06594 0.06657 0.07207 0.07379 0.07742 0.08530 0.08774 0.09092 0.09243 0.09847 0.10036 0.10652 0.10715 0.11443 0.11879 0.12082 0.12237 0.12492 0.13114 0.13276 0.13326 0.14078 0.14435 0.14692 0.15295 0.15805 0.15947 0.16329 0.16795 0.17247 0.17497 0.17802 0.18006 0.18646 0.19134 0.19388 0.19999 0.20095 0.20599 0.20847 0.21223 0.21236 0.21829 0.22227 0.22582 0.23035 0.23528 0.23645 0.24210 0.24594 0.25490 0.25752 0.26035 0.26317 0.26598 0.27894 0.28026 0.28284 0.28786 0.29359 0.29586 0.30184 0.30566 0.30823 0.31316 0.32098 0.32194 0.32799 0.33212 0.33392 0.34120 0.34429 0.34731 0.35212 0.35847 0.36037 0.36522 0.36773 0.37146 0.38229 0.38520 0.38940 0.40476 0.40739 0.41608 0.42077 0.42362 0.43185 0.43938 0.44740 0.45184 0.45998 0.47023 0.47497 0.48641 0.49008 0.49749 0.51898 0.53270 0.53327 0.54381 0.55479 0.55646 0.57158 0.58077 0.58619 0.59561 0.60706 0.61815 0.62552 0.62660 0.63239 0.64639 0.65223 0.65590 0.66424 0.67353 0.67800 0.68560 0.69198 0.69789 0.70016 0.70261 0.71310 0.71678 0.72311 0.72861 0.73904 0.75044 0.75890 0.76567 0.77246 0.78527 0.80266 0.81780 0.81952 0.82910 0.83290 0.84239 0.85764 0.86566 0.87017 0.88504 0.89852 0.91470 0.91878 0.92826 0.93951 0.94120 0.97394 0.97581 0.98580 0.99725 1.01564 1.02949 1.03552 1.04452 1.05977 1.06496 1.08109 1.08301 1.09280 1.11211 1.13097 1.13129 1.13665 1.15078 1.16069 1.16748 1.18636 1.19146 1.19979 1.20580 1.21626 1.22832 1.24205 1.24974 1.25472 1.26541 1.28422 1.30638 1.32554 1.35047 1.35991 1.38074 1.40352 1.42075 1.45308 1.46128 1.46445 1.47962 1.48285 1.49840 1.50924 1.52501 1.53700 1.54175 1.55889 1.56604 1.57091 1.57515 1.58860 1.58982 1.59667 1.60645 1.61156 1.62303 1.62587 1.63907 1.64191 1.65815 1.66641 1.66724 1.67308 1.68125 1.69603 1.69790 1.71104 1.71499 1.72091 1.72729 1.73626 1.74436 1.75020 1.76383 1.78418 1.79523 1.79905 1.80266 1.81775 1.83629 1.85187 1.86440 1.88537 1.89978 1.90395 1.92256 1.92998 1.96591 1.98479 1.99199 2.00772 2.01469 2.02490 2.03004 2.05023 2.08535 2.09394 2.10259 2.11302 2.12997 2.13727 2.14835 2.16253 2.17515 2.19095 2.19929 2.20580 2.21572 2.25657 2.28869 2.33656 2.34551 2.38116 2.42635 2.43414 2.43932 2.47086 2.48521 2.48848 2.49817 2.50330 2.51406 2.52295 2.52917 2.53708 2.55518 2.56197 2.57837 2.57980 2.58765 2.58900 2.59784 2.61324 2.62458 2.63171 2.63991 2.65390 2.67471 2.69289 2.69674 2.73499 2.74493 2.75946 2.77003 2.79271 2.79615 2.81405 2.83125 2.84639 2.86087 2.87719 2.88555 2.89414 2.90505 2.93509 2.93628 2.94891 2.95645 2.96334 2.97875 3.01020 3.03587 3.04255 3.06650 3.07976 3.09040 3.10000 3.11554 3.13509 3.14040 3.19445 3.21340 3.23843 3.32962 3.35295 3.38704 3.42118 3.42600 3.57922 3.59858 3.64770 3.74265 3.76762 3.78091 3.78550 3.79818 3.80281 3.80582 3.81367 3.82173 3.85312 3.91191 3.97072 3.98443 4.02215 4.10423 4.11969 4.21663 4.88150 4.96802 4.98472 4.99723 5.04886 5.06410 5.10246 5.13611 5.17742 5.25101 5.36393 5.43467 5.46839 5.77847 7.28808 7.94132 7.98996 13.95333 13.97927 14.06366 17.33394 17.36784 17.45472 17.46348 17.49203 17.52656 23.80072 23.83800 23.86145 23.87972 23.90433 23.90950 23.94613 23.96284 35.62198 49.87394 49.89520 49.92645 50.03112 163.40182 189.12918 189.17343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.091815 0.116095 0.131949 -0.125564 -0.173872 -0.487011 -0.472041 -0.290472 0.226011 -0.451346 -0.533202 -0.641219 -0.163974 -0.287245 -0.430653 -0.282525 0.223406 0.226455 0.224966 0.237446 0.230563 0.169940 0.189600 0.171956 0.424586 0.162843 0.173509 0.171280 0.195900 0.194789 0.193394 0.194736 0.189434 0.198453 -0.00000 -7.7406 0.8151 0.0967 7.7840 -143.7132 -115.3468 -112.5938 -17.9963 6.3637 -0.5684 -19.8286 8.5378 11.2908 -17.9963 6.3637 -0.5684 -204.9926 25.4064 -7.2772 -34.5391 4.3571 65.8190 -21.1611 13.1334 -5.3004 -2.8389 -5061.0763 -1702.7988 -777.6789 -342.4834 -25.7965 -17.1394 -0.5656 3.1562 -17.1819 -1211.7365 -878.1225 -413.5759 52.8723 5.3748 -40.4524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Vamidothion CONF308 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1809.5068984 RMSD=3.825e-09 PG=C01 [X(C8H18N1O4P1S2)] 0 2.4460976208 -0.6219613777 -1.7754721541 0 -1.9217373183 -1.5142845794 -1.1548739483 0 -2.0732643681 -0.3891448869 0.6146964269 0 -3.2338538169 -1.1561466846 1.3962773256 0 -2.8005222063 1.0030670689 0.2680030318 0 3.6853441865 1.8249741724 0.2014075221 0 -0.7735107404 -0.2241460144 1.3364115696 0 1.6177408207 1.4141889872 1.0331284528 0 2.8347488871 -0.4364710464 0.0346565422 0 0.6184831574 -0.4395941037 -1.7668494419 0 -0.0734288555 -1.6960460279 -1.2567749216 0 4.2238013262 -1.0103949628 0.3007421754 0 2.7555507842 1.0379551313 0.4265874839 0 1.3867777925 2.7913197853 1.4434508921 0 -3.8280806893 -0.5984750083 2.6078863465 0 -2.0781292075 2.0692798903 -0.4032979786 0 2.0866672454 -1.0077318502 0.5858816838 0 0.3368617186 -0.2362305822 -2.8018120566 0 0.358783699 0.4371995109 -1.1742335026 0 0.2822823584 -1.9985489308 -0.2742457664 0 0.0675694879 -2.5296124642 -1.9465224141 0 4.2510859818 -2.0748072658 0.0586190429 0 4.9863152441 -0.4937845921 -0.2860850933 0 4.4745554336 -0.8895259507 1.3586004072 0 0.8639282488 0.7429771954 1.1633884629 0 0.4501988146 2.8350400967 1.9984597728 0 1.3246533226 3.4593488532 0.5790450724 0 2.1963435233 3.1423840706 2.0878097255 0 -3.0494173094 -0.3527985386 3.3322374234 0 -4.4161743763 0.2851762981 2.3573078473 0 -4.4717797312 -1.3816772961 3.0028352225 0 -1.7688410141 1.7463877563 -1.3999959467 0 -2.7806637315 2.896301184 -0.4863474268 0 -1.2125870947 2.3719956981 0.1868568437 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C8H18NO4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4461,-.622,-1.7755;-1.9217,-1.5143,-1.1549;-2.0733,-.3891,.6147;-3.2339,-1.1561,1.3963;-2.8005,1.0031,.268;3.6853,1.825,.2014;-.7735,-.2241,1.3364;1.6177,1.4142,1.0331;2.8347,-.4365,.0347;.6185,-.4396,-1.7668;-.0734,-1.696,-1.2568;4.2238,-1.0104,.3007;2.7556,1.038,.4266;1.3868,2.7913,1.4435;-3.8281,-.5985,2.6079;-2.0781,2.0693,-.4033;2.0867,-1.0077,.5859;.3369,-.2362,-2.8018;.3588,.4372,-1.1742;.2823,-1.9985,-.2742;.0676,-2.5296,-1.9465;4.2511,-2.0748,.0586;4.9863,-.4938,-.2861;4.4746,-.8895,1.3586;.8639,.743,1.1634;.4502,2.835,1.9985;1.3247,3.4593,.579;2.1963,3.1424,2.0878;-3.0494,-.3528,3.3322;-4.4162,.2852,2.3573;-4.4718,-1.3817,3.0028;-1.7688,1.7464,-1.4;-2.7807,2.8963,-.4863;-1.2126,2.372,.1869; oldchk=/home/apulgar/almacen/pesticidas/G1/Vamidothion/gaussian/octanol/CONF308 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Vamidothion CONF308 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 906 A 810 A 810 1168 906 76 76 1677.9883696588 34 34 34 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 -0.0404291173 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.501040 0.000000 5.117787 2.102446 0.000000 6.527419 2.891070 1.595659 0.000000 5.860335 3.022234 1.608526 2.474466 0.000000 3.381017 6.665547 6.183422 7.628243 6.538075 0.000000 4.495326 3.031400 1.495813 2.631634 2.599293 5.036717 0.000000 3.566556 5.088341 4.129239 5.502406 4.502831 2.266161 2.914482 0.000000 1.860651 5.020042 4.942396 6.260981 5.820911 2.421870 3.841769 2.429608 0.000000 1.836711 2.825278 3.594414 5.035804 4.232197 4.290448 3.407975 3.503556 2.856093 0.000000 2.787601 1.860018 3.034755 4.161546 4.128825 5.352780 3.062878 4.216310 3.422254 1.522363 0.000000 2.760757 6.335643 6.335421 7.539102 7.307272 2.887754 5.163712 3.634081 1.526321 4.195124 4.621922 0.000000 2.774915 5.558055 5.038795 6.451926 5.558445 1.238798 3.856806 1.343151 1.527683 3.400202 4.279205 2.523358 0.000000 4.809793 6.019617 4.772220 6.077413 4.702447 2.785660 3.710975 1.455403 3.807881 4.618994 5.436899 4.879295 2.445780 0.000000 7.653737 4.316389 2.663833 1.460171 3.015936 8.253230 3.329740 6.015617 7.144302 6.239831 5.498880 8.386024 7.126021 6.327825 0.000000 5.440062 3.664868 2.660862 3.870084 1.452345 5.800257 3.160446 4.018945 5.532356 3.927523 4.350279 7.049425 5.011667 3.992168 4.387081 0.000000 2.419504 4.399333 4.205771 5.383931 5.294240 3.275334 3.059072 2.507114 1.090786 2.830846 2.921502 2.156074 2.158151 3.957027 6.264203 5.271813 0.000000 2.377191 3.073613 4.183852 5.587505 4.561009 4.947750 4.284620 4.367070 3.784850 1.091703 2.164842 5.033237 4.230386 5.318895 6.836871 4.111013 3.890180 0.000000 2.416648 3.001573 3.130171 4.696096 3.518731 3.858019 2.832456 2.722486 2.890522 1.089681 2.178155 4.382858 2.944151 3.667550 5.736452 3.032585 2.858568 1.761534 0.000000 2.971661 2.422338 2.988143 3.982901 4.336752 5.140662 2.618668 3.890945 3.008420 2.184316 1.087843 4.103977 3.978515 5.207037 5.211715 4.704830 2.230996 3.081775 2.597826 0.000000 3.053815 2.369586 3.965427 4.894907 5.060622 6.055107 4.098810 5.180243 3.995447 2.168863 1.091084 4.963112 5.058106 6.445506 6.296667 5.304279 3.578540 2.462446 3.079482 1.767665 0.000000 2.955103 6.315893 6.568720 7.658824 7.696904 3.943190 5.504932 4.478534 2.165809 4.382016 4.535984 1.091944 3.472941 5.813881 8.599492 7.579300 2.470094 5.184938 4.793758 3.983468 4.661464 0.000000 2.947441 7.036860 7.117585 8.416665 7.948737 2.703112 5.990058 4.089985 2.176097 4.612327 5.290433 1.092099 2.798292 5.171061 9.277910 7.515944 3.071226 5.292696 4.803081 4.938864 5.576352 1.777362 0.000000 3.742812 6.900756 6.608912 7.713111 7.595924 3.054580 5.290125 3.684349 2.155702 4.983991 5.307996 1.093870 2.745689 4.805226 8.401142 7.402465 2.512584 5.903925 5.011489 4.633710 5.747630 1.773353 1.767343 0.000000 3.605998 4.269602 3.195288 4.522469 3.781211 3.171201 1.909573 1.017706 2.559154 3.169387 3.561554 3.886801 2.051371 2.132490 5.089304 3.587379 2.212145 4.118187 2.411047 3.149773 4.584275 4.542385 4.541435 3.967342 0.000000 5.493363 5.872497 4.321809 5.464837 4.113124 3.836117 3.360713 2.076978 4.499487 4.992905 5.603702 5.648866 3.318877 1.089553 5.519430 3.570332 4.409116 5.699838 3.977937 5.343872 6.669992 6.505100 6.072608 5.520621 2.290250 0.000000 4.843396 6.187290 5.134006 6.538399 4.811148 2.895972 4.306278 2.115365 4.213569 4.604743 5.648271 5.334897 2.816711 1.094221 6.865333 3.804763 4.531614 5.105216 3.624952 5.621680 6.620152 6.281858 5.457425 5.426076 2.816452 1.780216 0.000000 5.399780 7.011287 5.733351 6.960074 5.732106 2.740658 4.551720 2.105657 4.175069 5.493506 6.304643 4.954772 2.738794 1.092630 7.110428 5.062439 4.414893 6.227448 4.619045 5.972615 7.278672 5.963109 5.161496 4.688101 2.896038 1.775237 1.771068 0.000000 7.507452 4.770208 2.887772 2.104121 3.360038 7.739625 3.029789 5.494589 6.745699 6.281856 5.632038 7.907092 6.638874 5.756112 1.091494 4.556763 5.860953 7.007641 5.705104 5.178362 6.505339 8.184085 8.813917 7.797018 4.606398 4.918190 6.422229 6.425178 0.000000 8.061857 4.668586 2.996770 2.097349 2.736950 8.523701 3.817150 6.279829 7.647965 6.548415 5.987176 8.975363 7.465119 6.386716 1.090634 4.033662 6.862690 7.034183 5.940970 5.849442 6.822752 9.272265 9.798016 9.023437 5.432726 5.505648 6.796668 7.208444 1.795975 0.000000 8.441944 4.879226 3.527209 2.040675 3.994924 9.201591 4.218298 6.984187 7.942850 7.039047 6.130954 9.113303 8.045246 7.359910 1.087998 5.407440 6.999623 7.624238 6.640072 5.806970 6.813192 9.232401 10.052906 9.109480 6.030547 6.558609 7.931515 8.109764 1.786117 1.788351 0.000000 4.849306 3.273446 2.951637 4.288369 2.097406 5.684963 3.515908 4.183227 5.293028 3.257670 3.839959 6.812057 4.930355 4.374357 5.079564 1.092394 5.137492 3.214008 2.508332 4.415764 4.685645 7.277954 7.203562 7.316959 3.809100 4.202238 4.052227 5.462260 5.332963 4.822950 6.039503 0.000000 6.431100 4.542901 3.536505 4.491324 2.038081 6.590145 4.133800 4.883792 6.550700 4.931742 5.386310 8.058804 5.910717 4.593769 4.783809 1.088309 6.331039 4.989298 4.046789 5.778078 6.299610 8.628697 8.476954 8.388953 4.543290 4.076333 4.278517 5.608694 5.021003 4.192761 5.773679 1.783491 0.000000 5.118641 4.172087 2.923647 4.242170 2.098115 4.928405 2.873015 3.105531 4.928649 3.882631 4.464383 6.403738 4.193239 2.917458 4.639600 1.090451 4.739922 4.258612 2.839931 4.642080 5.496896 7.045724 6.845638 6.659887 2.814113 2.502233 2.788142 3.978433 4.548831 4.396435 5.713329 1.794131 1.785207 0.000000 C8H18NO4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1936609999999 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;8;4;5;6;7;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6257,-1.591,-.5331;-1.8553,-1.989,-.387;-2.1805,-.0033,.2226;-3.5342,-.1309,1.0576;-2.6807,.8414,-1.0517;3.7727,1.5816,-.3086;-1.0121,.6091,.9277;1.5614,1.7417,.1605;2.7193,-.2963,.8;.8545,-1.4849,-1.0075;-.0479,-2.1529,.0205;3.9713,-.5425,1.6376;2.7373,1.0926,.1641;1.417,3.0634,-.4315;-4.2606,1.0528,1.5086;-1.742,1.2608,-2.0774;1.8302,-.4083,1.422;.7769,-1.9865,-1.9741;.596,-.4369,-1.1563;.1003,-1.7596,1.0239;.1156,-3.2314,.045;3.922,-1.5201,2.1215;4.8745,-.4951,1.0255;4.0505,.2243,2.4137;.7272,1.2865,.5248;.4103,3.4265,-.2269;1.5765,3.0346,-1.5136;2.139,3.7603,.0009;-3.5941,1.7177,2.0608;-4.6968,1.5668,.6513;-5.0442,.6802,2.165;-1.3053,.3885,-2.569;-2.3249,1.8341,-2.7957;-.9613,1.8873,-1.6448; 0.5789680 0.2392537 0.2032228 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= 810 RedAO= T EigKep= 8.22D-06 NBF= 810 NBsUse= 810 1.00D-06 EigRej= -1.00D+00 NBFU= 810 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= 897 897 897 897 897 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1809.51173902553 -1809.59543439677 -0.083695371245 -1809.59434862561 0.001085771169 -1809.59728270892 -0.002934083311 -1809.59731810147 -0.000035392555 -1809.59732988288 -0.000011781410 -1809.59733078612 -0.000000903236 -1809.59733086411 -0.000000077992 -1809.59733087385 -0.000000009745 -1809.59733087412 -0.000000000266 -1809.59733087428 -0.000000000161 -1809.59733087 11 1.804753280028e+03 -7.632681237351e+03 2.340379626368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245060881 LenY= 4244239139 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. PT13841.400S 2024-01-15T17:10:38.000 -88.86570 -88.84590 -77.18442 -19.16809 -19.16624 -19.10762 -19.09111 -14.33456 -10.27081 -10.22682 -10.22597 -10.21309 -10.21009 -10.20302 -10.19224 -10.16201 -7.95151 -7.93075 -6.66209 -5.91463 -5.91156 -5.90652 -5.89435 -5.89116 -5.88512 -4.82490 -4.82428 -4.82275 -1.09083 -1.04309 -1.03638 -0.98607 -0.92039 -0.83188 -0.80056 -0.75481 -0.72673 -0.70998 -0.70560 -0.67053 -0.62812 -0.60093 -0.57829 -0.57143 -0.52487 -0.51000 -0.49770 -0.48702 -0.47950 -0.47620 -0.46434 -0.45956 -0.44916 -0.44694 -0.44027 -0.42885 -0.42092 -0.40876 -0.40085 -0.39145 -0.38563 -0.37907 -0.36945 -0.36846 -0.36592 -0.36215 -0.34333 -0.33750 -0.32813 -0.31559 -0.31374 -0.31076 -0.27185 -0.26821 -0.26299 -0.23286 -0.02028 -0.01070 -0.00290 0.00520 0.01096 0.01501 0.02052 0.02518 0.03212 0.03456 0.04059 0.04159 0.04530 0.04829 0.04918 0.05531 0.05725 0.06329 0.06479 0.06998 0.07159 0.07575 0.08340 0.08595 0.08863 0.08924 0.09576 0.09740 0.10449 0.10557 0.11276 0.11545 0.11775 0.11937 0.12160 0.12874 0.12909 0.13058 0.13831 0.14033 0.14260 0.14943 0.15276 0.15621 0.15740 0.16289 0.16467 0.17071 0.17320 0.17481 0.18015 0.18437 0.18702 0.19100 0.19372 0.20024 0.20270 0.20492 0.20638 0.20997 0.21414 0.21751 0.22117 0.22602 0.22929 0.23369 0.23699 0.24261 0.24500 0.24701 0.25252 0.25403 0.25863 0.26215 0.26645 0.27214 0.27233 0.27917 0.28007 0.28422 0.29127 0.29251 0.29473 0.29837 0.30223 0.30434 0.31163 0.31400 0.31544 0.31758 0.32281 0.32703 0.32812 0.33329 0.33501 0.33732 0.34320 0.34901 0.35024 0.35253 0.35859 0.36483 0.36829 0.37028 0.37610 0.38041 0.38149 0.38510 0.38988 0.39464 0.39961 0.40570 0.41111 0.41487 0.42444 0.42722 0.43376 0.44090 0.44501 0.45062 0.45965 0.46176 0.46973 0.47230 0.47868 0.48538 0.48775 0.49143 0.49652 0.50491 0.50968 0.51303 0.51722 0.52727 0.53400 0.53514 0.53797 0.54146 0.54837 0.54922 0.55364 0.56051 0.56991 0.57822 0.58166 0.58546 0.59438 0.60111 0.61118 0.61294 0.61779 0.62297 0.62751 0.63597 0.63775 0.64459 0.65189 0.65483 0.65971 0.66890 0.67362 0.67963 0.68171 0.68572 0.68718 0.69256 0.69542 0.70143 0.70463 0.71493 0.71934 0.72271 0.72519 0.72882 0.73209 0.74241 0.74715 0.75715 0.75923 0.76518 0.77337 0.78484 0.79083 0.80124 0.80264 0.80951 0.81190 0.81707 0.83098 0.83354 0.84464 0.84913 0.85379 0.85798 0.86785 0.88148 0.88500 0.88805 0.90491 0.90932 0.91836 0.92550 0.93162 0.93468 0.94098 0.95315 0.96026 0.96228 0.96678 0.96920 0.97892 0.97999 0.98439 0.99122 0.99329 1.00059 1.00389 1.01271 1.02566 1.02716 1.03178 1.03663 1.04100 1.05406 1.05617 1.05880 1.06416 1.06633 1.07008 1.07435 1.08633 1.09018 1.09471 1.10274 1.10421 1.11165 1.11529 1.12010 1.12581 1.12767 1.13161 1.13484 1.14238 1.14461 1.15370 1.15669 1.16904 1.17631 1.18150 1.18394 1.18811 1.19231 1.19901 1.20059 1.20900 1.21829 1.21955 1.22492 1.22898 1.23492 1.24117 1.24499 1.25121 1.25762 1.26748 1.27244 1.27821 1.29106 1.29529 1.30202 1.30466 1.31164 1.31740 1.32712 1.33259 1.33687 1.34138 1.34710 1.35317 1.35709 1.37162 1.37485 1.38138 1.39419 1.39724 1.40270 1.40609 1.41421 1.42045 1.42480 1.43230 1.43674 1.44343 1.44577 1.45836 1.46759 1.47175 1.47445 1.49115 1.50310 1.50648 1.51433 1.52131 1.52832 1.53540 1.53698 1.54970 1.55292 1.56354 1.57583 1.58261 1.59448 1.61827 1.62149 1.62669 1.63451 1.64127 1.65550 1.67932 1.69340 1.70668 1.71108 1.72776 1.73509 1.75807 1.76351 1.77654 1.79960 1.80265 1.81000 1.82378 1.82762 1.83665 1.85095 1.86389 1.87391 1.88050 1.88674 1.90147 1.90835 1.91861 1.91975 1.93020 1.93412 1.94263 1.95576 1.96462 1.97312 1.98135 1.98281 1.99644 2.00341 2.01650 2.02224 2.03237 2.03753 2.04228 2.04723 2.05330 2.06582 2.07685 2.08464 2.09074 2.09756 2.10363 2.11316 2.13397 2.13869 2.14165 2.14497 2.16318 2.17705 2.19411 2.20224 2.21631 2.22544 2.23604 2.24577 2.26905 2.27871 2.28465 2.29536 2.30706 2.32244 2.34214 2.35878 2.37544 2.38114 2.38559 2.41281 2.41670 2.43453 2.45945 2.47047 2.48781 2.50255 2.51730 2.53928 2.56247 2.58982 2.62893 2.66028 2.69150 2.73784 2.74717 2.75670 2.77537 2.78641 2.79805 2.80938 2.81599 2.83194 2.83815 2.84264 2.85340 2.87189 2.89633 2.90600 2.92454 2.93065 2.93304 2.93900 2.94678 2.94899 2.95984 2.96460 2.98265 2.99827 3.01190 3.02064 3.03616 3.04758 3.05393 3.07035 3.08951 3.09800 3.10547 3.11614 3.11768 3.14185 3.15869 3.16010 3.18312 3.20283 3.20991 3.23727 3.24636 3.26271 3.27676 3.28987 3.29424 3.30030 3.30743 3.31548 3.32275 3.32996 3.33634 3.34823 3.35987 3.37486 3.37897 3.38436 3.39370 3.41138 3.41448 3.42922 3.44353 3.46561 3.47678 3.49914 3.51162 3.52229 3.53505 3.54392 3.54922 3.55412 3.56369 3.57044 3.57600 3.58949 3.61427 3.61732 3.62333 3.63347 3.64709 3.64879 3.67985 3.69051 3.71396 3.72842 3.74674 3.75216 3.76289 3.77815 3.78239 3.79118 3.79720 3.82683 3.85154 3.86501 3.86649 3.88185 3.89549 3.90258 3.90661 3.93857 3.94938 3.98182 3.99631 4.01812 4.08060 4.11487 4.12061 4.12791 4.14854 4.15220 4.16250 4.18414 4.19242 4.19732 4.23550 4.24628 4.26821 4.28462 4.29062 4.29860 4.30958 4.32360 4.32686 4.34082 4.34491 4.35830 4.36521 4.37296 4.38299 4.38897 4.39324 4.41209 4.41731 4.42713 4.43905 4.44316 4.46354 4.47011 4.47741 4.48911 4.49267 4.50026 4.50745 4.51915 4.54317 4.56191 4.57117 4.59242 4.61246 4.62924 4.63639 4.65956 4.67009 4.69070 4.69463 4.71222 4.73175 4.74485 4.76414 4.77743 4.79442 4.83643 4.84031 4.84664 4.87917 4.91081 4.93801 4.95354 4.95897 4.98058 4.98541 5.01496 5.02693 5.05158 5.06854 5.09794 5.10013 5.10684 5.12830 5.14618 5.16381 5.16640 5.20405 5.21964 5.23778 5.24859 5.26718 5.30183 5.33062 5.34913 5.38500 5.39605 5.40212 5.41693 5.43086 5.45109 5.46743 5.48579 5.50126 5.55162 5.56092 5.57817 5.58866 5.60182 5.60336 5.62859 5.63746 5.64273 5.65714 5.68469 5.72794 5.73736 5.76077 5.78305 5.78739 5.78867 5.79638 5.80025 5.81759 5.82356 5.82597 5.85676 5.87866 5.88962 5.96397 5.97807 6.06834 6.19347 6.28513 6.32986 6.33358 6.39302 6.47358 6.75181 6.92972 7.16080 7.17047 7.20258 7.26005 7.26616 7.27747 7.27987 7.28280 7.32738 7.32775 7.35701 7.35965 7.37362 7.39785 7.44725 7.52962 7.61363 7.63700 7.65415 7.73152 7.73428 7.79922 7.82643 7.87293 7.90420 7.91729 7.93137 7.93948 7.95424 7.99268 8.05128 8.06394 8.09963 8.10640 8.11688 8.13512 8.16056 8.19177 8.26978 8.30836 8.39989 8.49547 8.58826 10.40533 10.62355 10.82498 11.17773 11.34604 14.15631 14.22074 14.27074 14.37128 14.37932 14.39346 14.40449 14.42183 14.42921 14.43578 14.46739 14.47902 14.48619 14.51961 14.60789 14.67833 14.69508 14.78832 14.83679 14.87035 14.89927 15.08456 15.09755 17.50686 17.57321 17.77116 17.91189 17.95042 17.99188 24.10409 24.25136 24.26607 24.27885 24.39456 24.42254 24.46954 25.15528 36.17302 50.11051 50.13131 50.15416 50.44514 164.36989 189.33801 189.50773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.461721 -0.471983 0.955772 -0.444735 -0.535645 -0.908156 -0.654489 -0.831240 -0.066182 -0.364606 -0.106169 -0.320245 0.945697 -0.119519 -0.122998 -0.128352 0.191159 0.191103 0.304766 0.217453 0.182467 0.160688 0.183210 0.167688 0.438538 0.159670 0.165765 0.151366 0.182035 0.183912 0.169084 0.187965 0.161543 0.236159 -0.00000 -7.8694 0.6548 0.1255 7.8976 -141.8290 -114.9133 -112.0390 -17.4402 6.3555 -0.5652 -18.9019 8.0138 10.8881 -17.4402 6.3555 -0.5652 -208.3917 24.0669 -6.5518 -35.0979 2.4425 64.0492 -21.9348 12.4926 -4.9992 -1.9943 -5024.4141 -1703.9470 -777.7332 -331.8283 -25.4514 -16.2761 0.2475 2.0417 -16.2991 -1206.4506 -874.5418 -413.6153 49.0112 6.1830 -38.3775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON14 APULGAR 2024-01-15T00:00:00.000 0 Single Point Vamidothion CONF308 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1809.5973309 RMSD=6.259e-09 Dipole=-3.0163138,-0.1714424,0.7258147 Quadrupole=-11.8569504,4.0889315,7.7680189,-15.1338852,-1.0276369,0.9867908 PG=C01 [X(C8H18N1O4P1S2)] 0 2.4460976208 -0.6219613777 -1.7754721541 0 -1.9217373183 -1.5142845794 -1.1548739483 0 -2.0732643681 -0.3891448869 0.6146964269 0 -3.2338538169 -1.1561466846 1.3962773256 0 -2.8005222063 1.0030670689 0.2680030318 0 3.6853441865 1.8249741724 0.2014075221 0 -0.7735107404 -0.2241460144 1.3364115696 0 1.6177408207 1.4141889872 1.0331284528 0 2.8347488871 -0.4364710464 0.0346565422 0 0.6184831574 -0.4395941037 -1.7668494419 0 -0.0734288555 -1.6960460279 -1.2567749216 0 4.2238013262 -1.0103949628 0.3007421754 0 2.7555507842 1.0379551313 0.4265874839 0 1.3867777925 2.7913197853 1.4434508921 0 -3.8280806893 -0.5984750083 2.6078863465 0 -2.0781292075 2.0692798903 -0.4032979786 0 2.0866672454 -1.0077318502 0.5858816838 0 0.3368617186 -0.2362305822 -2.8018120566 0 0.358783699 0.4371995109 -1.1742335026 0 0.2822823584 -1.9985489308 -0.2742457664 0 0.0675694879 -2.5296124642 -1.9465224141 0 4.2510859818 -2.0748072658 0.0586190429 0 4.9863152441 -0.4937845921 -0.2860850933 0 4.4745554336 -0.8895259507 1.3586004072 0 0.8639282488 0.7429771954 1.1633884629 0 0.4501988146 2.8350400967 1.9984597728 0 1.3246533226 3.4593488532 0.5790450724 0 2.1963435233 3.1423840706 2.0878097255 0 -3.0494173094 -0.3527985386 3.3322374234 0 -4.4161743763 0.2851762981 2.3573078473 0 -4.4717797312 -1.3816772961 3.0028352225 0 -1.7688410141 1.7463877563 -1.3999959467 0 -2.7806637315 2.896301184 -0.4863474268 0 -1.2125870947 2.3719956981 0.1868568437