Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Terbufos CONF393 octanol EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 488 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C9H21O2PS3)] C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 267.2638609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8961,.3099,1.1944;-.0268,-1.0236,-.8199;-2.7133,.3368,-2.0981;-1.6934,.1702,-.4757;-2.4366,-.3928,.8223;-1.1598,1.516,.2034;3.5249,-.2493,.5337;3.4252,-.6614,-.9275;4.4166,.9815,.671;4.072,-1.3906,1.3804;.7833,-1.0496,.8259;-3.4721,-1.391,.7503;-.4293,2.4744,-.5845;-2.9539,-2.7696,.4198;-.0302,3.6163,.3115;2.83,-1.5655,-1.0634;2.9947,.1267,-1.5451;4.4248,-.8803,-1.3118;5.4276,.7393,.337;4.4866,1.3218,1.7059;4.0557,1.8127,.0632;4.1873,-1.0958,2.4238;3.4303,-2.2728,1.3482;5.0531,-1.6951,1.0067;1.3022,-2.0071,.8813;.0167,-1.075,1.5995;-3.9295,-1.3795,1.7385;-4.2279,-1.075,.0284;.4528,1.9968,-1.017;-1.0637,2.8234,-1.4025;-3.7757,-3.4808,.5158;-2.5783,-2.8388,-.6008;-2.1639,-3.0812,1.1039;-.9,4.1098,.7461;.6243,3.2835,1.1169;.5125,4.356,-.2777; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5807406/Gau-3542391.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5807406/" chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF393/opt-b #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 Terbufos CONF393 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8446 1.795 2.0788 1.8346 1.9235 1.5982 1.5991 1.4401 1.4398 1.5215 1.526 1.5227 1.0909 1.0899 1.0931 1.092 1.0917 1.0911 1.0904 1.0914 1.0931 1.0904 1.0894 1.5094 1.089 1.0919 1.5054 1.0924 1.0924 1.091 1.0897 1.0905 1.0904 1.0899 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.1396 102.334 109.5805 107.7568 106.625 117.9684 117.534 96.1271 122.5466 119.8064 111.6078 103.8434 110.1981 110.0667 110.7672 110.1551 112.3201 111.9784 109.386 108.2481 106.8104 107.8735 109.5514 111.9704 111.7795 107.4423 107.7457 108.168 111.5563 112.2264 109.9451 107.9978 107.9107 107.0033 116.5619 111.077 107.9466 105.5526 109.0646 106.1574 113.4028 104.4402 109.275 110.6411 110.9275 107.8319 108.2854 109.5962 109.1324 110.6869 110.9335 108.1879 108.5118 112.418 111.8563 107.5001 107.7153 108.6418 111.6546 111.5534 108.9638 108.8266 107.7871 107.9143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 53.7691 172.3041 -69.7406 -87.5979 33.3282 149.3243 -179.9067 -50.3696 51.9041 -85.5725 150.6151 36.9244 -90.4332 34.2107 159.9017 71.9672 -51.4057 -177.4131 72.7515 -166.7118 -51.5583 -178.8169 -57.9825 60.3248 -67.7361 54.3173 173.8472 177.513 -60.4336 59.0963 55.4505 177.5039 -62.9662 177.8552 58.76 -62.7911 -62.5543 178.3505 56.7993 59.8701 -59.2251 179.2238 -58.334 63.0192 -178.0115 177.6687 -60.9781 57.9912 55.658 177.0111 -64.0195 172.5671 -68.6712 53.8788 55.6054 174.3671 -63.0829 -64.0245 54.7372 177.2872 -60.2819 61.7328 -179.2268 179.563 -58.4223 60.6181 59.4524 -178.5329 -59.4925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 503 A 488 A 764 503 1712.8688841052 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.19D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Berny optimization. local minimum Step number 15 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00420 0.00456 0.00465 0.00531 0.00622 0.00698 0.00832 0.00992 0.01319 0.01826 0.01906 0.02563 0.04679 0.05257 0.05395 0.05439 0.05475 0.05522 0.05588 0.05645 0.05726 0.05754 0.05762 0.05782 0.05809 0.05970 0.05979 0.06063 0.06935 0.07878 0.08615 0.11197 0.11710 0.12600 0.12822 0.13323 0.13558 0.13950 0.14776 0.14968 0.15342 0.15957 0.15988 0.15993 0.15999 0.16000 0.16000 0.16003 0.16011 0.16025 0.16038 0.16064 0.16107 0.16163 0.16239 0.16816 0.17209 0.18397 0.20997 0.22042 0.22300 0.23235 0.23653 0.24539 0.25074 0.25550 0.26339 0.28414 0.29065 0.30022 0.30216 0.30543 0.31512 0.31939 0.34431 0.34476 0.34494 0.34525 0.34566 0.34588 0.34616 0.34641 0.34681 0.34708 0.34714 0.34757 0.34768 0.34789 0.34813 0.34830 0.34861 0.34878 0.34894 0.34982 0.35822 0.37442 0.39958 0.40805 0.43337 0.49938 0.52273 -4.18269655e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.55423 3.43016 4.00024 3.52740 3.69330 3.04260 3.04517 2.76753 2.76548 2.89319 2.89934 2.89450 2.06477 2.06362 2.07058 2.06861 2.06742 2.06632 2.06467 2.06589 2.07078 2.05935 2.05775 2.86151 2.05949 2.06394 2.85329 2.06385 2.06529 2.06804 2.06298 2.06548 2.06527 2.06435 2.06740 1.81228 1.76053 1.93254 1.87022 1.86485 2.05326 2.04855 1.66914 2.16647 2.12200 1.93954 1.81683 1.92146 1.92578 1.93136 1.92600 1.95243 1.95017 1.90248 1.89535 1.87103 1.88973 1.90386 1.95015 1.94715 1.88012 1.88529 1.89498 1.94289 1.95246 1.91048 1.89227 1.88958 1.87384 2.05817 1.93174 1.87576 1.83057 1.87988 1.88078 1.96174 1.80279 1.89555 1.94656 1.95275 1.89753 1.87116 1.89158 1.89300 1.94691 1.94950 1.90971 1.89614 1.95145 1.93646 1.88719 1.89092 1.90011 1.93507 1.93438 1.90462 1.90249 1.89294 1.89341 0.95479 3.02764 -1.19130 -1.54260 0.56430 2.61382 -3.06845 -0.80837 0.96465 -1.51196 2.61275 0.61269 -1.59281 0.59647 2.77770 1.17077 -1.01043 3.08803 1.35155 -2.83118 -0.81865 3.10799 -1.07142 1.00034 -1.17507 0.95421 3.04207 3.10199 -1.05192 1.03594 0.96531 3.09459 -1.10074 3.10068 1.02387 -1.10114 -1.10027 3.10611 0.98110 1.03956 -1.03725 3.12092 -1.02102 1.09909 -3.10936 3.11128 -1.05179 1.02295 0.97473 3.09485 -1.11360 3.01223 -1.18960 0.93532 0.99700 3.07837 -1.07990 -1.13273 0.94863 3.07355 -1.05386 1.06142 -3.13773 -3.12214 -1.00686 1.07718 1.01762 3.13290 -1.06625 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00004 -0.00005 -0.00000 -0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00005 -0.00005 -0.00004 0.00003 0.00005 0.00002 -0.00012 -0.00013 -0.00012 -0.00002 -0.00003 0.00002 -0.00027 -0.00030 -0.00026 0.00013 0.00014 0.00009 0.00009 0.00010 0.00011 -0.00045 -0.00045 -0.00046 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00013 -0.00012 -0.00013 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00003 3.55425 3.43012 4.00027 3.52742 3.69327 3.04257 3.04516 2.76758 2.76553 2.89319 2.89933 2.89449 2.06477 2.06362 2.07058 2.06861 2.06742 2.06633 2.06468 2.06589 2.07078 2.05936 2.05776 2.86149 2.05949 2.06394 2.85327 2.06385 2.06529 2.06805 2.06298 2.06548 2.06527 2.06435 2.06741 1.81228 1.76053 1.93254 1.87018 1.86484 2.05328 2.04856 1.66916 2.16648 2.12199 1.93954 1.81682 1.92145 1.92578 1.93136 1.92601 1.95243 1.95018 1.90248 1.89535 1.87102 1.88973 1.90387 1.95016 1.94716 1.88012 1.88528 1.89498 1.94290 1.95246 1.91049 1.89227 1.88957 1.87382 2.05819 1.93174 1.87579 1.83056 1.87986 1.88073 1.96169 1.80279 1.89552 1.94660 1.95277 1.89754 1.87115 1.89154 1.89300 1.94693 1.94950 1.90973 1.89616 1.95145 1.93645 1.88719 1.89091 1.90011 1.93508 1.93440 1.90462 1.90249 1.89293 1.89339 0.95474 3.02759 -1.19134 -1.54257 0.56435 2.61384 -3.06857 -0.80850 0.96453 -1.51198 2.61272 0.61272 -1.59308 0.59617 2.77744 1.17090 -1.01029 3.08813 1.35164 -2.83108 -0.81854 3.10754 -1.07187 0.99988 -1.17509 0.95420 3.04205 3.10197 -1.05192 1.03593 0.96528 3.09457 -1.10076 3.10069 1.02388 -1.10113 -1.10026 3.10611 0.98110 1.03957 -1.03724 3.12093 -1.02103 1.09909 -3.10937 3.11128 -1.05178 1.02295 0.97473 3.09485 -1.11361 3.01215 -1.18967 0.93525 0.99694 3.07831 -1.07996 -1.13286 0.94851 3.07343 -1.05388 1.06141 -3.13776 -3.12212 -1.00683 1.07719 1.01759 3.13288 -1.06628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001182 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.846187e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8808 1.8152 2.1168 1.8666 1.9544 1.6101 1.6114 1.4645 1.4634 1.531 1.5343 1.5317 1.0926 1.092 1.0957 1.0947 1.094 1.0935 1.0926 1.0932 1.0958 1.0898 1.0889 1.5142 1.0898 1.0922 1.5099 1.0921 1.0929 1.0944 1.0917 1.093 1.0929 1.0924 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8361 100.8711 110.7266 107.1559 106.8478 117.6431 117.3733 95.6346 124.1298 121.5815 111.1276 104.0964 110.0914 110.339 110.6589 110.3516 111.8659 111.7364 109.0041 108.5955 107.2023 108.2737 109.0832 111.7356 111.5636 107.723 108.0192 108.5745 111.3194 111.8675 109.4626 108.4193 108.2651 107.363 117.9245 110.6803 107.4729 104.8837 107.7093 107.7605 112.3995 103.2924 108.6069 111.5299 111.8843 108.7205 107.2093 108.3798 108.4611 111.5496 111.6979 109.4185 108.641 111.8096 110.9507 108.128 108.3418 108.8682 110.8712 110.8318 109.1269 109.0047 108.4572 108.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 54.7054 173.471 -68.2565 -88.3847 32.3323 149.7607 -175.8092 -46.3162 55.2704 -86.629 149.6994 35.1047 -91.2611 34.1754 159.1507 67.0803 -57.8933 176.9313 77.4383 -162.2148 -46.9049 178.0749 -61.3876 57.3152 -67.3266 54.6722 174.2975 177.7309 -60.2704 59.355 55.3083 177.307 -63.0677 177.6559 58.6636 -63.0906 -63.0407 177.967 56.2128 59.5623 -59.43 178.8158 -58.5003 62.9735 -178.1531 178.2634 -60.2629 58.6105 55.848 177.3218 -63.8048 172.5878 -68.1588 53.5901 57.1242 176.3775 -61.8736 -64.9007 54.3527 176.1016 -60.3815 60.8147 -179.7787 -178.8852 -57.6889 61.7176 58.3054 179.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0437572383 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8961,.3099,1.1944;-.0268,-1.0236,-.8199;-2.7133,.3368,-2.0981;-1.6934,.1702,-.4757;-2.4366,-.3928,.8223;-1.1598,1.5161,.2034;3.5249,-.2493,.5337;3.4252,-.6614,-.9275;4.4166,.9815,.671;4.072,-1.3906,1.3804;.7833,-1.0496,.8259;-3.4721,-1.391,.7503;-.4293,2.4744,-.5845;-2.9539,-2.7697,.4198;-.0302,3.6163,.3115;2.83,-1.5655,-1.0634;2.9947,.1267,-1.5451;4.4248,-.8803,-1.3118;5.4276,.7393,.337;4.4866,1.3218,1.7059;4.0557,1.8127,.0632;4.1873,-1.0957,2.4238;3.4303,-2.2728,1.3482;5.0531,-1.6951,1.0067;1.3022,-2.0071,.8813;.0167,-1.075,1.5995;-3.9295,-1.3795,1.7385;-4.2279,-1.075,.0284;.4528,1.9968,-1.017;-1.0637,2.8234,-1.4025;-3.7757,-3.4808,.5157;-2.5783,-2.8388,-.6008;-2.1639,-3.0812,1.1039;-.9,4.1097,.7461;.6243,3.2835,1.1169;.5125,4.356,-.2778; 0.000000 3.087576 0.000000 5.664585 3.271336 0.000000 3.961492 2.078828 1.923526 0.000000 4.405034 2.983634 3.022823 1.598155 0.000000 3.431525 2.963267 3.016794 1.599128 2.378417 0.000000 1.844575 3.878990 6.795974 5.331644 5.970255 5.017224 0.000000 2.790060 3.472642 6.328351 5.205448 6.123344 5.200305 1.521500 0.000000 2.660487 5.097727 7.675856 6.269428 6.991291 5.621475 1.526014 2.497396 0.000000 2.767808 4.666474 7.818156 6.254713 6.608234 6.099636 1.522736 2.505327 2.499755 0.000000 1.795048 1.834593 4.764252 3.052309 3.286236 3.278089 2.870952 3.194538 4.165345 3.352462 0.000000 5.648672 3.804070 3.416793 2.665382 1.440083 3.754556 7.092888 7.135894 8.238130 7.570349 4.269767 0.000000 3.640990 3.528927 3.475207 2.630393 3.772139 1.439754 4.929972 4.980767 5.223755 6.249810 3.984728 5.097214 0.000000 5.797072 3.626818 4.005933 3.321702 2.465573 4.651117 6.952765 6.852298 8.273991 7.224125 4.134071 1.509447 5.906117 0.000000 3.927174 4.775894 4.874494 3.906626 4.703731 2.387256 5.256553 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4.099379 1.088916 3.488682 4.210353 3.447642 4.938377 3.927138 4.534519 5.322982 5.886017 5.108327 5.246613 4.267142 3.644099 5.138594 1.759907 0.000000 6.014754 4.751126 4.401890 3.528396 2.016554 4.279230 7.611860 7.903396 8.713192 7.928746 4.768423 1.089836 5.730269 2.166090 6.445611 7.371876 7.898710 8.955042 9.672925 8.760680 8.773941 8.013294 7.340627 8.953642 5.303346 3.860035 0.000000 6.367403 4.312555 2.992997 2.888133 2.087683 4.050774 7.839562 7.802947 8.971830 8.361738 5.017386 1.092191 5.338394 2.172261 6.338180 7.208599 7.630834 8.840802 9.892989 9.214566 8.889574 8.655774 7.769805 9.315279 5.597205 4.401009 1.773326 0.000000 3.116212 3.081037 3.954682 2.937282 4.183175 2.083823 4.148695 4.025070 4.510630 5.534032 3.548739 5.548630 1.092145 6.119294 2.164246 4.282994 3.250350 4.969798 5.402946 4.988516 3.873515 5.970099 5.711893 6.274586 4.484066 4.007392 6.184805 5.795322 0.000000 4.714817 3.982454 3.174032 2.909103 4.211202 2.085423 5.913901 5.715565 6.265806 7.254086 4.829775 5.435402 1.092905 6.308452 2.166658 5.840409 4.889981 6.646675 7.158603 6.679416 5.564864 7.659363 7.337171 8.027126 5.824641 5.026211 6.057068 5.368183 1.783505 0.000000 6.777194 4.770417 4.896312 4.401743 3.399988 5.703828 7.947476 7.937237 9.307613 8.018944 5.094334 2.133058 7.029312 1.094361 8.072195 7.127830 8.092933 8.863692 10.103241 9.538334 9.507641 8.304759 7.178223 8.894904 5.192387 4.457781 2.467278 2.523672 7.186466 7.274689 0.000000 5.693674 3.195577 3.698825 3.217100 2.824803 4.708284 6.704682 6.466615 8.084430 6.954516 3.952020 2.170950 5.849650 1.091681 7.074291 5.629245 6.542072 7.380504 8.833519 8.472370 8.210068 7.421250 6.158448 7.772186 4.081868 3.631436 3.080162 2.504339 5.841459 6.053303 1.769980 0.000000 5.168766 3.653999 4.861038 3.717770 2.702150 4.812768 6.310309 6.464990 7.669954 6.307524 3.498903 2.161296 6.110433 1.093005 7.071974 5.719114 6.731233 7.397496 8.461121 7.851853 7.958475 6.543773 5.491958 7.218325 3.541712 2.822135 2.531236 3.078865 6.118755 6.583852 1.773444 1.777127 0.000000 4.919405 5.484805 5.029836 4.187225 4.747888 2.650521 6.435354 6.806993 6.451501 7.675824 5.539854 6.070356 2.156388 7.203687 1.092896 7.130938 6.147886 7.753548 7.466948 6.460610 5.783700 7.734430 7.925008 8.555776 6.618913 5.425809 6.279798 6.198672 3.072592 2.507916 8.134154 7.310584 7.292903 0.000000 3.425163 4.871366 5.554033 4.208831 4.728300 2.653272 4.867253 5.466092 4.768917 6.081589 4.472886 6.176630 2.155525 7.042998 1.092405 5.924160 4.943799 6.375014 5.807859 4.697441 4.183887 6.073080 6.454837 6.942217 5.481497 4.505809 6.409244 6.575188 2.500685 3.073816 8.059720 7.138986 6.881539 1.779140 0.000000 4.645792 5.499992 5.593543 4.788791 5.714015 3.347911 5.739138 5.967887 5.484486 7.147992 5.607034 7.122886 2.135221 8.028511 1.094021 6.493966 5.170837 6.770926 6.383111 5.638481 4.619178 7.314113 7.569224 7.869333 6.602161 5.824253 7.503845 7.293993 2.501193 2.499738 9.046949 7.947840 8.039501 1.774368 1.774273 0.000000 C9H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0469,.0441,-.8625;.2865,-.7877,1.091;3.2529,.7367,1.4161;1.8457,.2812,.1385;2.2671,-.5582,-1.1692;1.1559,1.4941,-.6675;-3.5534,-.3903,.1763;-3.2044,-.4263,1.6666;-4.5457,.7439,-.1118;-4.1343,-1.7338,-.2752;-.8084,-1.187,-.3671;3.3183,-1.5777,-1.1877;.4945,2.5987,.0284;2.8619,-2.8882,-.5819;.0106,3.565,-1.026;-2.5291,-1.251,1.9066;-2.7448,.5076,1.997;-4.1225,-.5806,2.2444;-5.4788,.5483,.426;-4.7836,.8131,-1.1774;-4.159,1.7106,.2222;-4.4157,-1.7103,-1.3307;-3.4277,-2.5542,-.1243;-5.0299,-1.9609,.314;-1.2867,-2.1312,-.1077;-.1637,-1.3662,-1.2262;3.5448,-1.6848,-2.2484;4.1992,-1.1792,-.6797;-.3351,2.1915,.6104;1.2171,3.065,.7028;3.6407,-3.6394,-.7458;2.6947,-2.8015,.4934;1.9413,-3.2382,-1.0557;.8471,3.9505,-1.6143;-.7036,3.0823,-1.697;-.4873,4.4082,-.538; 0.5706621 0.2375530 0.2022465 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= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 488 RedAO= T EigKep= 1.36D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. 1 -1.66478415e+00 -1.08989676e+00 -5.01125972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004021399 0.009415646 0.007618816 0.003826972 -0.008214530 -0.010125773 -0.009875289 0.001619780 -0.013282650 0.002963350 -0.000750680 0.002755258 0.002490681 0.003534900 0.006506806 -0.002332643 0.001810332 0.007486739 0.003942864 -0.000857401 -0.000758930 -0.000066221 -0.001891909 -0.005346834 0.003421345 0.003950094 0.000306641 0.002219949 -0.004472131 0.002419801 -0.001074653 -0.005840356 0.005927691 -0.010111622 -0.007018222 0.001798392 0.006239404 0.008719462 -0.006447421 0.000803900 -0.003868587 -0.001263417 0.001108025 0.002475952 0.002012205 -0.000583232 -0.001020279 0.000346517 -0.000686338 0.001291610 -0.000517806 0.001906741 -0.000346073 -0.000114699 0.001560623 -0.000880359 -0.000586120 -0.000075695 0.000222392 0.001764484 -0.000781460 0.001055258 -0.001202606 0.000007712 0.000909423 0.001449558 -0.001222505 -0.000915870 -0.000429175 0.001706010 -0.000213314 -0.001038635 0.000768288 -0.000082498 -0.000906036 -0.001142695 0.001146192 -0.000385300 0.000509708 0.001122132 0.001450801 -0.000076293 0.001108367 -0.000659361 0.000352263 -0.001689570 0.000708565 -0.001477753 -0.000158227 -0.000005164 -0.002154624 -0.001240602 0.000313463 0.000608126 0.000518061 -0.001153152 0.001615900 0.000800384 0.001363290 -0.002256754 -0.000222951 0.000595611 0.000537313 -0.001632432 0.001102085 0.001350002 0.001616005 -0.001703645 0.013282650 0.003544586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2042.36305687197 -2042.36305787725 -0.000001005286 -2042.36305787976 -0.000000002512 -2042.36305788949 -0.000000009728 -2042.36305788967 -0.000000000183 -2042.36305788981 -0.000000000132 -2042.36305788989 -0.000000000083 -2042.36305788981 0.000000000075 -2042.36305789 8 2.037771311960e+03 -8.212887678583e+03 2.442438132336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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) PT45281.900S 2023-11-28T13:05:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.112881 0.501247 -0.170494 -0.463567 -0.054407 -0.003060 0.473330 -0.554475 -0.610545 -0.657466 -0.785634 -0.237434 -0.234313 -0.534714 -0.560947 0.150452 0.170038 0.160908 0.162470 0.167146 0.165836 0.164388 0.154846 0.154390 0.246716 0.273641 0.187179 0.199616 0.202663 0.205102 0.164834 0.190677 0.163726 0.164386 0.165517 0.165066 -0.00000 -88.86106 -88.84033 -88.81460 -77.19393 -19.16252 -19.16107 -10.23267 -10.23151 -10.22891 -10.21528 -10.16137 -10.16017 -10.15968 -10.15854 -10.15809 -7.94776 -7.92671 -7.90245 -6.67614 -5.91136 -5.90780 -5.90179 -5.89067 -5.88680 -5.88047 -5.86683 -5.85919 -5.85894 -4.83815 -4.83792 -4.83633 -1.08381 -1.04059 -0.83864 -0.80667 -0.78213 -0.75800 -0.74128 -0.70588 -0.69043 -0.68870 -0.65749 -0.62546 -0.62270 -0.56223 -0.53454 -0.52015 -0.49831 -0.48660 -0.47593 -0.46452 -0.45211 -0.44302 -0.44171 -0.42834 -0.42412 -0.41141 -0.40041 -0.39167 -0.38957 -0.38828 -0.38316 -0.37374 -0.36777 -0.36312 -0.36067 -0.35099 -0.34113 -0.33867 -0.33645 -0.31817 -0.31036 -0.29633 -0.27132 -0.25461 -0.24891 -0.22914 -0.01760 -0.00830 0.00609 0.00725 0.01285 0.01983 0.02058 0.02448 0.03185 0.03233 0.03429 0.03924 0.04209 0.05092 0.05426 0.05554 0.05796 0.06026 0.06597 0.06811 0.07237 0.07662 0.07829 0.08002 0.08415 0.08768 0.08863 0.09148 0.09519 0.10219 0.10554 0.10757 0.10986 0.11427 0.11897 0.12279 0.12415 0.12878 0.13057 0.13220 0.13654 0.14084 0.14118 0.14736 0.15220 0.15357 0.15621 0.16308 0.16697 0.17155 0.17245 0.18059 0.18440 0.18906 0.19050 0.19461 0.19703 0.19946 0.20060 0.20603 0.21384 0.21619 0.21959 0.22384 0.22732 0.23200 0.23419 0.24089 0.24159 0.24717 0.25025 0.25135 0.25469 0.25574 0.25794 0.26434 0.26589 0.27069 0.27627 0.28376 0.28709 0.28822 0.30044 0.30591 0.30965 0.31982 0.32573 0.32936 0.33145 0.33756 0.33876 0.34506 0.34688 0.35351 0.35854 0.36032 0.37051 0.37741 0.38253 0.38602 0.39133 0.39318 0.40089 0.40547 0.41039 0.42086 0.42542 0.43378 0.44670 0.44877 0.46205 0.46986 0.48632 0.49728 0.50636 0.51205 0.51926 0.53256 0.53689 0.54007 0.54909 0.55762 0.55921 0.56658 0.57927 0.58508 0.58822 0.59876 0.60520 0.61680 0.62608 0.63492 0.64150 0.64635 0.64725 0.65945 0.66306 0.66738 0.66996 0.67561 0.68108 0.68669 0.69036 0.69584 0.70247 0.70738 0.71484 0.71987 0.72472 0.72786 0.73428 0.74760 0.75186 0.76049 0.76945 0.77900 0.78261 0.78607 0.79008 0.80605 0.82180 0.83033 0.84514 0.85002 0.85475 0.86209 0.87172 0.87950 0.88159 0.89146 0.89933 0.92201 0.92532 0.93665 0.94198 0.95222 0.96318 0.97061 0.98176 0.99876 1.00750 1.01775 1.02346 1.03781 1.04713 1.05548 1.06673 1.08350 1.10253 1.11683 1.12453 1.15048 1.17209 1.18352 1.19792 1.21602 1.24613 1.25118 1.25780 1.26908 1.27828 1.28793 1.31643 1.32902 1.37483 1.37693 1.41657 1.43350 1.45237 1.46179 1.46439 1.47033 1.47342 1.48000 1.48482 1.49489 1.52909 1.53595 1.54602 1.55105 1.55235 1.55638 1.56373 1.56709 1.57451 1.58160 1.60000 1.60661 1.61409 1.61750 1.62255 1.63294 1.63697 1.64281 1.64856 1.66368 1.66720 1.67503 1.68399 1.68947 1.69767 1.70687 1.71522 1.71967 1.72630 1.72896 1.73837 1.74312 1.75210 1.76018 1.77743 1.78655 1.79371 1.81182 1.83364 1.83693 1.83902 1.85317 1.86095 1.87744 1.88642 1.90409 1.91255 1.94306 1.95697 1.97637 1.97832 1.98597 1.99996 2.00290 2.01234 2.03544 2.05681 2.06860 2.08229 2.08814 2.10616 2.10935 2.12019 2.13711 2.15217 2.18049 2.19022 2.19943 2.23088 2.24980 2.28173 2.28731 2.31783 2.32253 2.32849 2.34935 2.42186 2.43203 2.44154 2.46621 2.47537 2.48148 2.49753 2.50030 2.50930 2.51453 2.52236 2.53004 2.53428 2.53850 2.54682 2.55520 2.56602 2.57401 2.58084 2.58527 2.58764 2.59475 2.60236 2.61186 2.63972 2.64513 2.64961 2.66084 2.66701 2.68584 2.69212 2.71097 2.72620 2.74467 2.75855 2.77707 2.78360 2.79777 2.81799 2.83919 2.85326 2.87236 2.88112 2.89391 2.92029 2.94074 2.95979 2.97971 3.00099 3.00806 3.03362 3.09196 3.09570 3.11028 3.16647 3.17473 3.20800 3.26122 3.26950 3.28955 3.32679 3.43266 3.68529 3.71387 3.77488 3.78141 3.78680 3.80542 3.81724 3.81900 3.82502 3.82739 3.82860 3.84260 3.84460 3.87739 3.97380 4.00490 4.22778 4.23093 4.25022 4.25536 5.07154 5.08657 5.10064 5.13243 5.43045 5.51311 7.15529 7.94686 7.98836 8.02363 13.92492 13.99393 14.00806 17.34982 17.37151 17.37488 17.41559 17.46141 17.47077 17.50743 17.55581 17.57768 23.73433 23.80546 23.84829 23.86712 23.94994 23.97376 23.97889 23.98174 23.98654 49.89448 49.90754 163.28296 189.14077 189.18313 189.21484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.082328 0.389211 -0.148946 -0.442743 -0.075604 -0.012039 0.455380 -0.556344 -0.598100 -0.648829 -0.688892 -0.206033 -0.216805 -0.545226 -0.562329 0.150360 0.169551 0.162117 0.163320 0.167364 0.165765 0.165017 0.154426 0.156030 0.240351 0.267240 0.189114 0.196726 0.204515 0.204374 0.167237 0.186970 0.163650 0.166538 0.166826 0.167478 -0.00000 -1.86740659e+00 -1.09050599e+00 -5.29385414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7465 -2.7718 -1.3456 5.6588 -119.4986 -111.2527 -132.9468 -7.9095 -13.0692 3.4076 1.7341 9.9800 -11.7141 -7.9095 -13.0692 3.4076 -58.9954 12.8996 -17.9773 9.5184 -45.2269 -24.9137 -4.3148 -5.4293 -10.7087 9.0860 -5069.9777 -1834.1020 -886.4154 -125.5936 -187.3383 -41.9665 15.1539 -58.3988 6.2596 -1164.1507 -1034.4934 -468.2045 15.9006 -38.4006 -21.0526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2042.3630579 1.961E-9 5.575E-6 4.5816719,6.1345283,-10.7162002,4.7590991,-8.2591473,-4.9093409 C01 [X(C9H21O2P1S3)] 1.7296698 -0.9089215 1.0671287 -0.000003184 -0.000007072 0.000000028 -0.000004546 -0.000001924 -0.000003160 0.000010601 -0.000000884 0.000012411 -0.000020757 0.000001298 -0.000004172 0.000017696 0.000004094 -0.000013588 0.000000261 -0.000011439 0.000010769 -0.000001449 0.000002948 0.000001266 -0.000000054 0.000002498 -0.000002102 -0.000000126 -0.000000717 -0.000000149 -0.000000201 0.000001207 -0.000002428 0.000011418 0.000013959 -0.000000197 -0.000014376 -0.000017103 0.000004803 0.000006100 0.000019486 -0.000004588 0.000002056 0.000004608 -0.000003991 -0.000007419 -0.000008043 0.000001824 0.000000169 0.000001442 -0.000002098 -0.000000235 0.000003121 -0.000000558 0.000000959 0.000003106 -0.000001356 0.000000225 0.000001490 0.000000253 -0.000000282 0.000000588 0.000001970 -0.000000799 0.000002710 0.000001257 0.000001292 -0.000001601 -0.000001072 0.000000422 -0.000001542 -0.000002424 0.000001830 -0.000000829 -0.000002099 -0.000000257 -0.000003155 -0.000000414 -0.000001674 -0.000005187 -0.000000586 -0.000000765 -0.000000688 -0.000001882 0.000002130 0.000000223 -0.000002299 -0.000001512 -0.000000334 0.000005008 -0.000001864 0.000000046 0.000003934 0.000001402 -0.000003591 -0.000002088 0.000001470 0.000000824 -0.000004387 0.000001933 -0.000002186 -0.000002342 -0.000001187 0.000000067 0.000005483 0.000000190 -0.000000024 0.000004780 0.000000535 0.000002603 0.000004195 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8881,.2909,1.1789;-.0392,-.9725,-.9755;-2.8849,.3656,-2.1335;-1.7453,.2074,-.5536;-2.409,-.3807,.7903;-1.2144,1.5732,.1168;3.5614,-.2846,.5415;3.4991,-.6149,-.9521;4.4865,.9151,.7842;4.0412,-1.498,1.3438;.7598,-1.0513,.7096;-3.4493,-1.4114,.81;-.4292,2.5457,-.6442;-2.8925,-2.7979,.564;-.1483,3.7103,.2748;2.8775,-1.4916,-1.1494;3.1139,.2236,-1.5361;4.5089,-.8468,-1.3087;5.5034,.6509,.477;4.5199,1.1936,1.8417;4.1738,1.7876,.2039;4.1189,-1.2648,2.4083;3.3722,-2.3545,1.2257;5.0307,-1.8042,.9861;1.2743,-2.0117,.7308;-.0358,-1.0843,1.4523;-3.8719,-1.3218,1.8105;-4.217,-1.1456,.0801;.4934,2.0621,-.9724;-1.0099,2.8515,-1.5181;-3.6914,-3.5289,.7225;-2.5254,-2.9122,-.4577;-2.079,-3.0214,1.259;-1.079,4.1736,.6119;.4247,3.3875,1.147;.4361,4.4608,-.2658; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization Terbufos CONF393 octanol EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8881,.2909,1.1789;-.0392,-.9725,-.9755;-2.8849,.3656,-2.1335;-1.7453,.2074,-.5536;-2.409,-.3807,.7903;-1.2144,1.5732,.1168;3.5614,-.2846,.5415;3.4991,-.6149,-.9521;4.4865,.9151,.7842;4.0412,-1.498,1.3438;.7598,-1.0513,.7096;-3.4493,-1.4114,.81;-.4292,2.5457,-.6442;-2.8925,-2.7979,.564;-.1483,3.7103,.2748;2.8775,-1.4916,-1.1494;3.1139,.2236,-1.5361;4.5089,-.8468,-1.3087;5.5034,.6509,.477;4.5199,1.1936,1.8417;4.1738,1.7876,.2039;4.1189,-1.2648,2.4083;3.3722,-2.3545,1.2257;5.0307,-1.8042,.9861;1.2743,-2.0117,.7308;-.0358,-1.0843,1.4523;-3.8719,-1.3218,1.8105;-4.217,-1.1456,.0801;.4934,2.0621,-.9724;-1.0099,2.8516,-1.5181;-3.6914,-3.5289,.7225;-2.5254,-2.9122,-.4577;-2.079,-3.0214,1.259;-1.079,4.1736,.6119;.4247,3.3875,1.147;.4361,4.4608,-.2658; Optimization Terbufos CONF393 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF393/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8808 1.8152 2.1168 1.8666 1.9544 1.6101 1.6114 1.4645 1.4634 1.531 1.5343 1.5317 1.0926 1.092 1.0957 1.0947 1.094 1.0935 1.0926 1.0932 1.0958 1.0898 1.0889 1.5142 1.0898 1.0922 1.5099 1.0921 1.0929 1.0944 1.0917 1.093 1.0929 1.0924 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.8361 100.8711 110.7266 107.1559 106.8478 117.6431 117.3733 95.6346 124.1298 121.5815 111.1276 104.0964 110.0914 110.339 110.6589 110.3516 111.8659 111.7364 109.0041 108.5955 107.2023 108.2737 109.0832 111.7356 111.5636 107.723 108.0192 108.5745 111.3194 111.8675 109.4626 108.4193 108.2651 107.363 117.9245 110.6803 107.4729 104.8837 107.7093 107.7605 112.3995 103.2924 108.6069 111.5299 111.8843 108.7205 107.2093 108.3798 108.4611 111.5496 111.6979 109.4185 108.641 111.8096 110.9507 108.128 108.3418 108.8682 110.8712 110.8318 109.1269 109.0047 108.4572 108.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 54.7054 173.471 -68.2565 -88.3847 32.3323 149.7607 -175.8092 -46.3162 55.2704 -86.629 149.6994 35.1047 -91.2611 34.1754 159.1507 67.0803 -57.8933 176.9313 77.4383 -162.2148 -46.9049 178.0749 -61.3876 57.3152 -67.3266 54.6722 174.2975 177.7309 -60.2704 59.355 55.3083 177.307 -63.0677 177.6559 58.6636 -63.0906 -63.0407 177.967 56.2128 59.5623 -59.43 178.8158 -58.5003 62.9735 -178.1531 178.2634 -60.2629 58.6105 55.848 177.3218 -63.8048 172.5878 -68.1588 53.5901 57.1242 176.3775 -61.8736 -64.9007 54.3527 176.1016 -60.3815 60.8147 -179.7787 -178.8852 -57.6889 61.7176 58.3054 179.5017 -61.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00235 0.00271 0.00283 0.00399 0.00426 0.00458 0.00488 0.00662 0.00665 0.01045 0.02025 0.02571 0.03888 0.04259 0.04327 0.04439 0.04446 0.04465 0.04492 0.04529 0.04539 0.04574 0.04625 0.04670 0.04715 0.05931 0.05988 0.06205 0.06346 0.06416 0.07501 0.08065 0.09402 0.09482 0.10227 0.10937 0.11291 0.11963 0.11982 0.12087 0.12179 0.12228 0.12416 0.12521 0.12563 0.13025 0.13099 0.13294 0.13797 0.14082 0.14261 0.14525 0.14726 0.14846 0.14991 0.16016 0.16408 0.16513 0.16556 0.17024 0.17347 0.17953 0.18486 0.19685 0.22034 0.22956 0.23881 0.24790 0.25938 0.26603 0.27841 0.27872 0.28534 0.30744 0.31072 0.31369 0.31661 0.32792 0.32905 0.33091 0.33187 0.33237 0.33369 0.33414 0.33504 0.33514 0.33574 0.33594 0.33636 0.33946 0.34023 0.34143 0.34212 0.34270 0.34311 0.34665 0.34702 0.34903 0.36767 0.39744 0.39986 Angle between quadratic step and forces= 78.55 degrees. 1 2 0.00094525 0.00000066 0.00000047 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.55423 3.43016 4.00024 3.52740 3.69330 3.04260 3.04517 2.76753 2.76548 2.89319 2.89934 2.89450 2.06477 2.06362 2.07058 2.06861 2.06742 2.06632 2.06467 2.06589 2.07078 2.05935 2.05775 2.86151 2.05949 2.06394 2.85329 2.06385 2.06529 2.06804 2.06298 2.06548 2.06527 2.06435 2.06740 1.81228 1.76053 1.93254 1.87022 1.86485 2.05326 2.04855 1.66914 2.16647 2.12200 1.93954 1.81683 1.92146 1.92578 1.93136 1.92600 1.95243 1.95017 1.90248 1.89535 1.87103 1.88973 1.90386 1.95015 1.94715 1.88012 1.88529 1.89498 1.94289 1.95246 1.91048 1.89227 1.88958 1.87384 2.05817 1.93174 1.87576 1.83057 1.87988 1.88078 1.96174 1.80279 1.89555 1.94656 1.95275 1.89753 1.87116 1.89158 1.89300 1.94691 1.94950 1.90971 1.89614 1.95145 1.93646 1.88719 1.89092 1.90011 1.93507 1.93438 1.90462 1.90249 1.89294 1.89341 0.95479 3.02764 -1.19130 -1.54260 0.56430 2.61382 -3.06845 -0.80837 0.96465 -1.51196 2.61275 0.61269 -1.59281 0.59647 2.77770 1.17077 -1.01043 3.08803 1.35155 -2.83118 -0.81865 3.10799 -1.07142 1.00034 -1.17507 0.95421 3.04207 3.10199 -1.05192 1.03594 0.96531 3.09459 -1.10074 3.10068 1.02387 -1.10114 -1.10027 3.10611 0.98110 1.03956 -1.03725 3.12092 -1.02102 1.09909 -3.10936 3.11128 -1.05179 1.02295 0.97473 3.09485 -1.11360 3.01223 -1.18960 0.93532 0.99700 3.07837 -1.07990 -1.13273 0.94863 3.07355 -1.05386 1.06142 -3.13773 -3.12214 -1.00686 1.07718 1.01762 3.13290 -1.06625 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00004 -0.00006 -0.00005 0.00000 0.00007 0.00007 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00010 0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00010 0.00003 0.00004 -0.00001 0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00004 -0.00012 -0.00012 -0.00011 0.00008 0.00011 0.00006 -0.00008 -0.00009 -0.00009 -0.00004 -0.00008 -0.00000 -0.00011 -0.00015 -0.00010 0.00017 0.00020 0.00015 0.00041 0.00044 0.00046 -0.00174 -0.00176 -0.00175 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00008 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00010 -0.00007 -0.00010 -0.00013 -0.00012 -0.00014 -0.00002 -0.00001 -0.00003 -0.00010 -0.00009 -0.00011 0.00000 -0.00006 0.00001 0.00004 -0.00006 -0.00005 0.00000 0.00007 0.00007 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00010 0.00001 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00010 0.00003 0.00004 -0.00001 0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00004 -0.00012 -0.00012 -0.00011 0.00008 0.00011 0.00006 -0.00008 -0.00009 -0.00009 -0.00004 -0.00008 -0.00000 -0.00011 -0.00015 -0.00010 0.00017 0.00020 0.00015 0.00041 0.00044 0.00046 -0.00174 -0.00176 -0.00175 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00008 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00010 -0.00007 -0.00010 -0.00013 -0.00012 -0.00014 -0.00002 -0.00001 -0.00003 -0.00010 -0.00009 -0.00011 3.55423 3.43010 4.00025 3.52744 3.69324 3.04255 3.04517 2.76760 2.76555 2.89320 2.89934 2.89450 2.06477 2.06362 2.07058 2.06861 2.06742 2.06633 2.06468 2.06590 2.07078 2.05936 2.05776 2.86149 2.05949 2.06394 2.85327 2.06385 2.06529 2.06805 2.06298 2.06548 2.06527 2.06436 2.06741 1.81227 1.76054 1.93251 1.87021 1.86484 2.05328 2.04858 1.66915 2.16651 2.12202 1.93956 1.81684 1.92144 1.92577 1.93136 1.92601 1.95243 1.95017 1.90247 1.89535 1.87103 1.88973 1.90386 1.95016 1.94715 1.88012 1.88529 1.89498 1.94289 1.95246 1.91050 1.89227 1.88958 1.87383 2.05821 1.93174 1.87578 1.83056 1.87985 1.88072 1.96164 1.80280 1.89553 1.94664 1.95278 1.89754 1.87114 1.89148 1.89304 1.94695 1.94949 1.90976 1.89618 1.95141 1.93644 1.88721 1.89091 1.90011 1.93509 1.93442 1.90462 1.90247 1.89294 1.89337 0.95466 3.02752 -1.19141 -1.54253 0.56441 2.61388 -3.06853 -0.80846 0.96457 -1.51201 2.61267 0.61269 -1.59292 0.59632 2.77760 1.17094 -1.01023 3.08819 1.35196 -2.83074 -0.81819 3.10625 -1.07318 0.99859 -1.17510 0.95419 3.04204 3.10194 -1.05196 1.03589 0.96526 3.09455 -1.10079 3.10061 1.02380 -1.10121 -1.10032 3.10606 0.98105 1.03950 -1.03731 3.12086 -1.02112 1.09899 -3.10946 3.11119 -1.05188 1.02285 0.97465 3.09476 -1.11369 3.01220 -1.18959 0.93530 0.99699 3.07838 -1.07991 -1.13283 0.94856 3.07345 -1.05399 1.06130 -3.13787 -3.12216 -1.00687 1.07715 1.01752 3.13281 -1.06636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004673 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.112719e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1690.3619745048 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430867941 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.154762 0.000000 5.810277 3.350980 0.000000 4.026238 2.116836 1.954410 0.000000 4.366612 3.013971 3.054832 1.610074 0.000000 3.521152 3.009155 3.051644 1.611432 2.387159 0.000000 1.880817 3.967295 7.009520 5.440875 5.976383 5.142080 0.000000 2.820870 3.556457 6.566012 5.323481 6.164150 5.305509 1.531009 0.000000 2.701310 5.209799 7.946833 6.412979 7.016204 5.777487 1.534264 2.516115 0.000000 2.804074 4.722793 7.970834 6.323904 6.569548 6.209613 1.531701 2.518885 2.516876 0.000000 1.815161 1.866619 4.834713 3.075011 3.239985 3.337254 2.909495 3.233503 4.214328 3.371778 0.000000 5.614409 3.874131 3.484268 2.717190 1.464516 3.792475 7.105751 7.212453 8.269809 7.509913 4.225650 0.000000 3.711888 3.555254 3.605771 2.684843 3.813385 1.463428 5.034046 5.051341 5.372429 6.347258 4.023079 5.186007 0.000000 5.724829 3.720704 4.157441 3.405450 2.475453 4.703514 6.926124 6.922247 8.263507 7.097459 4.051129 1.514247 6.006908 0.000000 4.081322 4.848114 4.947339 3.937934 4.702492 2.393512 5.458278 5.789391 5.436367 6.769128 4.866922 6.116779 1.509896 7.069100 0.000000 3.094740 2.967681 6.133730 4.961086 5.739660 5.266934 2.187206 1.092631 3.481380 2.751389 2.852099 6.623735 5.243026 6.159215 6.184176 0.000000 2.979656 3.418691 6.030168 4.957631 6.023284 4.825793 2.185138 1.092022 2.783102 3.480966 3.494316 7.159106 4.329098 7.043994 5.106717 1.774070 0.000000 3.788298 4.562059 7.537784 6.387260 7.244329 6.375372 2.153386 1.095701 2.735896 2.771005 4.262743 8.254696 6.027879 7.880056 6.705563 1.761401 1.772973 0.000000 3.700339 5.955308 8.789703 7.335030 7.985495 6.790418 2.156487 2.767970 1.094659 2.739924 5.045093 9.193140 6.327926 9.077083 6.429832 3.759054 3.153447 2.533898 0.000000 2.860097 5.780473 8.444974 6.779558 7.182819 6.000127 2.189537 3.481099 1.094031 2.778833 4.523177 8.447329 5.700930 8.515194 5.529974 4.342148 3.785030 3.753432 1.767573 0.000000 2.900854 5.172879 7.570368 6.173071 6.955456 5.393204 2.186957 2.750217 1.093451 3.480199 4.468784 8.289245 4.741449 8.431457 4.731018 3.776875 2.568420 3.056192 1.770433 1.776134 0.000000 2.984628 5.368972 8.505244 6.732717 6.783273 6.461444 2.180985 3.478405 2.743226 1.092579 3.770234 7.736476 6.672586 7.410259 6.892992 3.774939 4.334022 3.760762 3.052393 2.554599 3.765585 0.000000 3.033617 4.288707 7.604854 5.993177 6.124314 6.139549 2.188289 2.790216 3.482440 1.093222 2.964654 6.898859 6.477610 6.315137 7.076770 2.574998 3.786939 3.160481 3.759686 3.779690 4.340926 1.773039 0.000000 3.781799 5.499408 8.780405 7.234031 7.577135 7.152899 2.159953 2.741653 2.780548 1.095809 4.345505 8.490848 7.168637 7.996430 7.598517 3.048649 3.761259 2.540653 2.551459 3.159060 3.774464 1.773415 1.763785 0.000000 2.424774 2.390990 5.581631 3.961370 4.028716 4.407135 2.872205 3.119745 4.345941 2.880087 1.089762 4.762259 5.055976 4.243684 5.913858 2.525046 3.676866 3.997355 5.003860 4.694848 4.808208 3.385773 2.182510 3.770707 0.000000 2.380649 2.430346 4.803816 2.934988 2.562216 3.199212 3.795982 4.300868 4.989556 4.099379 1.088916 3.488682 4.210353 3.447642 4.938377 3.927138 4.534519 5.322982 5.886017 5.108327 5.246613 4.267142 3.644099 5.138594 1.759907 0.000000 6.014754 4.751126 4.401890 3.528396 2.016554 4.279230 7.611860 7.903396 8.713192 7.928746 4.768423 1.089836 5.730269 2.166090 6.445611 7.371876 7.898710 8.955042 9.672925 8.760680 8.773941 8.013294 7.340627 8.953642 5.303346 3.860035 0.000000 6.367403 4.312555 2.992997 2.888133 2.087683 4.050774 7.839562 7.802947 8.971830 8.361738 5.017386 1.092191 5.338394 2.172261 6.338180 7.208599 7.630834 8.840802 9.892989 9.214566 8.889574 8.655774 7.769805 9.315279 5.597205 4.401009 1.773326 0.000000 3.116212 3.081037 3.954682 2.937282 4.183175 2.083823 4.148695 4.025070 4.510630 5.534032 3.548739 5.548630 1.092145 6.119294 2.164246 4.282994 3.250350 4.969798 5.402946 4.988516 3.873515 5.970099 5.711893 6.274586 4.484066 4.007392 6.184805 5.795322 0.000000 4.714817 3.982454 3.174032 2.909103 4.211202 2.085423 5.913901 5.715565 6.265806 7.254086 4.829775 5.435402 1.092905 6.308452 2.166658 5.840409 4.889981 6.646675 7.158603 6.679416 5.564864 7.659363 7.337171 8.027126 5.824641 5.026211 6.057068 5.368183 1.783505 0.000000 6.777194 4.770417 4.896312 4.401743 3.399988 5.703828 7.947476 7.937237 9.307613 8.018944 5.094334 2.133058 7.029312 1.094361 8.072195 7.127830 8.092933 8.863692 10.103241 9.538334 9.507641 8.304759 7.178223 8.894904 5.192387 4.457781 2.467278 2.523672 7.186466 7.274689 0.000000 5.693674 3.195577 3.698825 3.217100 2.824803 4.708284 6.704682 6.466615 8.084430 6.954516 3.952020 2.170950 5.849650 1.091681 7.074291 5.629245 6.542072 7.380504 8.833519 8.472370 8.210068 7.421250 6.158448 7.772186 4.081868 3.631436 3.080162 2.504339 5.841459 6.053303 1.769980 0.000000 5.168766 3.653999 4.861038 3.717770 2.702150 4.812768 6.310309 6.464990 7.669954 6.307524 3.498903 2.161296 6.110433 1.093005 7.071974 5.719114 6.731233 7.397496 8.461121 7.851853 7.958475 6.543773 5.491958 7.218325 3.541712 2.822135 2.531236 3.078865 6.118755 6.583852 1.773444 1.777127 0.000000 4.919405 5.484805 5.029836 4.187225 4.747888 2.650521 6.435354 6.806993 6.451501 7.675824 5.539854 6.070356 2.156388 7.203687 1.092896 7.130938 6.147886 7.753548 7.466948 6.460610 5.783700 7.734430 7.925008 8.555776 6.618913 5.425809 6.279798 6.198672 3.072592 2.507916 8.134154 7.310584 7.292903 0.000000 3.425163 4.871366 5.554033 4.208831 4.728300 2.653272 4.867253 5.466092 4.768917 6.081589 4.472886 6.176630 2.155525 7.042998 1.092405 5.924160 4.943799 6.375014 5.807859 4.697441 4.183887 6.073080 6.454837 6.942217 5.481497 4.505809 6.409244 6.575188 2.500685 3.073816 8.059720 7.138986 6.881539 1.779140 0.000000 4.645792 5.499992 5.593543 4.788791 5.714015 3.347911 5.739138 5.967887 5.484486 7.147992 5.607034 7.122886 2.135221 8.028511 1.094021 6.493966 5.170837 6.770926 6.383111 5.638481 4.619178 7.314113 7.569224 7.869333 6.602161 5.824253 7.503845 7.293993 2.501193 2.499738 9.046949 7.947840 8.039501 1.774368 1.774273 0.000000 C9H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0469,.0441,-.8625;.2865,-.7877,1.091;3.2529,.7367,1.4161;1.8457,.2812,.1385;2.2671,-.5582,-1.1692;1.1559,1.4941,-.6675;-3.5534,-.3903,.1763;-3.2044,-.4263,1.6666;-4.5457,.7439,-.1118;-4.1343,-1.7338,-.2752;-.8084,-1.187,-.3671;3.3183,-1.5777,-1.1877;.4945,2.5987,.0284;2.8619,-2.8882,-.5819;.0106,3.565,-1.026;-2.5291,-1.251,1.9066;-2.7448,.5076,1.997;-4.1225,-.5806,2.2444;-5.4788,.5483,.426;-4.7836,.8131,-1.1774;-4.159,1.7106,.2222;-4.4157,-1.7103,-1.3307;-3.4277,-2.5542,-.1243;-5.0299,-1.9609,.314;-1.2867,-2.1312,-.1077;-.1637,-1.3662,-1.2262;3.5448,-1.6848,-2.2484;4.1992,-1.1792,-.6797;-.3351,2.1915,.6104;1.2171,3.065,.7028;3.6407,-3.6394,-.7458;2.6947,-2.8015,.4934;1.9413,-3.2382,-1.0557;.8471,3.9505,-1.6143;-.7036,3.0823,-1.697;-.4873,4.4082,-.538; 0.5706621 0.2375530 0.2022465 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= 488 RedAO= T EigKep= 1.36D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.36305788983 -2042.36305789 1 2.037771311153e+03 -8.212887678653e+03 2.442438133214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 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= 800000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 2.15D+02 3.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 3.04D+01 5.98D-01. 108 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 4.00D-01 7.35D-02. 108 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 1.93D-03 4.36D-03. 108 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 7.45D-06 2.17D-04. 85 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 1.18D-08 8.84D-06. 22 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 1.44D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 1.96D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 650 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.720 7.338 255.912 15.611 3.743 245.616 337.439 13.907 273.802 21.413 2.432 289.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30167.500S 2023-11-28T13:27:05.000 -88.86106 -88.84033 -88.81460 -77.19393 -19.16252 -19.16107 -10.23267 -10.23151 -10.22891 -10.21528 -10.16137 -10.16017 -10.15968 -10.15854 -10.15809 -7.94776 -7.92671 -7.90245 -6.67614 -5.91136 -5.90780 -5.90179 -5.89067 -5.88680 -5.88047 -5.86683 -5.85919 -5.85894 -4.83815 -4.83792 -4.83633 -1.08381 -1.04059 -0.83864 -0.80667 -0.78213 -0.75800 -0.74128 -0.70588 -0.69043 -0.68870 -0.65749 -0.62546 -0.62270 -0.56223 -0.53454 -0.52015 -0.49831 -0.48660 -0.47593 -0.46452 -0.45211 -0.44302 -0.44171 -0.42834 -0.42412 -0.41141 -0.40041 -0.39167 -0.38957 -0.38828 -0.38316 -0.37374 -0.36777 -0.36312 -0.36067 -0.35099 -0.34113 -0.33867 -0.33645 -0.31817 -0.31036 -0.29633 -0.27132 -0.25461 -0.24891 -0.22914 -0.01760 -0.00830 0.00609 0.00725 0.01285 0.01983 0.02058 0.02448 0.03185 0.03233 0.03429 0.03924 0.04209 0.05092 0.05426 0.05554 0.05796 0.06026 0.06597 0.06811 0.07237 0.07662 0.07829 0.08002 0.08415 0.08768 0.08863 0.09148 0.09519 0.10219 0.10554 0.10757 0.10986 0.11427 0.11897 0.12279 0.12415 0.12878 0.13057 0.13220 0.13654 0.14084 0.14118 0.14736 0.15220 0.15357 0.15621 0.16308 0.16697 0.17155 0.17245 0.18059 0.18440 0.18906 0.19050 0.19461 0.19703 0.19946 0.20060 0.20603 0.21384 0.21619 0.21959 0.22384 0.22732 0.23200 0.23419 0.24089 0.24159 0.24717 0.25025 0.25135 0.25469 0.25574 0.25794 0.26434 0.26589 0.27069 0.27627 0.28376 0.28709 0.28822 0.30044 0.30591 0.30965 0.31982 0.32573 0.32936 0.33145 0.33756 0.33876 0.34506 0.34688 0.35351 0.35854 0.36032 0.37051 0.37741 0.38253 0.38602 0.39133 0.39318 0.40089 0.40547 0.41039 0.42086 0.42542 0.43378 0.44670 0.44877 0.46205 0.46986 0.48632 0.49728 0.50636 0.51205 0.51926 0.53256 0.53689 0.54007 0.54909 0.55762 0.55921 0.56658 0.57927 0.58508 0.58822 0.59876 0.60520 0.61680 0.62608 0.63492 0.64150 0.64635 0.64725 0.65945 0.66306 0.66738 0.66996 0.67561 0.68108 0.68669 0.69036 0.69584 0.70247 0.70738 0.71484 0.71987 0.72472 0.72786 0.73428 0.74760 0.75186 0.76049 0.76945 0.77900 0.78261 0.78607 0.79008 0.80605 0.82180 0.83033 0.84514 0.85002 0.85475 0.86209 0.87172 0.87950 0.88159 0.89146 0.89933 0.92201 0.92532 0.93665 0.94198 0.95222 0.96318 0.97061 0.98176 0.99876 1.00750 1.01775 1.02346 1.03781 1.04713 1.05548 1.06673 1.08350 1.10253 1.11683 1.12453 1.15048 1.17209 1.18352 1.19792 1.21602 1.24613 1.25118 1.25780 1.26908 1.27828 1.28793 1.31643 1.32902 1.37483 1.37693 1.41657 1.43350 1.45237 1.46179 1.46439 1.47033 1.47342 1.48000 1.48482 1.49489 1.52909 1.53595 1.54602 1.55105 1.55235 1.55638 1.56373 1.56709 1.57451 1.58160 1.60000 1.60661 1.61409 1.61750 1.62255 1.63294 1.63697 1.64281 1.64856 1.66368 1.66720 1.67503 1.68399 1.68947 1.69767 1.70687 1.71522 1.71967 1.72630 1.72896 1.73837 1.74312 1.75210 1.76018 1.77743 1.78655 1.79371 1.81182 1.83364 1.83693 1.83902 1.85317 1.86095 1.87744 1.88642 1.90409 1.91255 1.94306 1.95697 1.97637 1.97832 1.98597 1.99996 2.00290 2.01234 2.03544 2.05681 2.06860 2.08229 2.08814 2.10616 2.10935 2.12019 2.13711 2.15217 2.18049 2.19022 2.19943 2.23088 2.24980 2.28173 2.28731 2.31783 2.32253 2.32849 2.34935 2.42186 2.43203 2.44154 2.46621 2.47537 2.48148 2.49753 2.50030 2.50930 2.51453 2.52236 2.53004 2.53428 2.53850 2.54682 2.55520 2.56602 2.57401 2.58084 2.58527 2.58764 2.59475 2.60236 2.61186 2.63972 2.64513 2.64961 2.66084 2.66701 2.68584 2.69212 2.71097 2.72620 2.74467 2.75855 2.77707 2.78360 2.79777 2.81799 2.83919 2.85326 2.87236 2.88112 2.89391 2.92029 2.94074 2.95979 2.97971 3.00099 3.00806 3.03362 3.09196 3.09570 3.11028 3.16647 3.17473 3.20800 3.26122 3.26950 3.28955 3.32679 3.43266 3.68529 3.71387 3.77488 3.78141 3.78680 3.80542 3.81724 3.81900 3.82502 3.82739 3.82860 3.84260 3.84460 3.87739 3.97380 4.00490 4.22778 4.23093 4.25022 4.25536 5.07154 5.08657 5.10064 5.13243 5.43045 5.51311 7.15529 7.94686 7.98836 8.02363 13.92492 13.99393 14.00806 17.34982 17.37151 17.37488 17.41559 17.46141 17.47077 17.50743 17.55581 17.57768 23.73433 23.80546 23.84829 23.86712 23.94994 23.97376 23.97889 23.98174 23.98654 49.89448 49.90754 163.28296 189.14077 189.18313 189.21484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.082328 0.389211 -0.148946 -0.442743 -0.075604 -0.012039 0.455380 -0.556344 -0.598100 -0.648829 -0.688892 -0.206033 -0.216805 -0.545226 -0.562329 0.150360 0.169551 0.162117 0.163320 0.167364 0.165765 0.165017 0.154426 0.156030 0.240351 0.267240 0.189114 0.196726 0.204515 0.204374 0.167237 0.186970 0.163650 0.166538 0.166826 0.167478 -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 S S S P O O C C C C C C C C C 0.082328 0.389211 -0.148946 -0.442743 -0.075604 -0.012039 0.455380 -0.074316 -0.101651 -0.173355 -0.181302 0.179808 0.192084 -0.027368 -0.061487 -0.00000 -1.86740662e+00 -1.09050603e+00 -5.29385417e-01 3.25720217e+02 7.33836999e+00 2.55912201e+02 1.56113726e+01 3.74305294e+00 2.45616372e+02 -7.9891 -4.8732 -0.0011 0.0013 0.0016 9.2443 21.9250 26.4944 31.7374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1317 24.9653 31.6203 44.8661 55.8982 65.7259 87.0041 100.3742 109.9361 122.9412 166.1085 173.7692 214.2277 241.9596 249.6464 256.3224 261.7655 278.5691 298.9459 309.7264 313.2937 325.8226 337.4755 348.8241 365.9921 377.2843 415.8438 424.8452 438.6454 457.6143 483.7553 571.2344 602.2441 624.6643 699.4728 738.1147 784.7120 811.8337 818.1767 820.0278 825.9846 919.3228 940.3501 947.8552 957.3296 981.0382 1010.1137 1045.0355 1049.7960 1050.2864 1107.7133 1121.7942 1168.0025 1177.2256 1180.8185 1189.4848 1236.4400 1239.2315 1259.9650 1310.5340 1317.0152 1394.9824 1396.1504 1405.3799 1408.3821 1417.8382 1420.3532 1422.5743 1430.7869 1469.0380 1471.7988 1475.0119 1476.8691 1480.3784 1480.9356 1483.7814 1494.3318 1496.3146 1502.8413 1505.0366 1506.7525 3015.8120 3018.6746 3024.8124 3032.5650 3032.6769 3048.2157 3065.2925 3076.0370 3081.7154 3085.2739 3087.5503 3092.7413 3093.6926 3098.3918 3099.3838 3101.7267 3105.2733 3108.3812 3116.0624 3129.9249 3147.4985 2.7839 3.9628 3.2996 3.2476 3.2471 3.8514 5.4237 2.4632 3.8953 5.1708 5.1347 3.2688 3.6153 2.0740 1.0924 1.5942 1.7794 2.0610 1.2937 1.6033 2.8642 3.2542 1.3708 3.5221 6.9124 3.3390 2.5048 5.0220 2.7143 5.1046 6.6922 3.0488 8.9679 12.0534 6.9151 5.2201 4.4544 2.6466 1.2853 1.6107 1.1012 4.2358 1.6940 1.6613 3.2473 1.2018 2.6855 5.2332 1.3885 1.3844 1.9976 2.0548 1.5148 1.5767 1.4836 1.2202 2.3048 2.3708 1.2699 1.0933 1.0890 1.2041 1.2071 1.2216 1.2227 1.2611 1.1134 1.2715 1.1988 1.0373 1.0457 1.0425 1.0439 1.0540 1.0443 1.0539 1.0509 1.0511 1.0821 1.0825 1.0497 1.0372 1.0361 1.0379 1.0360 1.0350 1.0572 1.0630 1.0989 1.0985 1.1000 1.0586 1.1069 1.1033 1.0996 1.1029 1.1012 1.1034 1.1031 1.1072 1.1068 1.1085 0.0007 0.0015 0.0019 0.0039 0.0060 0.0098 0.0242 0.0146 0.0277 0.0460 0.0835 0.0582 0.0978 0.0715 0.0401 0.0617 0.0718 0.0942 0.0681 0.0906 0.1656 0.2035 0.0920 0.2525 0.5455 0.2800 0.2552 0.5341 0.3077 0.6298 0.9227 0.5861 1.9164 2.7711 1.9934 1.6756 1.6161 1.0277 0.5069 0.6381 0.4427 2.1092 0.8826 0.8794 1.7535 0.6815 1.6144 3.3673 0.9016 0.8998 1.4442 1.5235 1.2176 1.2874 1.2188 1.0172 2.0760 2.1451 1.1878 1.1063 1.1129 1.3805 1.3863 1.4215 1.4289 1.4937 1.3235 1.5161 1.4459 1.3189 1.3346 1.3364 1.3415 1.3609 1.3494 1.3671 1.3826 1.3866 1.4400 1.4447 1.4042 5.5582 5.5626 5.5950 5.6135 5.6087 5.7878 5.8847 6.1260 6.1469 6.1690 5.9461 6.2379 6.2214 6.2193 6.2423 6.2421 6.2685 6.2798 6.3342 6.3885 6.4701 0.1525 0.6010 1.6289 0.0348 1.3758 0.4366 2.0826 5.7857 3.1329 2.9922 0.4325 13.9910 1.0208 3.3359 0.3361 2.9017 3.1702 6.9059 2.4459 2.1182 2.7099 1.9875 1.4505 3.9132 24.6349 1.8912 0.1224 13.6745 2.3935 16.1915 134.0020 16.0776 212.6821 229.3483 45.8054 103.6256 261.3770 15.9132 6.0744 23.5332 1.2944 621.3225 0.3355 1.6879 216.2226 0.0750 370.4169 35.5854 1.2200 0.0511 22.0488 8.6449 9.3533 18.9046 87.6218 61.9820 21.5355 2.0016 55.4240 1.8487 9.0680 2.4687 0.8035 10.7113 20.5464 22.4675 34.4649 13.4279 2.2446 12.3607 0.6054 14.6994 0.9369 1.7182 2.0707 4.2549 15.2443 14.4372 12.4878 12.1544 20.9645 33.2972 33.1160 43.1130 15.7567 17.5800 25.1192 28.3713 15.4538 28.3252 93.1458 1.1873 1.3127 30.7824 45.2983 42.0565 29.2640 4.2070 40.2135 49.0311 36.2294 8.1251 -0.01 -0.06 -0.01 -0.01 0.03 0.02 0.01 0.01 -0.02 -0.01 0.02 -0.00 -0.04 0.01 -0.01 -0.01 0.03 0.01 -0.01 -0.05 -0.00 -0.01 0.00 -0.00 -0.03 -0.08 -0.04 0.02 -0.08 0.04 0.00 -0.03 0.03 -0.06 -0.01 -0.02 -0.02 0.02 0.01 -0.08 0.00 -0.01 0.27 0.18 0.03 -0.00 0.02 0.03 -0.03 0.02 -0.03 -0.01 0.00 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28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 0 267.2638609999999 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oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF393/op #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 Terbufos CONF393 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1690.3619745048 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430867941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.154762 0.000000 5.810277 3.350980 0.000000 4.026238 2.116836 1.954410 0.000000 4.366612 3.013971 3.054832 1.610074 0.000000 3.521152 3.009155 3.051644 1.611432 2.387159 0.000000 1.880817 3.967295 7.009520 5.440875 5.976383 5.142080 0.000000 2.820870 3.556457 6.566012 5.323481 6.164150 5.305509 1.531009 0.000000 2.701310 5.209799 7.946833 6.412979 7.016204 5.777487 1.534264 2.516115 0.000000 2.804074 4.722793 7.970834 6.323904 6.569548 6.209613 1.531701 2.518885 2.516876 0.000000 1.815161 1.866619 4.834713 3.075011 3.239985 3.337254 2.909495 3.233503 4.214328 3.371778 0.000000 5.614409 3.874131 3.484268 2.717190 1.464516 3.792475 7.105751 7.212453 8.269809 7.509913 4.225650 0.000000 3.711888 3.555254 3.605771 2.684843 3.813385 1.463428 5.034046 5.051341 5.372429 6.347258 4.023079 5.186007 0.000000 5.724829 3.720704 4.157441 3.405450 2.475453 4.703514 6.926124 6.922247 8.263507 7.097459 4.051129 1.514247 6.006908 0.000000 4.081322 4.848114 4.947339 3.937934 4.702492 2.393512 5.458278 5.789391 5.436367 6.769128 4.866922 6.116779 1.509896 7.069100 0.000000 3.094740 2.967681 6.133730 4.961086 5.739660 5.266934 2.187206 1.092631 3.481380 2.751389 2.852099 6.623735 5.243026 6.159215 6.184176 0.000000 2.979656 3.418691 6.030168 4.957631 6.023284 4.825793 2.185138 1.092022 2.783102 3.480966 3.494316 7.159106 4.329098 7.043994 5.106717 1.774070 0.000000 3.788298 4.562059 7.537784 6.387260 7.244329 6.375372 2.153386 1.095701 2.735896 2.771005 4.262743 8.254696 6.027879 7.880056 6.705563 1.761401 1.772973 0.000000 3.700339 5.955308 8.789703 7.335030 7.985495 6.790418 2.156487 2.767970 1.094659 2.739924 5.045093 9.193140 6.327926 9.077083 6.429832 3.759054 3.153447 2.533898 0.000000 2.860097 5.780473 8.444974 6.779558 7.182819 6.000127 2.189537 3.481099 1.094031 2.778833 4.523177 8.447329 5.700930 8.515194 5.529974 4.342148 3.785030 3.753432 1.767573 0.000000 2.900854 5.172879 7.570368 6.173071 6.955456 5.393204 2.186957 2.750217 1.093451 3.480199 4.468784 8.289245 4.741449 8.431457 4.731018 3.776875 2.568420 3.056192 1.770433 1.776134 0.000000 2.984628 5.368972 8.505244 6.732717 6.783273 6.461444 2.180985 3.478405 2.743226 1.092579 3.770234 7.736476 6.672586 7.410259 6.892992 3.774939 4.334022 3.760762 3.052393 2.554599 3.765585 0.000000 3.033617 4.288707 7.604854 5.993177 6.124314 6.139549 2.188289 2.790216 3.482440 1.093222 2.964654 6.898859 6.477610 6.315137 7.076770 2.574998 3.786939 3.160481 3.759686 3.779690 4.340926 1.773039 0.000000 3.781799 5.499408 8.780405 7.234031 7.577135 7.152899 2.159953 2.741653 2.780548 1.095809 4.345505 8.490848 7.168637 7.996430 7.598517 3.048649 3.761259 2.540653 2.551459 3.159060 3.774464 1.773415 1.763785 0.000000 2.424774 2.390990 5.581631 3.961370 4.028716 4.407135 2.872205 3.119745 4.345941 2.880087 1.089762 4.762259 5.055976 4.243684 5.913858 2.525046 3.676866 3.997355 5.003860 4.694848 4.808208 3.385773 2.182510 3.770707 0.000000 2.380649 2.430346 4.803816 2.934988 2.562216 3.199212 3.795982 4.300868 4.989556 4.099379 1.088916 3.488682 4.210353 3.447642 4.938377 3.927138 4.534519 5.322982 5.886017 5.108327 5.246613 4.267142 3.644099 5.138594 1.759907 0.000000 6.014754 4.751126 4.401890 3.528396 2.016554 4.279230 7.611860 7.903396 8.713192 7.928746 4.768423 1.089836 5.730269 2.166090 6.445611 7.371876 7.898710 8.955042 9.672925 8.760680 8.773941 8.013294 7.340627 8.953642 5.303346 3.860035 0.000000 6.367403 4.312555 2.992997 2.888133 2.087683 4.050774 7.839562 7.802947 8.971830 8.361738 5.017386 1.092191 5.338394 2.172261 6.338180 7.208599 7.630834 8.840802 9.892989 9.214566 8.889574 8.655774 7.769805 9.315279 5.597205 4.401009 1.773326 0.000000 3.116212 3.081037 3.954682 2.937282 4.183175 2.083823 4.148695 4.025070 4.510630 5.534032 3.548739 5.548630 1.092145 6.119294 2.164246 4.282994 3.250350 4.969798 5.402946 4.988516 3.873515 5.970099 5.711893 6.274586 4.484066 4.007392 6.184805 5.795322 0.000000 4.714817 3.982454 3.174032 2.909103 4.211202 2.085423 5.913901 5.715565 6.265806 7.254086 4.829775 5.435402 1.092905 6.308452 2.166658 5.840409 4.889981 6.646675 7.158603 6.679416 5.564864 7.659363 7.337171 8.027126 5.824641 5.026211 6.057068 5.368183 1.783505 0.000000 6.777194 4.770417 4.896312 4.401743 3.399988 5.703828 7.947476 7.937237 9.307613 8.018944 5.094334 2.133058 7.029312 1.094361 8.072195 7.127830 8.092933 8.863692 10.103241 9.538334 9.507641 8.304759 7.178223 8.894904 5.192387 4.457781 2.467278 2.523672 7.186466 7.274689 0.000000 5.693674 3.195577 3.698825 3.217100 2.824803 4.708284 6.704682 6.466615 8.084430 6.954516 3.952020 2.170950 5.849650 1.091681 7.074291 5.629245 6.542072 7.380504 8.833519 8.472370 8.210068 7.421250 6.158448 7.772186 4.081868 3.631436 3.080162 2.504339 5.841459 6.053303 1.769980 0.000000 5.168766 3.653999 4.861038 3.717770 2.702150 4.812768 6.310309 6.464990 7.669954 6.307524 3.498903 2.161296 6.110433 1.093005 7.071974 5.719114 6.731233 7.397496 8.461121 7.851853 7.958475 6.543773 5.491958 7.218325 3.541712 2.822135 2.531236 3.078865 6.118755 6.583852 1.773444 1.777127 0.000000 4.919405 5.484805 5.029836 4.187225 4.747888 2.650521 6.435354 6.806993 6.451501 7.675824 5.539854 6.070356 2.156388 7.203687 1.092896 7.130938 6.147886 7.753548 7.466948 6.460610 5.783700 7.734430 7.925008 8.555776 6.618913 5.425809 6.279798 6.198672 3.072592 2.507916 8.134154 7.310584 7.292903 0.000000 3.425163 4.871366 5.554033 4.208831 4.728300 2.653272 4.867253 5.466092 4.768917 6.081589 4.472886 6.176630 2.155525 7.042998 1.092405 5.924160 4.943799 6.375014 5.807859 4.697441 4.183887 6.073080 6.454837 6.942217 5.481497 4.505809 6.409244 6.575188 2.500685 3.073816 8.059720 7.138986 6.881539 1.779140 0.000000 4.645792 5.499992 5.593543 4.788791 5.714015 3.347911 5.739138 5.967887 5.484486 7.147992 5.607034 7.122886 2.135221 8.028511 1.094021 6.493966 5.170837 6.770926 6.383111 5.638481 4.619178 7.314113 7.569224 7.869333 6.602161 5.824253 7.503845 7.293993 2.501193 2.499738 9.046949 7.947840 8.039501 1.774368 1.774273 0.000000 C9H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 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0.5706621 0.2375530 0.2022465 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= 488 RedAO= T EigKep= 1.36D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.36305788993 -2042.36305789 1 2.037771312177e+03 -8.212887678517e+03 2.442438132053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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. PT390.900S 2023-11-28T13:27:24.000 -88.86106 -88.84033 -88.81460 -77.19393 -19.16252 -19.16107 -10.23267 -10.23151 -10.22891 -10.21528 -10.16137 -10.16017 -10.15968 -10.15854 -10.15809 -7.94776 -7.92671 -7.90245 -6.67614 -5.91136 -5.90780 -5.90179 -5.89067 -5.88680 -5.88047 -5.86683 -5.85919 -5.85894 -4.83815 -4.83792 -4.83633 -1.08381 -1.04059 -0.83864 -0.80667 -0.78213 -0.75800 -0.74128 -0.70588 -0.69043 -0.68870 -0.65749 -0.62546 -0.62270 -0.56223 -0.53454 -0.52015 -0.49831 -0.48660 -0.47593 -0.46452 -0.45211 -0.44302 -0.44171 -0.42834 -0.42412 -0.41141 -0.40041 -0.39167 -0.38957 -0.38828 -0.38316 -0.37374 -0.36777 -0.36312 -0.36067 -0.35099 -0.34113 -0.33867 -0.33645 -0.31817 -0.31036 -0.29633 -0.27132 -0.25461 -0.24891 -0.22914 -0.01760 -0.00830 0.00609 0.00725 0.01285 0.01983 0.02058 0.02448 0.03185 0.03233 0.03429 0.03924 0.04209 0.05092 0.05426 0.05554 0.05796 0.06026 0.06597 0.06811 0.07237 0.07662 0.07829 0.08002 0.08415 0.08768 0.08863 0.09148 0.09519 0.10219 0.10554 0.10757 0.10986 0.11427 0.11897 0.12279 0.12415 0.12878 0.13057 0.13220 0.13654 0.14084 0.14118 0.14736 0.15220 0.15357 0.15621 0.16308 0.16697 0.17155 0.17245 0.18059 0.18440 0.18906 0.19050 0.19461 0.19703 0.19946 0.20060 0.20603 0.21384 0.21619 0.21959 0.22384 0.22732 0.23200 0.23419 0.24089 0.24159 0.24717 0.25025 0.25135 0.25469 0.25574 0.25794 0.26434 0.26589 0.27069 0.27627 0.28376 0.28709 0.28822 0.30044 0.30591 0.30965 0.31982 0.32573 0.32936 0.33145 0.33756 0.33876 0.34506 0.34688 0.35351 0.35854 0.36032 0.37051 0.37741 0.38253 0.38602 0.39133 0.39318 0.40089 0.40547 0.41039 0.42086 0.42542 0.43378 0.44670 0.44877 0.46205 0.46986 0.48632 0.49728 0.50636 0.51205 0.51926 0.53256 0.53689 0.54007 0.54909 0.55762 0.55921 0.56658 0.57927 0.58508 0.58822 0.59876 0.60520 0.61680 0.62608 0.63492 0.64150 0.64635 0.64725 0.65945 0.66306 0.66738 0.66996 0.67561 0.68108 0.68669 0.69036 0.69584 0.70247 0.70738 0.71484 0.71987 0.72472 0.72786 0.73428 0.74760 0.75186 0.76049 0.76945 0.77900 0.78261 0.78607 0.79008 0.80605 0.82180 0.83033 0.84514 0.85002 0.85475 0.86209 0.87172 0.87950 0.88159 0.89146 0.89933 0.92201 0.92532 0.93665 0.94198 0.95222 0.96318 0.97061 0.98176 0.99876 1.00750 1.01775 1.02346 1.03781 1.04713 1.05548 1.06673 1.08350 1.10253 1.11683 1.12453 1.15048 1.17209 1.18352 1.19792 1.21602 1.24613 1.25118 1.25780 1.26908 1.27828 1.28793 1.31643 1.32902 1.37483 1.37693 1.41657 1.43350 1.45237 1.46179 1.46439 1.47033 1.47342 1.48000 1.48482 1.49489 1.52909 1.53595 1.54602 1.55105 1.55235 1.55638 1.56373 1.56709 1.57451 1.58160 1.60000 1.60661 1.61409 1.61750 1.62255 1.63294 1.63697 1.64281 1.64856 1.66368 1.66720 1.67503 1.68399 1.68947 1.69767 1.70687 1.71522 1.71967 1.72630 1.72896 1.73837 1.74312 1.75210 1.76018 1.77743 1.78655 1.79371 1.81182 1.83364 1.83693 1.83902 1.85317 1.86095 1.87744 1.88642 1.90409 1.91255 1.94306 1.95697 1.97637 1.97832 1.98597 1.99996 2.00290 2.01234 2.03544 2.05681 2.06860 2.08229 2.08814 2.10616 2.10935 2.12019 2.13711 2.15217 2.18049 2.19022 2.19943 2.23088 2.24980 2.28173 2.28731 2.31783 2.32253 2.32849 2.34935 2.42186 2.43203 2.44154 2.46621 2.47537 2.48148 2.49753 2.50030 2.50930 2.51453 2.52236 2.53004 2.53428 2.53850 2.54682 2.55520 2.56602 2.57401 2.58084 2.58527 2.58764 2.59475 2.60236 2.61186 2.63972 2.64513 2.64961 2.66084 2.66701 2.68584 2.69212 2.71097 2.72620 2.74467 2.75855 2.77707 2.78360 2.79777 2.81799 2.83919 2.85326 2.87236 2.88112 2.89391 2.92029 2.94074 2.95979 2.97971 3.00099 3.00806 3.03362 3.09196 3.09570 3.11028 3.16647 3.17473 3.20800 3.26122 3.26950 3.28955 3.32679 3.43266 3.68529 3.71387 3.77488 3.78141 3.78680 3.80542 3.81724 3.81900 3.82502 3.82739 3.82860 3.84260 3.84460 3.87739 3.97380 4.00490 4.22778 4.23093 4.25022 4.25536 5.07154 5.08657 5.10064 5.13243 5.43045 5.51311 7.15529 7.94686 7.98836 8.02363 13.92492 13.99393 14.00806 17.34982 17.37151 17.37488 17.41559 17.46141 17.47077 17.50743 17.55581 17.57768 23.73433 23.80546 23.84829 23.86712 23.94994 23.97376 23.97889 23.98174 23.98654 49.89448 49.90754 163.28296 189.14077 189.18313 189.21484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.082328 0.389211 -0.148946 -0.442743 -0.075604 -0.012039 0.455380 -0.556344 -0.598100 -0.648829 -0.688892 -0.206033 -0.216805 -0.545226 -0.562329 0.150360 0.169551 0.162117 0.163320 0.167364 0.165765 0.165017 0.154426 0.156030 0.240351 0.267240 0.189114 0.196726 0.204515 0.204374 0.167237 0.186970 0.163650 0.166538 0.166826 0.167478 -0.00000 -4.7465 -2.7718 -1.3456 5.6588 -119.4986 -111.2527 -132.9468 -7.9095 -13.0692 3.4076 1.7341 9.9800 -11.7141 -7.9095 -13.0692 3.4076 -58.9954 12.8996 -17.9773 9.5184 -45.2269 -24.9137 -4.3148 -5.4293 -10.7087 9.0860 -5069.9777 -1834.1019 -886.4154 -125.5936 -187.3383 -41.9665 15.1539 -58.3988 6.2596 -1164.1507 -1034.4934 -468.2045 15.9006 -38.4006 -21.0526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2023-11-28T00:00:00.000 0 Wavefunction Terbufos CONF393 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3630579 RMSD=9.408e-10 Dipole=1.7296697,-0.9089215,1.0671286 Quadrupole=4.5816721,6.1345282,-10.7162003,4.7590993,-8.2591468,-4.9093411 PG=C01 [X(C9H21O2P1S3)] 0 1.8881272485 0.2908864077 1.1789420948 0 -0.0392342403 -0.9725047564 -0.9755046912 0 -2.8848852601 0.3655715833 -2.1334733465 0 -1.7453366488 0.20739788 -0.5535595209 0 -2.4089859814 -0.3807431113 0.7903143128 0 -1.2144491308 1.573225769 0.1168033995 0 3.56144169 -0.2845887073 0.5415101472 0 3.4991239706 -0.614928383 -0.952136364 0 4.4865039926 0.9151332387 0.7841899454 0 4.0411602874 -1.4979994503 1.343765159 0 0.7598229092 -1.0512954165 0.7095960048 0 -3.449258349 -1.4113991654 0.8099910101 0 -0.4291603983 2.5457392259 -0.6442226099 0 -2.8925306222 -2.7979401181 0.5640167163 0 -0.1483010268 3.7103419995 0.2748008669 0 2.8775175365 -1.491581802 -1.1494322186 0 3.1139368329 0.223630656 -1.5360563208 0 4.5089032703 -0.8467976794 -1.3087090165 0 5.5033891438 0.650884753 0.4769519747 0 4.5198609807 1.1936290149 1.8416548249 0 4.1737893208 1.7875731371 0.2039374059 0 4.118889345 -1.2648389761 2.4083412265 0 3.3721741907 -2.3545346251 1.2256972436 0 5.0306725778 -1.8041616277 0.9860956442 0 1.2743487997 -2.0117095073 0.7307734007 0 -0.0358462616 -1.0842894924 1.4522666658 0 -3.8718723795 -1.3217956696 1.8105459333 0 -4.2170215754 -1.145594519 0.0800805684 0 0.4934444924 2.0621344972 -0.9724098849 0 -1.0098519897 2.8515497353 -1.5181331227 0 -3.6914417785 -3.5288583889 0.7225289456 0 -2.5254175717 -2.9122206326 -0.457714749 0 -2.0790434785 -3.0214084883 1.2589702433 0 -1.0789969428 4.1735671144 0.6119207325 0 0.424702469 3.3875158781 1.147038702 0 0.4361053644 4.4607512637 -0.2657883479 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8881,.2909,1.1789;-.0392,-.9725,-.9755;-2.8849,.3656,-2.1335;-1.7453,.2074,-.5536;-2.409,-.3807,.7903;-1.2144,1.5732,.1168;3.5614,-.2846,.5415;3.4991,-.6149,-.9521;4.4865,.9151,.7842;4.0412,-1.498,1.3438;.7598,-1.0513,.7096;-3.4493,-1.4114,.81;-.4292,2.5457,-.6442;-2.8925,-2.7979,.564;-.1483,3.7103,.2748;2.8775,-1.4916,-1.1494;3.1139,.2236,-1.5361;4.5089,-.8468,-1.3087;5.5034,.6509,.477;4.5199,1.1936,1.8417;4.1738,1.7876,.2039;4.1189,-1.2648,2.4083;3.3722,-2.3545,1.2257;5.0307,-1.8042,.9861;1.2743,-2.0117,.7308;-.0358,-1.0843,1.4523;-3.8719,-1.3218,1.8105;-4.217,-1.1456,.0801;.4934,2.0621,-.9724;-1.0099,2.8516,-1.5181;-3.6914,-3.5289,.7225;-2.5254,-2.9122,-.4577;-2.079,-3.0214,1.259;-1.079,4.1736,.6119;.4247,3.3875,1.147;.4361,4.4608,-.2658; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF393/op #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 Terbufos CONF393 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1690.3619745048 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430867941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.154762 0.000000 5.810277 3.350980 0.000000 4.026238 2.116836 1.954410 0.000000 4.366612 3.013971 3.054832 1.610074 0.000000 3.521152 3.009155 3.051644 1.611432 2.387159 0.000000 1.880817 3.967295 7.009520 5.440875 5.976383 5.142080 0.000000 2.820870 3.556457 6.566012 5.323481 6.164150 5.305509 1.531009 0.000000 2.701310 5.209799 7.946833 6.412979 7.016204 5.777487 1.534264 2.516115 0.000000 2.804074 4.722793 7.970834 6.323904 6.569548 6.209613 1.531701 2.518885 2.516876 0.000000 1.815161 1.866619 4.834713 3.075011 3.239985 3.337254 2.909495 3.233503 4.214328 3.371778 0.000000 5.614409 3.874131 3.484268 2.717190 1.464516 3.792475 7.105751 7.212453 8.269809 7.509913 4.225650 0.000000 3.711888 3.555254 3.605771 2.684843 3.813385 1.463428 5.034046 5.051341 5.372429 6.347258 4.023079 5.186007 0.000000 5.724829 3.720704 4.157441 3.405450 2.475453 4.703514 6.926124 6.922247 8.263507 7.097459 4.051129 1.514247 6.006908 0.000000 4.081322 4.848114 4.947339 3.937934 4.702492 2.393512 5.458278 5.789391 5.436367 6.769128 4.866922 6.116779 1.509896 7.069100 0.000000 3.094740 2.967681 6.133730 4.961086 5.739660 5.266934 2.187206 1.092631 3.481380 2.751389 2.852099 6.623735 5.243026 6.159215 6.184176 0.000000 2.979656 3.418691 6.030168 4.957631 6.023284 4.825793 2.185138 1.092022 2.783102 3.480966 3.494316 7.159106 4.329098 7.043994 5.106717 1.774070 0.000000 3.788298 4.562059 7.537784 6.387260 7.244329 6.375372 2.153386 1.095701 2.735896 2.771005 4.262743 8.254696 6.027879 7.880056 6.705563 1.761401 1.772973 0.000000 3.700339 5.955308 8.789703 7.335030 7.985495 6.790418 2.156487 2.767970 1.094659 2.739924 5.045093 9.193140 6.327926 9.077083 6.429832 3.759054 3.153447 2.533898 0.000000 2.860097 5.780473 8.444974 6.779558 7.182819 6.000127 2.189537 3.481099 1.094031 2.778833 4.523177 8.447329 5.700930 8.515194 5.529974 4.342148 3.785030 3.753432 1.767573 0.000000 2.900854 5.172879 7.570368 6.173071 6.955456 5.393204 2.186957 2.750217 1.093451 3.480199 4.468784 8.289245 4.741449 8.431457 4.731018 3.776875 2.568420 3.056192 1.770433 1.776134 0.000000 2.984628 5.368972 8.505244 6.732717 6.783273 6.461444 2.180985 3.478405 2.743226 1.092579 3.770234 7.736476 6.672586 7.410259 6.892992 3.774939 4.334022 3.760762 3.052393 2.554599 3.765585 0.000000 3.033617 4.288707 7.604854 5.993177 6.124314 6.139549 2.188289 2.790216 3.482440 1.093222 2.964654 6.898859 6.477610 6.315137 7.076770 2.574998 3.786939 3.160481 3.759686 3.779690 4.340926 1.773039 0.000000 3.781799 5.499408 8.780405 7.234031 7.577135 7.152899 2.159953 2.741653 2.780548 1.095809 4.345505 8.490848 7.168637 7.996430 7.598517 3.048649 3.761259 2.540653 2.551459 3.159060 3.774464 1.773415 1.763785 0.000000 2.424774 2.390990 5.581631 3.961370 4.028716 4.407135 2.872205 3.119745 4.345941 2.880087 1.089762 4.762259 5.055976 4.243684 5.913858 2.525046 3.676866 3.997355 5.003860 4.694848 4.808208 3.385773 2.182510 3.770707 0.000000 2.380649 2.430346 4.803816 2.934988 2.562216 3.199212 3.795982 4.300868 4.989556 4.099379 1.088916 3.488682 4.210353 3.447642 4.938377 3.927138 4.534519 5.322982 5.886017 5.108327 5.246613 4.267142 3.644099 5.138594 1.759907 0.000000 6.014754 4.751126 4.401890 3.528396 2.016554 4.279230 7.611860 7.903396 8.713192 7.928746 4.768423 1.089836 5.730269 2.166090 6.445611 7.371876 7.898710 8.955042 9.672925 8.760680 8.773941 8.013294 7.340627 8.953642 5.303346 3.860035 0.000000 6.367403 4.312555 2.992997 2.888133 2.087683 4.050774 7.839562 7.802947 8.971830 8.361738 5.017386 1.092191 5.338394 2.172261 6.338180 7.208599 7.630834 8.840802 9.892989 9.214566 8.889574 8.655774 7.769805 9.315279 5.597205 4.401009 1.773326 0.000000 3.116212 3.081037 3.954682 2.937282 4.183175 2.083823 4.148695 4.025070 4.510630 5.534032 3.548739 5.548630 1.092145 6.119294 2.164246 4.282994 3.250350 4.969798 5.402946 4.988516 3.873515 5.970099 5.711893 6.274586 4.484066 4.007392 6.184805 5.795322 0.000000 4.714817 3.982454 3.174032 2.909103 4.211202 2.085423 5.913901 5.715565 6.265806 7.254086 4.829775 5.435402 1.092905 6.308452 2.166658 5.840409 4.889981 6.646675 7.158603 6.679416 5.564864 7.659363 7.337171 8.027126 5.824641 5.026211 6.057068 5.368183 1.783505 0.000000 6.777194 4.770417 4.896312 4.401743 3.399988 5.703828 7.947476 7.937237 9.307613 8.018944 5.094334 2.133058 7.029312 1.094361 8.072195 7.127830 8.092933 8.863692 10.103241 9.538334 9.507641 8.304759 7.178223 8.894904 5.192387 4.457781 2.467278 2.523672 7.186466 7.274689 0.000000 5.693674 3.195577 3.698825 3.217100 2.824803 4.708284 6.704682 6.466615 8.084430 6.954516 3.952020 2.170950 5.849650 1.091681 7.074291 5.629245 6.542072 7.380504 8.833519 8.472370 8.210068 7.421250 6.158448 7.772186 4.081868 3.631436 3.080162 2.504339 5.841459 6.053303 1.769980 0.000000 5.168766 3.653999 4.861038 3.717770 2.702150 4.812768 6.310309 6.464990 7.669954 6.307524 3.498903 2.161296 6.110433 1.093005 7.071974 5.719114 6.731233 7.397496 8.461121 7.851853 7.958475 6.543773 5.491958 7.218325 3.541712 2.822135 2.531236 3.078865 6.118755 6.583852 1.773444 1.777127 0.000000 4.919405 5.484805 5.029836 4.187225 4.747888 2.650521 6.435354 6.806993 6.451501 7.675824 5.539854 6.070356 2.156388 7.203687 1.092896 7.130938 6.147886 7.753548 7.466948 6.460610 5.783700 7.734430 7.925008 8.555776 6.618913 5.425809 6.279798 6.198672 3.072592 2.507916 8.134154 7.310584 7.292903 0.000000 3.425163 4.871366 5.554033 4.208831 4.728300 2.653272 4.867253 5.466092 4.768917 6.081589 4.472886 6.176630 2.155525 7.042998 1.092405 5.924160 4.943799 6.375014 5.807859 4.697441 4.183887 6.073080 6.454837 6.942217 5.481497 4.505809 6.409244 6.575188 2.500685 3.073816 8.059720 7.138986 6.881539 1.779140 0.000000 4.645792 5.499992 5.593543 4.788791 5.714015 3.347911 5.739138 5.967887 5.484486 7.147992 5.607034 7.122886 2.135221 8.028511 1.094021 6.493966 5.170837 6.770926 6.383111 5.638481 4.619178 7.314113 7.569224 7.869333 6.602161 5.824253 7.503845 7.293993 2.501193 2.499738 9.046949 7.947840 8.039501 1.774368 1.774273 0.000000 C9H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0469,.0441,-.8625;.2865,-.7877,1.091;3.2529,.7367,1.4161;1.8457,.2812,.1385;2.2671,-.5582,-1.1692;1.1559,1.4941,-.6675;-3.5534,-.3903,.1763;-3.2044,-.4263,1.6666;-4.5457,.7439,-.1118;-4.1343,-1.7338,-.2752;-.8084,-1.187,-.3671;3.3183,-1.5777,-1.1877;.4945,2.5987,.0284;2.8619,-2.8882,-.5819;.0106,3.565,-1.026;-2.5291,-1.251,1.9066;-2.7448,.5076,1.997;-4.1225,-.5806,2.2444;-5.4788,.5483,.426;-4.7836,.8131,-1.1774;-4.159,1.7106,.2222;-4.4157,-1.7103,-1.3307;-3.4277,-2.5542,-.1243;-5.0299,-1.9609,.314;-1.2867,-2.1312,-.1077;-.1637,-1.3662,-1.2262;3.5448,-1.6848,-2.2484;4.1992,-1.1792,-.6797;-.3351,2.1915,.6104;1.2171,3.065,.7028;3.6407,-3.6394,-.7458;2.6947,-2.8015,.4934;1.9413,-3.2382,-1.0557;.8471,3.9505,-1.6143;-.7036,3.0823,-1.697;-.4873,4.4082,-.538; 0.5706621 0.2375530 0.2022465 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= 488 RedAO= T EigKep= 1.36D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 500 500 500 500 500 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.36305788993 -2042.36305789 1 2.037771312177e+03 -8.212887678517e+03 2.442438132053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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 4.9105 252.49 0.0025 0.000 76 78 0.15261 77 78 0.66139 77 79 -0.15675 -2042.18260181 2 Singlet-A 5.1593 240.31 0.0786 0.000 76 78 0.19340 77 78 0.10886 77 79 0.62492 77 81 0.14201 3 Singlet-A 5.2499 236.17 0.0083 0.000 75 78 -0.10419 76 78 0.62967 77 78 -0.19436 77 79 -0.15039 4 Singlet-A 5.4967 225.56 0.0104 0.000 75 78 0.62484 75 79 0.13463 77 81 -0.19837 5 Singlet-A 5.5398 223.81 0.0011 0.000 74 78 0.16109 75 78 -0.20658 76 79 0.41578 77 79 0.12369 77 80 -0.10502 77 81 -0.38019 77 82 0.11557 77 84 -0.13656 77 85 -0.12831 6 Singlet-A 5.5969 221.52 0.0237 0.000 74 78 0.19464 75 78 0.11828 76 79 0.46489 77 79 -0.12324 77 80 0.25158 77 81 0.31627 77 82 -0.12859 7 Singlet-A 5.7242 216.60 0.0619 0.000 76 79 -0.12481 77 80 0.62023 77 81 -0.15530 77 82 0.14348 77 84 -0.12446 8 Singlet-A 5.8952 210.31 0.0102 0.000 74 78 0.43887 75 79 -0.35827 75 81 0.12397 76 79 -0.20938 76 81 0.11930 76 82 -0.10038 77 84 -0.17967 77 85 -0.15425 9 Singlet-A 5.9063 209.92 0.0274 0.000 74 78 0.31801 75 78 -0.11320 75 79 0.49565 76 79 -0.15043 77 82 -0.26485 10 Singlet-A 5.9179 209.51 0.0216 0.000 74 78 0.32844 75 81 -0.15446 75 82 0.13946 77 82 0.36337 77 84 0.28665 77 85 0.26488 PT12694S 2023-11-28T13:36:19.000 -88.86106 -88.84033 -88.81460 -77.19393 -19.16252 -19.16107 -10.23267 -10.23151 -10.22891 -10.21528 -10.16137 -10.16017 -10.15968 -10.15854 -10.15809 -7.94776 -7.92671 -7.90245 -6.67614 -5.91136 -5.90780 -5.90179 -5.89067 -5.88680 -5.88047 -5.86683 -5.85919 -5.85894 -4.83815 -4.83792 -4.83633 -1.08381 -1.04059 -0.83864 -0.80667 -0.78213 -0.75800 -0.74128 -0.70588 -0.69043 -0.68870 -0.65749 -0.62546 -0.62270 -0.56223 -0.53454 -0.52015 -0.49831 -0.48660 -0.47593 -0.46452 -0.45211 -0.44302 -0.44171 -0.42834 -0.42412 -0.41141 -0.40041 -0.39167 -0.38957 -0.38828 -0.38316 -0.37374 -0.36777 -0.36312 -0.36067 -0.35099 -0.34113 -0.33867 -0.33645 -0.31817 -0.31036 -0.29633 -0.27132 -0.25461 -0.24891 -0.22914 -0.01760 -0.00830 0.00609 0.00725 0.01285 0.01983 0.02058 0.02448 0.03185 0.03233 0.03429 0.03924 0.04209 0.05092 0.05426 0.05554 0.05796 0.06026 0.06597 0.06811 0.07237 0.07662 0.07829 0.08002 0.08415 0.08768 0.08863 0.09148 0.09519 0.10219 0.10554 0.10757 0.10986 0.11427 0.11897 0.12279 0.12415 0.12878 0.13057 0.13220 0.13654 0.14084 0.14118 0.14736 0.15220 0.15357 0.15621 0.16308 0.16697 0.17155 0.17245 0.18059 0.18440 0.18906 0.19050 0.19461 0.19703 0.19946 0.20060 0.20603 0.21384 0.21619 0.21959 0.22384 0.22732 0.23200 0.23419 0.24089 0.24159 0.24717 0.25025 0.25135 0.25469 0.25574 0.25794 0.26434 0.26589 0.27069 0.27627 0.28376 0.28709 0.28822 0.30044 0.30591 0.30965 0.31982 0.32573 0.32936 0.33145 0.33756 0.33876 0.34506 0.34688 0.35351 0.35854 0.36032 0.37051 0.37741 0.38253 0.38602 0.39133 0.39318 0.40089 0.40547 0.41039 0.42086 0.42542 0.43378 0.44670 0.44877 0.46205 0.46986 0.48632 0.49728 0.50636 0.51205 0.51926 0.53256 0.53689 0.54007 0.54909 0.55762 0.55921 0.56658 0.57927 0.58508 0.58822 0.59876 0.60520 0.61680 0.62608 0.63492 0.64150 0.64635 0.64725 0.65945 0.66306 0.66738 0.66996 0.67561 0.68108 0.68669 0.69036 0.69584 0.70247 0.70738 0.71484 0.71987 0.72472 0.72786 0.73428 0.74760 0.75186 0.76049 0.76945 0.77900 0.78261 0.78607 0.79008 0.80605 0.82180 0.83033 0.84514 0.85002 0.85475 0.86209 0.87172 0.87950 0.88159 0.89146 0.89933 0.92201 0.92532 0.93665 0.94198 0.95222 0.96318 0.97061 0.98176 0.99876 1.00750 1.01775 1.02346 1.03781 1.04713 1.05548 1.06673 1.08350 1.10253 1.11683 1.12453 1.15048 1.17209 1.18352 1.19792 1.21602 1.24613 1.25118 1.25780 1.26908 1.27828 1.28793 1.31643 1.32902 1.37483 1.37693 1.41657 1.43350 1.45237 1.46179 1.46439 1.47033 1.47342 1.48000 1.48482 1.49489 1.52909 1.53595 1.54602 1.55105 1.55235 1.55638 1.56373 1.56709 1.57451 1.58160 1.60000 1.60661 1.61409 1.61750 1.62255 1.63294 1.63697 1.64281 1.64856 1.66368 1.66720 1.67503 1.68399 1.68947 1.69767 1.70687 1.71522 1.71967 1.72630 1.72896 1.73837 1.74312 1.75210 1.76018 1.77743 1.78655 1.79371 1.81182 1.83364 1.83693 1.83902 1.85317 1.86095 1.87744 1.88642 1.90409 1.91255 1.94306 1.95697 1.97637 1.97832 1.98597 1.99996 2.00290 2.01234 2.03544 2.05681 2.06860 2.08229 2.08814 2.10616 2.10935 2.12019 2.13711 2.15217 2.18049 2.19022 2.19943 2.23088 2.24980 2.28173 2.28731 2.31783 2.32253 2.32849 2.34935 2.42186 2.43203 2.44154 2.46621 2.47537 2.48148 2.49753 2.50030 2.50930 2.51453 2.52236 2.53004 2.53428 2.53850 2.54682 2.55520 2.56602 2.57401 2.58084 2.58527 2.58764 2.59475 2.60236 2.61186 2.63972 2.64513 2.64961 2.66084 2.66701 2.68584 2.69212 2.71097 2.72620 2.74467 2.75855 2.77707 2.78360 2.79777 2.81799 2.83919 2.85326 2.87236 2.88112 2.89391 2.92029 2.94074 2.95979 2.97971 3.00099 3.00806 3.03362 3.09196 3.09570 3.11028 3.16647 3.17473 3.20800 3.26122 3.26950 3.28955 3.32679 3.43266 3.68529 3.71387 3.77488 3.78141 3.78680 3.80542 3.81724 3.81900 3.82502 3.82739 3.82860 3.84260 3.84460 3.87739 3.97380 4.00490 4.22778 4.23093 4.25022 4.25536 5.07154 5.08657 5.10064 5.13243 5.43045 5.51311 7.15529 7.94686 7.98836 8.02363 13.92492 13.99393 14.00806 17.34982 17.37151 17.37488 17.41559 17.46141 17.47077 17.50743 17.55581 17.57768 23.73433 23.80546 23.84829 23.86712 23.94994 23.97376 23.97889 23.98174 23.98654 49.89448 49.90754 163.28296 189.14077 189.18313 189.21484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.082328 0.389211 -0.148946 -0.442743 -0.075604 -0.012039 0.455380 -0.556344 -0.598100 -0.648829 -0.688892 -0.206033 -0.216805 -0.545226 -0.562329 0.150360 0.169551 0.162117 0.163320 0.167364 0.165765 0.165017 0.154426 0.156030 0.240351 0.267240 0.189114 0.196726 0.204515 0.204374 0.167237 0.186970 0.163650 0.166538 0.166826 0.167478 -0.00000 -4.7465 -2.7718 -1.3456 5.6588 -119.4986 -111.2527 -132.9468 -7.9095 -13.0692 3.4076 1.7341 9.9800 -11.7141 -7.9095 -13.0692 3.4076 -58.9954 12.8996 -17.9773 9.5184 -45.2269 -24.9137 -4.3148 -5.4293 -10.7087 9.0860 -5069.9777 -1834.1019 -886.4154 -125.5936 -187.3383 -41.9665 15.1539 -58.3988 6.2596 -1164.1507 -1034.4934 -468.2045 15.9006 -38.4006 -21.0526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2023-11-28T00:00:00.000 0 Electronic spectrum Terbufos CONF393 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3630579 RMSD=9.408e-10 PG=C01 [X(C9H21O2P1S3)] 0 1.8881272485 0.2908864077 1.1789420948 0 -0.0392342403 -0.9725047564 -0.9755046912 0 -2.8848852601 0.3655715833 -2.1334733465 0 -1.7453366488 0.20739788 -0.5535595209 0 -2.4089859814 -0.3807431113 0.7903143128 0 -1.2144491308 1.573225769 0.1168033995 0 3.56144169 -0.2845887073 0.5415101472 0 3.4991239706 -0.614928383 -0.952136364 0 4.4865039926 0.9151332387 0.7841899454 0 4.0411602874 -1.4979994503 1.343765159 0 0.7598229092 -1.0512954165 0.7095960048 0 -3.449258349 -1.4113991654 0.8099910101 0 -0.4291603983 2.5457392259 -0.6442226099 0 -2.8925306222 -2.7979401181 0.5640167163 0 -0.1483010268 3.7103419995 0.2748008669 0 2.8775175365 -1.491581802 -1.1494322186 0 3.1139368329 0.223630656 -1.5360563208 0 4.5089032703 -0.8467976794 -1.3087090165 0 5.5033891438 0.650884753 0.4769519747 0 4.5198609807 1.1936290149 1.8416548249 0 4.1737893208 1.7875731371 0.2039374059 0 4.118889345 -1.2648389761 2.4083412265 0 3.3721741907 -2.3545346251 1.2256972436 0 5.0306725778 -1.8041616277 0.9860956442 0 1.2743487997 -2.0117095073 0.7307734007 0 -0.0358462616 -1.0842894924 1.4522666658 0 -3.8718723795 -1.3217956696 1.8105459333 0 -4.2170215754 -1.145594519 0.0800805684 0 0.4934444924 2.0621344972 -0.9724098849 0 -1.0098519897 2.8515497353 -1.5181331227 0 -3.6914417785 -3.5288583889 0.7225289456 0 -2.5254175717 -2.9122206326 -0.457714749 0 -2.0790434785 -3.0214084883 1.2589702433 0 -1.0789969428 4.1735671144 0.6119207325 0 0.424702469 3.3875158781 1.147038702 0 0.4361053644 4.4607512637 -0.2657883479 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8881,.2909,1.1789;-.0392,-.9725,-.9755;-2.8849,.3656,-2.1335;-1.7453,.2074,-.5536;-2.409,-.3807,.7903;-1.2144,1.5732,.1168;3.5614,-.2846,.5415;3.4991,-.6149,-.9521;4.4865,.9151,.7842;4.0412,-1.498,1.3438;.7598,-1.0513,.7096;-3.4493,-1.4114,.81;-.4292,2.5457,-.6442;-2.8925,-2.7979,.564;-.1483,3.7103,.2748;2.8775,-1.4916,-1.1494;3.1139,.2236,-1.5361;4.5089,-.8468,-1.3087;5.5034,.6509,.477;4.5199,1.1936,1.8417;4.1738,1.7876,.2039;4.1189,-1.2648,2.4083;3.3722,-2.3545,1.2257;5.0307,-1.8042,.9861;1.2743,-2.0117,.7308;-.0358,-1.0843,1.4523;-3.8719,-1.3218,1.8105;-4.217,-1.1456,.0801;.4934,2.0621,-.9724;-1.0099,2.8516,-1.5181;-3.6914,-3.5289,.7225;-2.5254,-2.9122,-.4577;-2.079,-3.0214,1.259;-1.079,4.1736,.6119;.4247,3.3875,1.147;.4361,4.4608,-.2658; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF393/op #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 Terbufos CONF393 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 35 36 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 896 A 806 A 806 1157 896 77 77 1690.3619745048 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430867941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.154762 0.000000 5.810277 3.350980 0.000000 4.026238 2.116836 1.954410 0.000000 4.366612 3.013971 3.054832 1.610074 0.000000 3.521152 3.009155 3.051644 1.611432 2.387159 0.000000 1.880817 3.967295 7.009520 5.440875 5.976383 5.142080 0.000000 2.820870 3.556457 6.566012 5.323481 6.164150 5.305509 1.531009 0.000000 2.701310 5.209799 7.946833 6.412979 7.016204 5.777487 1.534264 2.516115 0.000000 2.804074 4.722793 7.970834 6.323904 6.569548 6.209613 1.531701 2.518885 2.516876 0.000000 1.815161 1.866619 4.834713 3.075011 3.239985 3.337254 2.909495 3.233503 4.214328 3.371778 0.000000 5.614409 3.874131 3.484268 2.717190 1.464516 3.792475 7.105751 7.212453 8.269809 7.509913 4.225650 0.000000 3.711888 3.555254 3.605771 2.684843 3.813385 1.463428 5.034046 5.051341 5.372429 6.347258 4.023079 5.186007 0.000000 5.724829 3.720704 4.157441 3.405450 2.475453 4.703514 6.926124 6.922247 8.263507 7.097459 4.051129 1.514247 6.006908 0.000000 4.081322 4.848114 4.947339 3.937934 4.702492 2.393512 5.458278 5.789391 5.436367 6.769128 4.866922 6.116779 1.509896 7.069100 0.000000 3.094740 2.967681 6.133730 4.961086 5.739660 5.266934 2.187206 1.092631 3.481380 2.751389 2.852099 6.623735 5.243026 6.159215 6.184176 0.000000 2.979656 3.418691 6.030168 4.957631 6.023284 4.825793 2.185138 1.092022 2.783102 3.480966 3.494316 7.159106 4.329098 7.043994 5.106717 1.774070 0.000000 3.788298 4.562059 7.537784 6.387260 7.244329 6.375372 2.153386 1.095701 2.735896 2.771005 4.262743 8.254696 6.027879 7.880056 6.705563 1.761401 1.772973 0.000000 3.700339 5.955308 8.789703 7.335030 7.985495 6.790418 2.156487 2.767970 1.094659 2.739924 5.045093 9.193140 6.327926 9.077083 6.429832 3.759054 3.153447 2.533898 0.000000 2.860097 5.780473 8.444974 6.779558 7.182819 6.000127 2.189537 3.481099 1.094031 2.778833 4.523177 8.447329 5.700930 8.515194 5.529974 4.342148 3.785030 3.753432 1.767573 0.000000 2.900854 5.172879 7.570368 6.173071 6.955456 5.393204 2.186957 2.750217 1.093451 3.480199 4.468784 8.289245 4.741449 8.431457 4.731018 3.776875 2.568420 3.056192 1.770433 1.776134 0.000000 2.984628 5.368972 8.505244 6.732717 6.783273 6.461444 2.180985 3.478405 2.743226 1.092579 3.770234 7.736476 6.672586 7.410259 6.892992 3.774939 4.334022 3.760762 3.052393 2.554599 3.765585 0.000000 3.033617 4.288707 7.604854 5.993177 6.124314 6.139549 2.188289 2.790216 3.482440 1.093222 2.964654 6.898859 6.477610 6.315137 7.076770 2.574998 3.786939 3.160481 3.759686 3.779690 4.340926 1.773039 0.000000 3.781799 5.499408 8.780405 7.234031 7.577135 7.152899 2.159953 2.741653 2.780548 1.095809 4.345505 8.490848 7.168637 7.996430 7.598517 3.048649 3.761259 2.540653 2.551459 3.159060 3.774464 1.773415 1.763785 0.000000 2.424774 2.390990 5.581631 3.961370 4.028716 4.407135 2.872205 3.119745 4.345941 2.880087 1.089762 4.762259 5.055976 4.243684 5.913858 2.525046 3.676866 3.997355 5.003860 4.694848 4.808208 3.385773 2.182510 3.770707 0.000000 2.380649 2.430346 4.803816 2.934988 2.562216 3.199212 3.795982 4.300868 4.989556 4.099379 1.088916 3.488682 4.210353 3.447642 4.938377 3.927138 4.534519 5.322982 5.886017 5.108327 5.246613 4.267142 3.644099 5.138594 1.759907 0.000000 6.014754 4.751126 4.401890 3.528396 2.016554 4.279230 7.611860 7.903396 8.713192 7.928746 4.768423 1.089836 5.730269 2.166090 6.445611 7.371876 7.898710 8.955042 9.672925 8.760680 8.773941 8.013294 7.340627 8.953642 5.303346 3.860035 0.000000 6.367403 4.312555 2.992997 2.888133 2.087683 4.050774 7.839562 7.802947 8.971830 8.361738 5.017386 1.092191 5.338394 2.172261 6.338180 7.208599 7.630834 8.840802 9.892989 9.214566 8.889574 8.655774 7.769805 9.315279 5.597205 4.401009 1.773326 0.000000 3.116212 3.081037 3.954682 2.937282 4.183175 2.083823 4.148695 4.025070 4.510630 5.534032 3.548739 5.548630 1.092145 6.119294 2.164246 4.282994 3.250350 4.969798 5.402946 4.988516 3.873515 5.970099 5.711893 6.274586 4.484066 4.007392 6.184805 5.795322 0.000000 4.714817 3.982454 3.174032 2.909103 4.211202 2.085423 5.913901 5.715565 6.265806 7.254086 4.829775 5.435402 1.092905 6.308452 2.166658 5.840409 4.889981 6.646675 7.158603 6.679416 5.564864 7.659363 7.337171 8.027126 5.824641 5.026211 6.057068 5.368183 1.783505 0.000000 6.777194 4.770417 4.896312 4.401743 3.399988 5.703828 7.947476 7.937237 9.307613 8.018944 5.094334 2.133058 7.029312 1.094361 8.072195 7.127830 8.092933 8.863692 10.103241 9.538334 9.507641 8.304759 7.178223 8.894904 5.192387 4.457781 2.467278 2.523672 7.186466 7.274689 0.000000 5.693674 3.195577 3.698825 3.217100 2.824803 4.708284 6.704682 6.466615 8.084430 6.954516 3.952020 2.170950 5.849650 1.091681 7.074291 5.629245 6.542072 7.380504 8.833519 8.472370 8.210068 7.421250 6.158448 7.772186 4.081868 3.631436 3.080162 2.504339 5.841459 6.053303 1.769980 0.000000 5.168766 3.653999 4.861038 3.717770 2.702150 4.812768 6.310309 6.464990 7.669954 6.307524 3.498903 2.161296 6.110433 1.093005 7.071974 5.719114 6.731233 7.397496 8.461121 7.851853 7.958475 6.543773 5.491958 7.218325 3.541712 2.822135 2.531236 3.078865 6.118755 6.583852 1.773444 1.777127 0.000000 4.919405 5.484805 5.029836 4.187225 4.747888 2.650521 6.435354 6.806993 6.451501 7.675824 5.539854 6.070356 2.156388 7.203687 1.092896 7.130938 6.147886 7.753548 7.466948 6.460610 5.783700 7.734430 7.925008 8.555776 6.618913 5.425809 6.279798 6.198672 3.072592 2.507916 8.134154 7.310584 7.292903 0.000000 3.425163 4.871366 5.554033 4.208831 4.728300 2.653272 4.867253 5.466092 4.768917 6.081589 4.472886 6.176630 2.155525 7.042998 1.092405 5.924160 4.943799 6.375014 5.807859 4.697441 4.183887 6.073080 6.454837 6.942217 5.481497 4.505809 6.409244 6.575188 2.500685 3.073816 8.059720 7.138986 6.881539 1.779140 0.000000 4.645792 5.499992 5.593543 4.788791 5.714015 3.347911 5.739138 5.967887 5.484486 7.147992 5.607034 7.122886 2.135221 8.028511 1.094021 6.493966 5.170837 6.770926 6.383111 5.638481 4.619178 7.314113 7.569224 7.869333 6.602161 5.824253 7.503845 7.293993 2.501193 2.499738 9.046949 7.947840 8.039501 1.774368 1.774273 0.000000 C9H21O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0469,.0441,-.8625;.2865,-.7877,1.091;3.2529,.7367,1.4161;1.8457,.2812,.1385;2.2671,-.5582,-1.1692;1.1559,1.4941,-.6675;-3.5534,-.3903,.1763;-3.2044,-.4263,1.6666;-4.5457,.7439,-.1118;-4.1343,-1.7338,-.2752;-.8084,-1.187,-.3671;3.3183,-1.5777,-1.1877;.4945,2.5987,.0284;2.8619,-2.8882,-.5819;.0106,3.565,-1.026;-2.5291,-1.251,1.9066;-2.7448,.5076,1.997;-4.1225,-.5806,2.2444;-5.4788,.5483,.426;-4.7836,.8131,-1.1774;-4.159,1.7106,.2222;-4.4157,-1.7103,-1.3307;-3.4277,-2.5542,-.1243;-5.0299,-1.9609,.314;-1.2867,-2.1312,-.1077;-.1637,-1.3662,-1.2262;3.5448,-1.6848,-2.2484;4.1992,-1.1792,-.6797;-.3351,2.1915,.6104;1.2171,3.065,.7028;3.6407,-3.6394,-.7458;2.6947,-2.8015,.4934;1.9413,-3.2382,-1.0557;.8471,3.9505,-1.6143;-.7036,3.0823,-1.697;-.4873,4.4082,-.538; 0.5706621 0.2375530 0.2022465 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= 806 RedAO= T EigKep= 8.34D-06 NBF= 806 NBsUse= 806 1.00D-06 EigRej= -1.00D+00 NBFU= 806 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= 885 885 885 885 885 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.36850553377 -2042.43969960087 -0.071194067102 -2042.43584673895 0.003852861919 -2042.44224881497 -0.006402076015 -2042.44235857263 -0.000109757662 -2042.44236415885 -0.000005586216 -2042.44236487452 -0.000000715670 -2042.44236492781 -0.000000053289 -2042.44236493426 -0.000000006458 -2042.44236493451 -0.000000000241 -2042.44236493476 -0.000000000252 -2042.44236493 11 2.037512623613e+03 -8.213291157644e+03 2.443020992699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245097104 LenY= 4244293392 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. PT10871.200S 2023-11-28T13:43:56.000 -88.85783 -88.83942 -88.81099 -77.18008 -19.16027 -19.15876 -10.22973 -10.22774 -10.22595 -10.21349 -10.15938 -10.15880 -10.15800 -10.15709 -10.15661 -7.94356 -7.92474 -7.89831 -6.65849 -5.90670 -5.90356 -5.89852 -5.88835 -5.88489 -5.87923 -5.86170 -5.85565 -5.85549 -4.82082 -4.82067 -4.81901 -1.07570 -1.03413 -0.83593 -0.80099 -0.77809 -0.75574 -0.73483 -0.70032 -0.68949 -0.68782 -0.65345 -0.62244 -0.61989 -0.55869 -0.53319 -0.51591 -0.49445 -0.48373 -0.47394 -0.46212 -0.45029 -0.44227 -0.43955 -0.42647 -0.42196 -0.40864 -0.39950 -0.39049 -0.38839 -0.38718 -0.38193 -0.37222 -0.36737 -0.36160 -0.35825 -0.34882 -0.34038 -0.33776 -0.33467 -0.31669 -0.30839 -0.29493 -0.26923 -0.25310 -0.24770 -0.22836 -0.01526 -0.00857 0.00525 0.00606 0.01159 0.01836 0.01884 0.02324 0.03013 0.03154 0.03302 0.03762 0.04023 0.04937 0.05339 0.05428 0.05583 0.05869 0.06363 0.06673 0.06991 0.07457 0.07628 0.07810 0.08197 0.08552 0.08759 0.08988 0.09189 0.10059 0.10298 0.10510 0.10713 0.11149 0.11668 0.11874 0.12079 0.12543 0.12732 0.12913 0.13288 0.13656 0.13835 0.14284 0.14742 0.15005 0.15173 0.15714 0.16162 0.16619 0.16886 0.17450 0.17923 0.18117 0.18472 0.18584 0.18876 0.19094 0.19281 0.19716 0.20513 0.20827 0.21067 0.21496 0.21812 0.22261 0.22466 0.22651 0.22967 0.23207 0.23610 0.23679 0.24305 0.24362 0.24712 0.25074 0.25254 0.25343 0.25823 0.25999 0.26714 0.27186 0.27221 0.27859 0.28308 0.28935 0.29443 0.29614 0.30000 0.30273 0.30812 0.31003 0.31276 0.31700 0.32138 0.32292 0.32828 0.32998 0.33285 0.33636 0.34204 0.34462 0.34636 0.35166 0.35511 0.36078 0.36401 0.36693 0.36750 0.37621 0.37813 0.38219 0.38659 0.39049 0.39311 0.39829 0.40189 0.41281 0.41621 0.41910 0.42218 0.42995 0.43183 0.44142 0.44706 0.45204 0.45818 0.46233 0.47243 0.47610 0.48105 0.48603 0.48791 0.48870 0.49725 0.50426 0.51369 0.51784 0.52171 0.53129 0.53462 0.53649 0.53783 0.54417 0.54947 0.54999 0.55695 0.55986 0.56922 0.57335 0.57589 0.57942 0.58226 0.59361 0.59708 0.59829 0.59972 0.60689 0.60915 0.61280 0.61778 0.62469 0.63329 0.63588 0.63796 0.64289 0.64683 0.64864 0.65554 0.65898 0.65988 0.66324 0.67424 0.68567 0.69088 0.69349 0.69790 0.70258 0.70435 0.71382 0.71635 0.71948 0.72802 0.73481 0.73999 0.74343 0.74982 0.75284 0.76455 0.77076 0.77835 0.78652 0.79398 0.80354 0.80702 0.81522 0.82131 0.82406 0.82895 0.83388 0.83807 0.84158 0.84578 0.85761 0.86996 0.87094 0.87897 0.88660 0.89185 0.89466 0.89853 0.91597 0.92347 0.92876 0.94151 0.94194 0.95057 0.95308 0.96182 0.96545 0.97390 0.98640 0.99726 1.00591 1.00755 1.01565 1.01874 1.02232 1.02855 1.03317 1.04096 1.04902 1.05249 1.05688 1.05833 1.06368 1.07000 1.07939 1.08159 1.08803 1.09013 1.09480 1.09979 1.10701 1.11450 1.11759 1.12468 1.12848 1.13300 1.13887 1.14314 1.14787 1.15256 1.16106 1.16329 1.16915 1.17118 1.17771 1.18220 1.18894 1.19087 1.19694 1.19885 1.20537 1.20701 1.21286 1.22120 1.22537 1.23827 1.24029 1.24242 1.25111 1.25527 1.26138 1.26730 1.27382 1.27502 1.28148 1.29189 1.29426 1.30175 1.30316 1.30701 1.31408 1.31889 1.32498 1.33655 1.33733 1.34790 1.35666 1.36617 1.37209 1.37654 1.38460 1.39324 1.39865 1.40624 1.41421 1.41876 1.42258 1.42686 1.43518 1.43986 1.44334 1.45114 1.45553 1.45995 1.46675 1.47673 1.48263 1.49511 1.50346 1.50941 1.51071 1.52410 1.52856 1.53396 1.53871 1.54272 1.55038 1.55318 1.56328 1.58042 1.59241 1.59852 1.60365 1.60690 1.62228 1.63539 1.65171 1.66380 1.67609 1.69217 1.69342 1.70158 1.70499 1.71147 1.71562 1.72407 1.73111 1.76343 1.77021 1.77610 1.77793 1.78792 1.79663 1.79877 1.80561 1.81444 1.81681 1.83506 1.84409 1.85152 1.85956 1.86665 1.87423 1.89373 1.89856 1.90878 1.91083 1.92488 1.92860 1.93198 1.94541 1.95755 1.96686 1.98122 1.99546 2.01095 2.01511 2.02662 2.03801 2.04746 2.05119 2.06150 2.07244 2.08271 2.08928 2.09816 2.11479 2.12430 2.13079 2.14371 2.14562 2.15159 2.15989 2.17078 2.17553 2.17772 2.20077 2.21222 2.21393 2.23453 2.24219 2.25093 2.26474 2.27673 2.28462 2.28939 2.30716 2.31742 2.32573 2.34048 2.35078 2.35447 2.36233 2.37938 2.39643 2.42365 2.43590 2.46502 2.46860 2.47850 2.48849 2.49732 2.52180 2.54640 2.56672 2.61328 2.66797 2.68027 2.69678 2.71925 2.72471 2.76629 2.78133 2.81321 2.83531 2.85392 2.85813 2.87234 2.88100 2.89006 2.89997 2.90612 2.92157 2.92378 2.94185 2.94583 2.94874 2.95422 2.96414 2.98205 2.99320 3.00462 3.01397 3.02302 3.04013 3.05551 3.07162 3.08635 3.09235 3.10370 3.11430 3.11818 3.12281 3.13016 3.14477 3.15220 3.16587 3.18618 3.19275 3.19635 3.21676 3.22533 3.22618 3.23542 3.24797 3.25246 3.25557 3.26377 3.26795 3.27164 3.28224 3.28897 3.29232 3.30354 3.31842 3.33084 3.33774 3.34669 3.35359 3.37514 3.38302 3.39443 3.40197 3.41187 3.43543 3.45003 3.45938 3.47686 3.49949 3.53219 3.54440 3.56885 3.57451 3.59013 3.60767 3.61416 3.61882 3.62693 3.65377 3.66994 3.68741 3.69549 3.70678 3.71699 3.78540 3.80243 3.82453 3.83259 3.84310 3.84866 3.85832 3.86500 3.87327 3.88454 3.89041 3.90398 3.91459 3.94967 3.95192 3.95327 3.95975 3.97093 4.05494 4.07763 4.09934 4.14388 4.17043 4.20903 4.23167 4.25279 4.27213 4.28760 4.29014 4.29723 4.30652 4.30972 4.32244 4.33007 4.33162 4.33770 4.34682 4.35118 4.35188 4.35996 4.37383 4.37540 4.38099 4.38382 4.39350 4.40436 4.41731 4.42305 4.43644 4.45732 4.46468 4.49727 4.49838 4.51411 4.51997 4.52440 4.53071 4.54733 4.55865 4.56174 4.56497 4.57852 4.58436 4.59477 4.60147 4.61449 4.61877 4.62677 4.63777 4.66648 4.67776 4.68759 4.69721 4.70580 4.71037 4.72297 4.72694 4.73250 4.77574 4.78176 4.80713 4.81449 4.85717 4.87056 4.87970 4.91089 4.92151 4.94304 4.95364 4.98009 5.00376 5.12091 5.13728 5.14588 5.15759 5.19178 5.21796 5.24700 5.25519 5.27018 5.30762 5.32848 5.37145 5.40197 5.44456 5.47565 5.47959 5.48824 5.49294 5.51086 5.52042 5.54937 5.57397 5.58207 5.61548 5.63937 5.69475 5.74978 5.75535 5.75684 5.76871 5.79636 5.80175 5.81059 5.81347 5.82260 5.83435 5.85130 5.86199 5.87423 5.88369 5.89416 5.98663 6.27916 6.34740 6.43287 7.15683 7.18186 7.20039 7.20087 7.21305 7.21567 7.22170 7.24473 7.27262 7.28818 7.30481 7.31507 7.40045 7.43139 7.43777 7.46912 7.47338 7.50408 7.51884 7.59341 7.61566 7.71203 7.75116 7.75581 7.75731 7.84696 7.85213 7.88843 7.89260 7.95663 7.96183 7.97933 7.99231 7.99870 8.05898 8.10657 8.14798 8.21960 8.23421 8.24342 8.24701 8.25631 8.26448 8.27009 8.36722 8.42495 8.49816 8.60957 8.62353 14.21801 14.29514 14.30849 14.39597 14.41100 14.42417 14.43884 14.48544 14.53574 14.72000 14.78213 14.87391 14.95915 17.45541 17.48015 17.53687 17.63252 17.78198 17.79194 17.91271 17.95076 18.04614 24.01943 24.15014 24.22928 24.24241 24.39723 24.41126 24.49752 24.50060 24.51916 50.16085 50.17354 164.11595 189.33391 189.36360 189.58255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.653365 -0.409626 -0.664825 1.119692 -0.549642 -0.473255 0.177601 -0.548241 -0.324163 -0.374341 -0.047838 0.042684 0.037014 -0.465050 -0.586608 0.170404 0.167373 0.166285 0.166629 0.169146 0.165167 0.160471 0.155922 0.164279 0.219413 0.235301 0.169377 0.189646 0.227527 0.189822 0.165470 0.183236 0.163181 0.157888 0.172051 0.161376 -0.00000 -4.7653 -2.7025 -1.5028 5.6806 -119.4420 -111.1946 -131.6385 -7.6505 -13.1062 3.0939 1.3163 9.5637 -10.8801 -7.6505 -13.1062 3.0939 -57.6755 12.5583 -18.1746 9.4582 -43.6556 -24.8441 -2.9297 -5.2249 -10.7137 8.4979 -5067.3782 -1839.1415 -882.0910 -120.3001 -182.7181 -38.4117 14.0626 -59.0719 5.6596 -1165.1438 -1030.5585 -467.5156 14.5551 -37.5961 -19.9762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2023-11-28T00:00:00.000 0 Single Point Terbufos CONF393 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.4423649 RMSD=4.716e-09 Dipole=1.7254007,-0.8701354,1.1228412 Quadrupole=4.3122669,5.9333913,-10.2456582,4.4922379,-8.4072853,-4.5625416 PG=C01 [X(C9H21O2P1S3)] 0 1.8881272485 0.2908864077 1.1789420948 0 -0.0392342403 -0.9725047564 -0.9755046912 0 -2.8848852601 0.3655715833 -2.1334733465 0 -1.7453366488 0.20739788 -0.5535595209 0 -2.4089859814 -0.3807431113 0.7903143128 0 -1.2144491308 1.573225769 0.1168033995 0 3.56144169 -0.2845887073 0.5415101472 0 3.4991239706 -0.614928383 -0.952136364 0 4.4865039926 0.9151332387 0.7841899454 0 4.0411602874 -1.4979994503 1.343765159 0 0.7598229092 -1.0512954165 0.7095960048 0 -3.449258349 -1.4113991654 0.8099910101 0 -0.4291603983 2.5457392259 -0.6442226099 0 -2.8925306222 -2.7979401181 0.5640167163 0 -0.1483010268 3.7103419995 0.2748008669 0 2.8775175365 -1.491581802 -1.1494322186 0 3.1139368329 0.223630656 -1.5360563208 0 4.5089032703 -0.8467976794 -1.3087090165 0 5.5033891438 0.650884753 0.4769519747 0 4.5198609807 1.1936290149 1.8416548249 0 4.1737893208 1.7875731371 0.2039374059 0 4.118889345 -1.2648389761 2.4083412265 0 3.3721741907 -2.3545346251 1.2256972436 0 5.0306725778 -1.8041616277 0.9860956442 0 1.2743487997 -2.0117095073 0.7307734007 0 -0.0358462616 -1.0842894924 1.4522666658 0 -3.8718723795 -1.3217956696 1.8105459333 0 -4.2170215754 -1.145594519 0.0800805684 0 0.4934444924 2.0621344972 -0.9724098849 0 -1.0098519897 2.8515497353 -1.5181331227 0 -3.6914417785 -3.5288583889 0.7225289456 0 -2.5254175717 -2.9122206326 -0.457714749 0 -2.0790434785 -3.0214084883 1.2589702433 0 -1.0789969428 4.1735671144 0.6119207325 0 0.424702469 3.3875158781 1.147038702 0 0.4361053644 4.4607512637 -0.2657883479