Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Fosthiazate CONF299 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 75 75 484 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C9H18NO3PS2)] C1[X(C9H18NO3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 265.20496099999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.541,.3896,.862;-3.4877,.0398,.7208;.4773,-.5554,-.6418;.559,-2.0993,-.2617;.8835,-.1742,-2.0148;-1.2638,-.9251,1.7762;-1.181,-.2642,-.4152;-2.0639,.1168,-1.517;2.2528,1.8606,-.0135;-3.2355,.8507,-.8843;1.4436,3.1163,.2745;-1.7913,-.4704,.7928;3.6989,1.9881,.4339;-.0029,3.0637,-.186;1.8187,-2.8063,-.2756;1.5272,-4.2828,-.2242;-2.4026,-.7767,-2.045;-1.5458,.7622,-2.2222;2.2248,1.6371,-1.0802;-3.0184,1.907,-.7248;-4.1328,.763,-1.4931;1.4897,3.3448,1.3431;1.9556,3.9385,-.2353;4.1536,2.8489,-.0603;4.2813,1.1056,.1712;3.7817,2.1454,1.511;-.5868,2.3524,.3992;-.4773,4.039,-.0727;-.0786,2.7831,-1.2387;2.3768,-2.5537,-1.1803;2.4122,-2.4957,.5868;2.47,-4.831,-.2259;.985,-4.5538,.6825;.9491,-4.6087,-1.0895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489071/Gau-3136515.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489071/" chk=opt-b3lyp-pople.chk #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 Fosthiazate CONF299 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 -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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0702 1.8539 1.8159 1.773 1.5921 1.4817 1.6988 1.4446 1.205 1.4624 1.3691 1.5204 1.0917 1.0873 1.5214 1.5191 1.0903 1.0901 1.0878 1.519 1.0937 1.0945 1.0918 1.0895 1.0916 1.0906 1.0905 1.0921 1.506 1.0926 1.0919 1.0906 1.0906 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 102.5031 91.8061 104.0574 114.5062 109.0535 117.1662 100.632 110.3098 121.135 122.2411 121.8028 115.7811 106.1088 109.7794 110.8333 110.9317 110.5234 108.6593 111.1807 107.0409 106.8282 112.4149 109.9194 109.2595 105.0311 109.3275 110.1296 112.0304 111.3357 108.9219 114.8672 109.5709 106.4413 110.0914 109.2886 106.168 124.0986 110.3245 125.5756 109.2284 111.7066 112.0161 107.8686 107.5445 108.3072 111.7053 110.5969 111.538 107.1346 108.2187 107.4435 108.1008 109.8876 109.0978 110.7207 110.9256 108.0957 108.9868 111.6048 111.6221 107.8316 107.869 108.7851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 148.7755 19.6214 -104.5043 100.298 -136.5759 -19.6309 26.0131 -94.3691 145.9903 168.6148 -10.9961 -65.5765 61.9489 -178.4944 134.9047 -50.107 -116.0512 58.937 8.3387 -176.6731 -165.6983 -44.762 73.5839 -156.0146 84.0498 -35.9918 28.7149 -91.2207 148.7377 175.8451 -3.7587 -8.8618 171.5344 -33.8687 84.7086 -153.0415 85.313 -156.1096 -33.8597 -154.0931 -35.5158 86.7342 -61.6315 62.8828 177.2787 178.3817 -57.1039 57.292 56.445 -179.0406 -64.6448 -179.8469 60.9036 -60.808 -57.4885 -176.738 61.5505 64.8223 -54.4272 -176.1387 68.6073 -172.1606 -52.649 -55.6327 63.5994 -176.889 -171.8734 -52.6412 66.8703 -179.553 -60.5687 61.4058 60.0302 179.0146 -59.0109 -59.9816 59.0027 -179.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 500 A 484 A 762 500 1700.1846206163 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 9.14D-06 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Berny optimization. local minimum Step number 183 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00232 0.00274 0.00319 0.00363 0.00431 0.00531 0.00622 0.00838 0.01142 0.01516 0.02630 0.03161 0.03369 0.03986 0.04314 0.04457 0.04739 0.04843 0.05078 0.05269 0.05403 0.05424 0.05499 0.05588 0.05710 0.05851 0.05968 0.06264 0.07112 0.07584 0.07850 0.08664 0.08996 0.09084 0.10245 0.10714 0.11318 0.11602 0.12050 0.12435 0.13566 0.13786 0.14946 0.15104 0.15226 0.15573 0.15750 0.15966 0.16018 0.16326 0.17009 0.17257 0.17548 0.18573 0.19784 0.20976 0.22102 0.22610 0.22931 0.24372 0.24812 0.25332 0.26533 0.27758 0.28602 0.29071 0.30134 0.30827 0.31529 0.32199 0.33467 0.33817 0.34104 0.34301 0.34409 0.34541 0.34592 0.34644 0.34663 0.34707 0.34731 0.34787 0.34810 0.35049 0.35081 0.35247 0.35786 0.35957 0.37825 0.40728 0.43388 0.49297 0.62625 0.65432 0.93184 -1.50667379e-05 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.96505 3.57068 3.47693 3.40088 3.02185 2.82098 3.23264 2.77975 2.29339 2.79745 2.60835 2.88193 2.06527 2.05591 2.89132 2.88485 2.06113 2.05937 2.05775 2.88741 2.07088 2.07275 2.06866 2.06337 2.06815 2.06266 2.06678 2.06846 2.85257 2.06433 2.06275 2.06715 2.06520 2.06513 1.77834 1.59868 1.82518 1.99514 1.92361 2.03885 1.75764 1.90747 2.13153 2.11593 2.14876 2.01609 1.85829 1.90361 1.91666 1.94160 1.93971 1.90333 1.94628 1.87237 1.83906 1.96395 1.92205 1.91541 1.83016 1.89647 1.91535 1.95589 1.94570 1.91769 2.00935 1.90973 1.85003 1.92340 1.90675 1.85732 2.15722 1.92335 2.20256 1.90174 1.94826 1.94750 1.88905 1.87991 1.89528 1.94464 1.92919 1.93946 1.87646 1.88784 1.88384 1.87194 1.89925 1.88041 1.95034 1.95154 1.90808 1.90463 1.93312 1.93501 1.89297 1.89445 1.90277 2.74125 0.49019 -1.66615 1.75554 -2.36984 -0.32956 0.45830 -1.63588 2.55009 2.94365 -0.18818 -1.13760 1.08690 -3.13360 2.32916 -0.89024 -2.03362 1.03017 0.12269 -3.09672 -2.77951 -0.66686 1.40013 -2.69732 1.48913 -0.59569 0.51647 -1.58026 2.61810 3.05251 -0.07902 -0.16280 2.98886 -0.60299 1.45113 -2.67441 1.46901 -2.76005 -0.60240 -2.68970 -0.63558 1.52207 -1.09567 1.08139 3.07773 3.08256 -1.02358 0.97277 0.93953 3.11659 -1.17026 3.13508 1.04974 -1.07456 -1.00117 -3.08651 1.07237 1.14558 -0.93976 -3.06406 1.20170 -2.99616 -0.90494 -0.96819 1.11714 -3.07483 -3.00293 -0.91760 1.17362 -3.11841 -1.03567 1.07907 1.08469 -3.11576 -1.00102 -1.06062 1.02212 3.13686 -0.00011 -0.00009 -0.00004 0.00003 0.00024 -0.00012 -0.00007 -0.00004 0.00008 -0.00015 0.00032 0.00013 -0.00002 0.00004 0.00021 0.00024 0.00000 -0.00010 0.00001 -0.00000 -0.00005 0.00010 -0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00009 0.00015 0.00002 0.00005 0.00007 -0.00001 -0.00004 0.00024 -0.00011 0.00029 -0.00002 -0.00023 0.00001 -0.00021 0.00011 0.00005 0.00006 0.00002 -0.00008 -0.00002 -0.00003 -0.00001 -0.00009 0.00012 0.00001 0.00023 -0.00025 -0.00003 0.00004 -0.00008 0.00009 0.00016 -0.00001 -0.00006 -0.00010 -0.00000 0.00002 0.00017 -0.00009 -0.00001 -0.00003 -0.00008 0.00004 0.00000 0.00010 -0.00010 0.00000 0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00010 0.00002 0.00010 0.00002 0.00005 0.00002 -0.00005 -0.00007 0.00002 0.00004 0.00010 -0.00000 -0.00000 -0.00004 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0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.96505 3.57068 3.47693 3.40088 3.02185 2.82098 3.23264 2.77975 2.29339 2.79745 2.60835 2.88193 2.06527 2.05591 2.89132 2.88485 2.06113 2.05937 2.05775 2.88741 2.07088 2.07275 2.06866 2.06337 2.06815 2.06266 2.06678 2.06846 2.85256 2.06433 2.06275 2.06715 2.06520 2.06513 1.77834 1.59868 1.82518 1.99514 1.92361 2.03885 1.75764 1.90747 2.13153 2.11593 2.14876 2.01609 1.85829 1.90361 1.91666 1.94160 1.93971 1.90333 1.94628 1.87237 1.83907 1.96395 1.92205 1.91541 1.83016 1.89647 1.91535 1.95589 1.94570 1.91769 2.00935 1.90973 1.85003 1.92340 1.90675 1.85732 2.15722 1.92335 2.20256 1.90174 1.94826 1.94750 1.88905 1.87991 1.89528 1.94464 1.92919 1.93946 1.87646 1.88784 1.88384 1.87195 1.89925 1.88040 1.95034 1.95154 1.90808 1.90463 1.93312 1.93501 1.89297 1.89445 1.90277 2.74125 0.49020 -1.66615 1.75554 -2.36984 -0.32955 0.45830 -1.63588 2.55009 2.94365 -0.18818 -1.13757 1.08693 -3.13357 2.32916 -0.89024 -2.03362 1.03016 0.12268 -3.09672 -2.77942 -0.66677 1.40022 -2.69732 1.48913 -0.59569 0.51647 -1.58026 2.61810 3.05250 -0.07902 -0.16280 2.98887 -0.60299 1.45114 -2.67440 1.46901 -2.76005 -0.60240 -2.68970 -0.63557 1.52207 -1.09566 1.08139 3.07773 3.08256 -1.02358 0.97277 0.93954 3.11659 -1.17025 3.13508 1.04974 -1.07456 -1.00117 -3.08651 1.07238 1.14558 -0.93976 -3.06406 1.20170 -2.99616 -0.90494 -0.96819 1.11714 -3.07483 -3.00293 -0.91759 1.17362 -3.11841 -1.03567 1.07907 1.08469 -3.11576 -1.00102 -1.06061 1.02212 3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000089 0.000243 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.268232e-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 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0982 1.8895 1.8399 1.7997 1.5991 1.4928 1.7106 1.471 1.2136 1.4803 1.3803 1.5251 1.0929 1.0879 1.53 1.5266 1.0907 1.0898 1.0889 1.528 1.0959 1.0969 1.0947 1.0919 1.0944 1.0915 1.0937 1.0946 1.5095 1.0924 1.0916 1.0939 1.0929 1.0928 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 101.8911 91.5977 104.5751 114.3131 110.2148 116.8177 100.7054 109.2902 122.1276 121.2338 123.1151 115.5135 106.472 109.0688 109.8163 111.2454 111.1373 109.0527 111.5135 107.2788 105.3707 112.5263 110.1256 109.7447 104.8604 108.6598 109.7416 112.0643 111.4806 109.8758 115.1271 109.4193 105.9989 110.2029 109.2486 106.4164 123.5998 110.2001 126.1975 108.9617 111.6273 111.5833 108.2345 107.7108 108.5915 111.4198 110.5342 111.1228 107.5135 108.1654 107.9362 107.2545 108.819 107.7393 111.7465 111.8148 109.3248 109.1275 110.7597 110.868 108.4594 108.5437 109.0208 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 157.062 28.0859 -95.4636 100.5849 -135.7819 -18.8822 26.2587 -93.7289 146.1092 168.6589 -10.7822 -65.1795 62.2747 -179.5422 133.4511 -51.0069 -116.5178 59.0241 7.0293 -177.4287 -159.254 -38.2083 80.2218 -154.5452 85.3211 -34.1306 29.5917 -90.542 150.0062 174.8957 -4.5274 -9.3276 171.2493 -34.5489 83.1439 -153.2322 84.1682 -158.1391 -34.5152 -154.1085 -36.4158 87.2081 -62.777 61.9588 176.3408 176.6175 -58.6467 55.7353 53.8314 178.5672 -67.0508 179.6268 60.1456 -61.5676 -57.3631 -176.8442 61.4425 65.6367 -53.8445 -175.5577 68.8521 -171.6673 -51.8495 -55.4735 64.0072 -176.175 -172.055 -52.5744 67.2434 -178.6718 -59.3397 61.8259 62.1482 -178.5197 -57.3541 -60.7688 58.5632 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400587271 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.541,.3896,.862;-3.4877,.0398,.7208;.4772,-.5554,-.6418;.559,-2.0993,-.2617;.8835,-.1742,-2.0148;-1.2638,-.9251,1.7762;-1.181,-.2642,-.4152;-2.0639,.1168,-1.517;2.2528,1.8606,-.0135;-3.2355,.8507,-.8843;1.4436,3.1163,.2745;-1.7913,-.4704,.7928;3.6989,1.9881,.4339;-.0029,3.0637,-.186;1.8187,-2.8063,-.2756;1.5272,-4.2828,-.2242;-2.4026,-.7767,-2.045;-1.5458,.7622,-2.2222;2.2248,1.6371,-1.0802;-3.0184,1.907,-.7248;-4.1328,.763,-1.4931;1.4897,3.3448,1.3431;1.9556,3.9385,-.2353;4.1536,2.8489,-.0603;4.2813,1.1056,.1712;3.7817,2.1453,1.511;-.5868,2.3524,.3993;-.4773,4.039,-.0727;-.0786,2.7831,-1.2387;2.3768,-2.5537,-1.1803;2.4122,-2.4957,.5868;2.47,-4.831,-.2259;.985,-4.5538,.6825;.9491,-4.6087,-1.0895; 0.000000 5.042851 0.000000 2.070229 4.234614 0.000000 2.902040 4.681597 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7.297252 7.701264 6.557506 3.074400 7.048136 8.515396 2.610937 3.083681 1.767773 1.775372 0.000000 2.986447 3.497040 3.322085 4.629948 3.975543 3.396994 2.748784 3.311106 2.927943 3.224062 2.178113 2.892222 4.332238 1.091512 5.787721 7.005175 4.370921 3.347281 3.247491 2.651696 4.260767 2.493734 3.069983 4.805720 5.061073 4.549089 0.000000 4.335351 4.713848 4.792324 6.245037 5.048505 5.122238 4.285197 4.407927 3.512197 4.056240 2.168672 4.542256 4.702618 1.093691 7.336173 8.620262 5.497983 4.137611 3.762203 3.107545 4.883326 2.535286 2.449398 4.788753 5.619167 4.945633 1.762398 0.000000 3.624984 4.429769 3.490894 5.053862 3.419876 4.724964 3.195597 3.165689 2.798151 3.365774 2.176730 3.953536 4.213922 1.094581 6.125730 7.392699 4.207766 2.626545 2.568372 2.682028 4.206669 3.080522 2.552161 4.383340 4.886902 4.792326 1.770440 1.769633 0.000000 3.637096 6.758849 2.802065 2.096141 2.941953 5.033186 4.316669 5.218829 4.696125 6.605859 6.044467 5.104608 5.135144 6.297603 1.092395 2.166530 5.212075 5.218693 4.380708 7.018486 7.357435 6.534509 6.738115 5.980400 4.490018 5.672044 5.997217 7.388691 6.033945 0.000000 3.144120 6.508975 3.078982 2.081761 3.919153 4.246626 4.399981 5.655462 4.708094 6.804277 5.936404 4.732170 5.061061 6.278062 1.091559 2.166735 5.789638 5.886848 4.799789 7.180086 7.675297 6.133989 6.790339 6.082146 4.539641 5.257710 5.781319 7.330352 6.314356 1.781578 0.000000 5.521140 7.846441 4.764310 3.354710 5.234245 5.890022 5.874493 6.833252 6.952256 8.114816 8.225290 6.257607 7.311145 8.397130 2.134797 1.093891 6.565023 7.121387 6.794949 8.730174 8.771123 8.542793 9.031125 8.248446 6.629759 7.628643 7.881135 9.461613 8.231253 2.506572 2.498269 0.000000 5.112255 6.474690 4.241455 2.645254 5.101588 4.522191 4.912683 5.946094 6.783955 7.034410 7.823344 4.986709 7.417064 7.758621 2.154626 1.092854 5.663509 6.476488 6.735911 7.729213 7.677081 8.061192 8.756246 8.418260 6.966137 7.642811 7.058441 8.755876 7.678223 3.073150 2.508494 1.774254 0.000000 5.433279 6.742340 4.054571 2.667263 4.404125 5.279916 4.852620 5.548677 6.779100 6.859237 7.911291 5.355927 7.467527 7.783539 2.155952 1.092819 5.089778 5.890191 6.448191 7.594403 7.376981 8.374879 8.720799 8.344867 6.931463 7.932660 7.246471 8.814418 7.459291 2.502125 3.074027 1.775164 1.779620 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,-.3945,-.8829;-3.5202,-.2689,-.6952;.4797,.656,.5268;.4973,2.1698,.012;.8843,.4221,1.9446;-1.3706,.7382,-1.9174;-1.1782,.2769,.3424;-2.0248,-.0531,1.511;2.17,-1.908,.1082;-3.1645,-.921,.9881;1.3168,-3.1337,-.2245;-1.8364,.3421,-.8691;3.652,-2.1307,-.1825;-.1663,-3.0046,.1196;1.7337,2.9653,-.0366;1.3298,4.4196,-.0597;-2.4024,.8732,1.9513;-1.4357,-.5854,2.2547;2.0374,-1.6313,1.1549;-2.8755,-1.9683,.9024;-4.0524,-.8319,1.6122;1.4389,-3.386,-1.2839;1.7488,-3.9662,.3442;3.9991,-3.0001,.385;4.2538,-1.2684,.1114;3.8281,-2.3337,-1.2434;-.6639,-2.2796,-.5271;-.675,-3.9641,-.0092;-.3041,-2.6867,1.1579;2.3403,2.7276,.8402;2.2769,2.6808,-.9396;2.2286,5.0403,-.12;.7026,4.6337,-.9286;.7835,4.6864,.8484; 0.4247973 0.3588142 0.2388241 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= 490 490 490 490 490 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 8.98D-06 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 491 491 491 491 491 MxSgAt= 34 MxSgA2= 34. 1 3.42239394e-01 -9.72378552e-01 1.32217419e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 15 8 8 8 7 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 0.003335794 -0.002746167 0.009850209 -0.011457232 0.000038385 0.007166804 -0.001764152 0.000407284 0.004031175 -0.006638807 -0.001967358 -0.000648658 0.001931781 0.002142930 -0.011345744 0.005731383 -0.006906310 0.015404364 0.005647810 -0.000214340 -0.004316357 -0.003386116 0.002061474 -0.007766510 0.002662301 0.003058444 -0.003529500 -0.002741539 0.005386631 -0.005885461 0.000276750 0.003619538 0.000370092 -0.003146236 0.002034860 -0.003485018 0.004537978 0.000789540 0.000158941 -0.004479908 0.001008198 -0.001026776 0.010777559 -0.006610733 0.000026519 -0.000268632 -0.003518825 0.000152764 0.000073386 -0.001530234 -0.000176051 0.001718725 0.000011981 -0.000056514 -0.001040441 -0.001002832 -0.000160315 0.000846925 0.000211902 0.000745892 -0.000939888 -0.000421981 -0.000417411 0.000089043 -0.000070187 0.001714666 0.000840428 0.001196528 -0.000887857 0.000654202 0.001750911 -0.000829344 0.000898586 -0.001657923 -0.000467947 -0.000302620 0.000298749 0.002015615 -0.000666390 -0.001527637 0.000572512 -0.000912321 0.002171739 0.000427106 0.000356708 -0.000827851 -0.001518024 -0.001178311 0.001298354 -0.001248346 -0.001022029 0.000992406 0.001132985 0.002292994 -0.001006288 0.000037675 -0.001344396 0.000871660 0.001490710 -0.001383335 0.000657152 -0.001532195 0.015404364 0.003660527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1772.37346639524 -1772.37346682471 -0.000000429469 -1772.37346682520 -0.000000000493 -1772.37346682941 -0.000000004207 -1772.37346682932 0.000000000090 -1772.37346682946 -0.000000000145 -1772.37346682946 0.000000000000 -1772.37346683 7 1.767994683273e+03 -7.562311958318e+03 2.334554255261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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) PT569771.600S 2024-09-20T04:10:00.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 0.070174 0.012408 0.161690 -0.098957 -0.291488 -0.312034 0.023552 -0.406902 0.054843 -0.468816 -0.496365 0.103245 -0.583962 -0.533357 -0.149021 -0.483374 0.218525 0.217127 0.240114 0.246236 0.236481 0.177143 0.162103 0.162514 0.173258 0.175854 0.183379 0.156995 0.162311 0.202703 0.196542 0.165376 0.162722 0.158981 -0.00000 -88.86819 -88.85726 -77.19337 -19.16403 -19.12586 -19.10474 -14.36596 -10.31999 -10.23360 -10.22621 -10.21409 -10.21396 -10.16908 -10.16334 -10.16169 -10.15436 -7.95492 -7.94431 -6.67568 -5.91833 -5.91502 -5.90915 -5.90786 -5.90418 -5.89854 -4.83782 -4.83723 -4.83634 -1.08340 -1.06900 -0.99794 -0.95756 -0.82771 -0.81496 -0.77214 -0.74630 -0.74343 -0.72073 -0.65880 -0.63498 -0.63077 -0.61224 -0.57423 -0.55087 -0.51706 -0.51062 -0.49953 -0.48513 -0.47041 -0.45714 -0.44322 -0.43826 -0.43508 -0.42995 -0.42887 -0.42206 -0.41315 -0.39959 -0.39877 -0.38968 -0.38049 -0.37564 -0.36089 -0.35477 -0.35293 -0.34460 -0.34020 -0.32973 -0.32544 -0.31406 -0.30731 -0.29520 -0.28932 -0.26485 -0.25478 -0.02512 -0.01200 -0.00540 0.00277 0.01168 0.01564 0.01921 0.02305 0.02940 0.03276 0.03570 0.03662 0.04687 0.05045 0.05631 0.05864 0.06754 0.06951 0.07146 0.07283 0.07606 0.07804 0.08175 0.08354 0.08588 0.08920 0.09550 0.10025 0.10299 0.10479 0.10917 0.11208 0.11691 0.12250 0.12369 0.12714 0.13102 0.13521 0.13901 0.14550 0.14850 0.15140 0.15372 0.15562 0.15848 0.16611 0.16806 0.17090 0.17825 0.18218 0.18469 0.18738 0.19022 0.19321 0.19641 0.19733 0.20534 0.20787 0.21334 0.21823 0.22026 0.22399 0.22876 0.23331 0.23587 0.23769 0.24083 0.24594 0.25024 0.25223 0.25476 0.26206 0.26400 0.27198 0.27512 0.27682 0.28265 0.28474 0.28946 0.29146 0.30368 0.30601 0.30923 0.31416 0.31887 0.32471 0.32754 0.33060 0.33629 0.34295 0.34728 0.35092 0.35433 0.36154 0.36369 0.36849 0.37453 0.37763 0.38334 0.38574 0.39933 0.40155 0.40499 0.42165 0.42981 0.43734 0.44225 0.44753 0.46080 0.46548 0.47742 0.48796 0.48964 0.50756 0.51238 0.52228 0.53676 0.54715 0.55233 0.55829 0.56170 0.56865 0.57483 0.58421 0.59392 0.59886 0.60677 0.61038 0.62175 0.63129 0.64403 0.64736 0.65912 0.66238 0.67065 0.68022 0.68089 0.68650 0.69350 0.69664 0.70460 0.70932 0.71809 0.72227 0.72713 0.73255 0.73777 0.74665 0.75452 0.75849 0.76132 0.76822 0.77401 0.78591 0.78637 0.80352 0.80769 0.82954 0.85275 0.85597 0.86501 0.87575 0.88054 0.89461 0.89916 0.90957 0.92633 0.93487 0.94903 0.96330 0.97199 0.99192 0.99959 1.00847 1.01570 1.02750 1.04234 1.05172 1.05582 1.07774 1.07833 1.09177 1.10583 1.11205 1.13216 1.14720 1.16562 1.17062 1.18307 1.20657 1.21529 1.21694 1.23333 1.23862 1.25578 1.26494 1.26572 1.28685 1.29584 1.30508 1.33910 1.35625 1.36608 1.39061 1.39929 1.41123 1.42781 1.46292 1.46698 1.47196 1.50579 1.51683 1.52157 1.52958 1.53903 1.55081 1.55833 1.56480 1.56982 1.57344 1.58096 1.58477 1.59283 1.59662 1.60854 1.61414 1.62351 1.62445 1.63252 1.64239 1.64690 1.65231 1.65495 1.67085 1.69053 1.71058 1.71707 1.71872 1.72656 1.74407 1.75617 1.75824 1.76867 1.77938 1.78715 1.79398 1.80040 1.81142 1.82645 1.83496 1.84701 1.85415 1.86357 1.87823 1.88345 1.89418 1.92048 1.93148 1.94175 1.95508 1.98350 1.98735 2.00663 2.01669 2.02822 2.05246 2.07700 2.09567 2.10579 2.11343 2.13439 2.13746 2.16260 2.17139 2.17320 2.18763 2.20826 2.22286 2.22670 2.26757 2.27191 2.29853 2.30991 2.33963 2.37359 2.39612 2.41397 2.43800 2.46412 2.46994 2.48149 2.48662 2.49325 2.50082 2.50703 2.53923 2.54955 2.55998 2.56469 2.57124 2.58144 2.58664 2.59452 2.61849 2.62838 2.63170 2.64008 2.64431 2.66414 2.67752 2.68500 2.69697 2.70105 2.71509 2.72804 2.75336 2.76372 2.77377 2.78323 2.79128 2.82942 2.83284 2.84327 2.84886 2.85866 2.86923 2.88817 2.91381 2.91924 2.92767 2.93369 2.94647 2.96409 2.98146 2.98454 3.02533 3.06506 3.08762 3.09076 3.10340 3.16841 3.17435 3.26498 3.27229 3.29319 3.34925 3.36648 3.42254 3.44973 3.48580 3.57170 3.61548 3.68028 3.78033 3.80962 3.81160 3.81773 3.82042 3.82446 3.83044 3.85752 3.86482 3.91815 3.97008 4.00717 4.02287 4.15630 4.17673 4.22886 4.33032 4.43517 4.79987 5.03087 5.07756 5.09605 5.10600 5.14097 5.21023 5.25626 5.47954 5.73642 7.28010 7.95418 7.99898 14.00457 14.02619 14.11277 17.32393 17.39342 17.43636 17.47612 17.49907 17.54035 23.78825 23.82448 23.83372 23.86168 23.89745 23.90442 23.95613 23.97358 24.00173 35.49249 49.90611 49.94818 49.99423 163.40459 189.12586 189.19814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 0.098197 0.000290 0.069079 -0.120912 -0.308318 -0.305328 0.028009 -0.411040 0.102101 -0.427131 -0.522398 0.109761 -0.608458 -0.494651 -0.151574 -0.497832 0.218433 0.219825 0.238946 0.248793 0.237103 0.178398 0.162322 0.165351 0.174515 0.177588 0.198259 0.157724 0.159759 0.208915 0.200846 0.167798 0.165175 0.160454 -0.00000 3.32512250e-01 -1.00954282e+00 1.37451029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8452 -2.5660 3.4937 4.4164 -107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654 7.1572 11.6736 -18.8307 5.7591 -15.6796 -0.9654 4.2729 29.1974 7.6135 37.8488 -8.4943 33.4993 -8.9628 -6.2289 6.6649 -0.9989 -3113.6949 -2594.1449 -816.7427 50.2940 -100.9857 75.4727 -10.0861 -65.1190 -2.3548 -912.4776 -653.1500 -587.4123 -17.8389 -8.7893 1.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1772.3734668 3.811E-9 1.08E-4 5.6060441,8.6047628,-14.2108069,-4.8885603,11.2530843,0.5729414 C01 [X(C9H18N1O3P1S2)] 0.3112447 1.0804673 -1.3246648 -0.000005305 0.000147735 -0.000211491 -0.000127690 0.000001661 0.000010686 0.000185014 0.000066725 -0.000165937 -0.000048569 -0.000199779 0.000170345 -0.000056759 0.000032562 0.000123895 0.000032001 -0.000142382 0.000014444 0.000226808 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-0.000012063 -0.000014931 0.000001754 0.000059991 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7025,.3671,.8405;-3.4428,.2042,.6912;.5536,-.6215,-.6105;.589,-2.1591,-.1728;.9433,-.3128,-2.0181;-1.2736,-.8435,1.8424;-1.1057,-.2672,-.3928;-1.9658,.1134,-1.536;2.2254,1.9335,-.0777;-3.1082,.9435,-.9601;1.3646,3.133,.3238;-1.7523,-.3994,.8195;3.708,2.1548,.2111;-.1203,3.0079,-.0136;1.8326,-2.9447,-.1751;1.4416,-4.4019,-.2219;-2.3392,-.793,-2.0191;-1.388,.6879,-2.2569;2.0857,1.7086,-1.1358;-2.8274,1.9877,-.8242;-4.0008,.8778,-1.5802;1.4942,3.3327,1.3935;1.7842,3.997,-.2059;4.0424,3.0547,-.3148;4.3146,1.3138,-.1312;3.892,2.3057,1.2793;-.6057,2.2468,.6;-.6361,3.9551,.1679;-.2648,2.7415,-1.0654;2.4292,-2.6576,-1.044;2.3816,-2.7011,.7364;2.3463,-5.0166,-.2008;.8242,-4.6652,.6405;.8894,-4.6276,-1.1375; Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Fosthiazate CONF299 octanol EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7025,.3671,.8405;-3.4428,.2042,.6912;.5536,-.6215,-.6105;.589,-2.1591,-.1728;.9433,-.3128,-2.0181;-1.2736,-.8435,1.8424;-1.1057,-.2672,-.3928;-1.9658,.1134,-1.536;2.2254,1.9335,-.0777;-3.1082,.9435,-.9601;1.3646,3.133,.3238;-1.7523,-.3994,.8195;3.708,2.1548,.2111;-.1203,3.0079,-.0136;1.8326,-2.9447,-.1751;1.4416,-4.4019,-.2219;-2.3392,-.793,-2.0191;-1.388,.6879,-2.2569;2.0857,1.7086,-1.1358;-2.8274,1.9877,-.8242;-4.0008,.8778,-1.5802;1.4942,3.3327,1.3935;1.7842,3.997,-.2059;4.0424,3.0547,-.3148;4.3146,1.3138,-.1312;3.892,2.3057,1.2793;-.6057,2.2468,.6;-.6361,3.9551,.1679;-.2648,2.7415,-1.0654;2.4292,-2.6576,-1.044;2.3816,-2.7011,.7364;2.3462,-5.0166,-.2008;.8242,-4.6652,.6405;.8894,-4.6276,-1.1375; Optimization Fosthiazate CONF299 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 3 9 10 12 4 5 7 15 12 8 12 10 17 18 11 13 19 20 21 14 22 23 24 25 26 27 28 29 16 30 31 32 33 34 2.0982 1.8895 1.8399 1.7997 1.5991 1.4928 1.7106 1.471 1.2136 1.4803 1.3803 1.5251 1.0929 1.0879 1.53 1.5266 1.0907 1.0898 1.0889 1.528 1.0959 1.0969 1.0947 1.0919 1.0944 1.0915 1.0937 1.0946 1.5095 1.0924 1.0916 1.0939 1.0929 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 10 1 1 1 4 4 5 3 3 3 8 7 7 7 10 10 17 1 1 1 11 11 13 2 2 2 8 8 20 9 9 9 14 14 22 2 2 6 9 9 9 24 24 25 11 11 11 27 27 28 4 4 4 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 12 4 5 7 5 7 7 15 8 12 12 10 17 18 17 18 18 11 13 19 13 19 19 8 20 21 20 21 21 14 22 23 22 23 23 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 101.8911 91.5977 104.5751 114.3131 110.2148 116.8177 100.7054 109.2902 122.1276 121.2338 123.1151 115.5135 106.472 109.0688 109.8163 111.2454 111.1373 109.0527 111.5135 107.2788 105.3707 112.5263 110.1256 109.7447 104.8604 108.6598 109.7416 112.0643 111.4806 109.8758 115.1271 109.4193 105.9989 110.2029 109.2486 106.4164 123.5998 110.2001 126.1975 108.9617 111.6273 111.5833 108.2345 107.7108 108.5915 111.4198 110.5342 111.1228 107.5135 108.1654 107.9362 107.2545 108.819 107.7393 111.7465 111.8148 109.3248 109.1275 110.7597 110.868 108.4594 108.5437 109.0208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 3 3 3 12 12 12 10 10 1 5 7 1 1 4 4 5 5 3 3 3 3 3 3 12 12 12 3 3 8 8 7 7 7 17 17 17 18 18 18 1 1 1 13 13 13 19 19 19 1 1 1 11 11 11 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 3 3 9 9 9 10 10 10 12 12 4 4 4 7 7 7 7 7 7 15 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 4 5 7 11 13 19 8 20 21 6 7 15 15 15 8 12 8 12 8 12 16 30 31 10 17 18 10 17 18 2 6 2 6 2 20 21 2 20 21 2 20 21 14 22 23 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 157.062 28.0859 -95.4636 100.5849 -135.7819 -18.8822 26.2587 -93.7289 146.1092 168.6589 -10.7822 -65.1795 62.2747 -179.5422 133.4511 -51.0069 -116.5178 59.0241 7.0293 -177.4287 -159.254 -38.2083 80.2218 -154.5452 85.3211 -34.1306 29.5917 -90.542 150.0062 174.8957 -4.5274 -9.3276 171.2493 -34.5489 83.1439 -153.2322 84.1682 -158.1391 -34.5152 -154.1085 -36.4158 87.2081 -62.777 61.9588 176.3408 176.6175 -58.6467 55.7353 53.8314 178.5672 -67.0508 179.6268 60.1456 -61.5676 -57.3631 -176.8442 61.4425 65.6367 -53.8445 -175.5577 68.8521 -171.6673 -51.8495 -55.4735 64.0072 -176.175 -172.055 -52.5744 67.2434 -178.6718 -59.3397 61.8259 62.1482 -178.5197 -57.3541 -60.7688 58.5632 179.7289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00208 0.00293 0.00297 0.00370 0.00376 0.00434 0.00452 0.00784 0.00913 0.01504 0.01755 0.03397 0.03628 0.03826 0.03862 0.04293 0.04311 0.04350 0.04441 0.04455 0.04491 0.04546 0.04579 0.04606 0.04651 0.05257 0.05808 0.06269 0.06809 0.07395 0.07456 0.08445 0.08897 0.09458 0.09585 0.09816 0.10528 0.10777 0.11464 0.12072 0.12214 0.12264 0.12276 0.12515 0.13267 0.13371 0.14117 0.14205 0.14318 0.15259 0.15846 0.16173 0.16574 0.16811 0.17221 0.17371 0.19387 0.20420 0.20909 0.21993 0.22610 0.23503 0.23618 0.25091 0.26839 0.27729 0.28153 0.29648 0.29839 0.31001 0.31614 0.31767 0.32257 0.33032 0.33077 0.33262 0.33279 0.33377 0.33479 0.33532 0.33550 0.33712 0.34062 0.34076 0.34221 0.34293 0.34321 0.34705 0.34782 0.34956 0.36786 0.39401 0.48404 0.57385 0.79364 Angle between quadratic step and forces= 70.07 degrees. 1 2 3 0.03098769 0.00035187 0.00000004 0.00017175 0.00000290 0.00000290 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.96505 3.57068 3.47693 3.40088 3.02185 2.82098 3.23264 2.77975 2.29339 2.79745 2.60835 2.88193 2.06527 2.05591 2.89132 2.88485 2.06113 2.05937 2.05775 2.88741 2.07088 2.07275 2.06866 2.06337 2.06815 2.06266 2.06678 2.06846 2.85257 2.06433 2.06275 2.06715 2.06520 2.06513 1.77834 1.59868 1.82518 1.99514 1.92361 2.03885 1.75764 1.90747 2.13153 2.11593 2.14876 2.01609 1.85829 1.90361 1.91666 1.94160 1.93971 1.90333 1.94628 1.87237 1.83906 1.96395 1.92205 1.91541 1.83016 1.89647 1.91535 1.95589 1.94570 1.91769 2.00935 1.90973 1.85003 1.92340 1.90675 1.85732 2.15722 1.92335 2.20256 1.90174 1.94826 1.94750 1.88905 1.87991 1.89528 1.94464 1.92919 1.93946 1.87646 1.88784 1.88384 1.87194 1.89925 1.88041 1.95034 1.95154 1.90808 1.90463 1.93312 1.93501 1.89297 1.89445 1.90277 2.74125 0.49019 -1.66615 1.75554 -2.36984 -0.32956 0.45830 -1.63588 2.55009 2.94365 -0.18818 -1.13760 1.08690 -3.13360 2.32916 -0.89024 -2.03362 1.03017 0.12269 -3.09672 -2.77951 -0.66686 1.40013 -2.69732 1.48913 -0.59569 0.51647 -1.58026 2.61810 3.05251 -0.07902 -0.16280 2.98886 -0.60299 1.45113 -2.67441 1.46901 -2.76005 -0.60240 -2.68970 -0.63558 1.52207 -1.09567 1.08139 3.07773 3.08256 -1.02358 0.97277 0.93953 3.11659 -1.17026 3.13508 1.04974 -1.07456 -1.00117 -3.08651 1.07237 1.14558 -0.93976 -3.06406 1.20170 -2.99616 -0.90494 -0.96819 1.11714 -3.07483 -3.00293 -0.91760 1.17362 -3.11841 -1.03567 1.07907 1.08469 -3.11576 -1.00102 -1.06062 1.02212 3.13686 -0.00011 -0.00009 -0.00004 0.00003 0.00024 -0.00012 -0.00007 -0.00004 0.00008 -0.00015 0.00032 0.00013 -0.00002 0.00004 0.00021 0.00024 0.00000 -0.00010 0.00001 -0.00000 -0.00005 0.00010 -0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00009 0.00015 0.00002 0.00005 0.00007 -0.00001 -0.00004 0.00024 -0.00011 0.00029 -0.00002 -0.00023 0.00001 -0.00021 0.00011 0.00005 0.00006 0.00002 -0.00008 -0.00002 -0.00003 -0.00001 -0.00009 0.00012 0.00001 0.00023 -0.00025 -0.00003 0.00004 -0.00008 0.00009 0.00016 -0.00001 -0.00006 -0.00010 -0.00000 0.00002 0.00017 -0.00009 -0.00001 -0.00003 -0.00008 0.00004 0.00000 0.00010 -0.00010 0.00000 0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00010 0.00002 0.00010 0.00002 0.00005 0.00002 -0.00005 -0.00007 0.00002 0.00004 0.00010 -0.00000 -0.00000 -0.00004 -0.00003 -0.00002 0.00002 -0.00021 -0.00017 -0.00011 -0.00008 -0.00011 -0.00003 0.00001 0.00003 0.00011 -0.00002 -0.00020 0.00003 0.00003 -0.00010 -0.00011 0.00006 0.00005 0.00001 0.00000 0.00007 0.00002 0.00005 -0.00016 -0.00003 -0.00002 -0.00015 -0.00002 -0.00002 0.00008 -0.00006 0.00008 -0.00006 0.00003 0.00007 0.00001 -0.00006 -0.00003 -0.00008 -0.00001 0.00002 -0.00004 -0.00011 -0.00010 -0.00011 0.00002 0.00003 0.00002 -0.00006 -0.00005 -0.00006 -0.00009 -0.00007 -0.00007 0.00005 0.00007 0.00007 0.00003 0.00005 0.00005 -0.00001 -0.00001 -0.00007 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00074 -0.00112 -0.00041 0.00029 -0.00031 -0.00043 -0.00063 0.00022 -0.00078 0.00055 0.00080 0.00007 0.00002 0.00093 0.00115 -0.00004 0.00007 -0.00000 0.00051 -0.00010 0.00031 -0.00012 0.00014 0.00008 0.00021 -0.00004 -0.00032 0.00070 0.00006 0.00017 0.00015 0.00005 -0.00007 0.00071 -0.00074 0.00319 -0.00053 -0.00168 0.00009 -0.00192 0.00060 0.00038 -0.00190 -0.00033 0.00159 -0.00013 -0.00036 0.00051 -0.00070 0.00005 0.00061 0.00245 -0.00315 -0.00107 -0.00031 0.00097 0.00099 0.00241 -0.00022 0.00063 -0.00201 0.00017 -0.00080 0.00248 -0.00150 -0.00009 -0.00126 0.00026 0.00001 0.00003 0.00065 -0.00065 0.00044 0.00007 0.00026 -0.00044 0.00004 -0.00039 -0.00043 -0.00122 0.00047 0.00035 0.00104 -0.00017 -0.00015 0.00121 -0.00158 -0.00062 0.00061 0.00050 0.00124 -0.00020 -0.00033 -0.00016 0.00012 -0.00066 -0.01185 -0.01412 -0.01320 -0.01313 -0.01409 -0.01495 -0.00105 0.00010 0.00084 0.00047 -0.00357 -0.00880 -0.00677 -0.00730 0.00154 -0.00865 0.00366 -0.00654 0.00298 -0.00722 0.02716 0.02702 0.02739 -0.01874 -0.01764 -0.01847 -0.00921 -0.00811 -0.00894 0.01750 0.01333 0.00770 0.00353 0.00534 0.00549 0.00307 0.00445 0.00459 0.00218 0.00477 0.00492 0.00250 -0.00543 -0.00647 -0.00722 -0.00290 -0.00395 -0.00470 -0.00466 -0.00571 -0.00646 0.00204 0.00226 0.00253 0.00273 0.00295 0.00322 0.00448 0.00470 0.00496 -0.00721 -0.00785 -0.00856 -0.00605 -0.00670 -0.00741 -0.00549 -0.00613 -0.00684 0.00116 0.00163 0.00043 0.00014 0.00060 -0.00060 -0.00051 -0.00004 -0.00124 -0.00061 -0.00074 -0.00113 -0.00041 0.00029 -0.00031 -0.00043 -0.00063 0.00022 -0.00078 0.00055 0.00080 0.00007 0.00002 0.00093 0.00115 -0.00004 0.00007 -0.00000 0.00051 -0.00010 0.00031 -0.00012 0.00014 0.00008 0.00021 -0.00004 -0.00032 0.00070 0.00006 0.00017 0.00015 0.00005 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0.00253 0.00273 0.00295 0.00322 0.00448 0.00470 0.00496 -0.00721 -0.00785 -0.00856 -0.00605 -0.00670 -0.00741 -0.00549 -0.00613 -0.00684 0.00116 0.00163 0.00043 0.00014 0.00060 -0.00059 -0.00051 -0.00004 -0.00124 3.96445 3.56994 3.47580 3.40047 3.02214 2.82068 3.23221 2.77911 2.29361 2.79668 2.60890 2.88273 2.06534 2.05593 2.89225 2.88600 2.06109 2.05944 2.05775 2.88792 2.07078 2.07306 2.06854 2.06352 2.06823 2.06287 2.06674 2.06814 2.85326 2.06438 2.06292 2.06730 2.06525 2.06506 1.77905 1.59793 1.82837 1.99461 1.92193 2.03894 1.75572 1.90807 2.13191 2.11402 2.14842 2.01767 1.85815 1.90325 1.91717 1.94090 1.93976 1.90393 1.94873 1.86922 1.83799 1.96365 1.92302 1.91639 1.83256 1.89625 1.91598 1.95388 1.94588 1.91689 2.01183 1.90822 1.84994 1.92214 1.90701 1.85732 2.15725 1.92400 2.20191 1.90218 1.94834 1.94775 1.88860 1.87995 1.89489 1.94422 1.92796 1.93993 1.87681 1.88888 1.88368 1.87180 1.90046 1.87882 1.94973 1.95214 1.90858 1.90588 1.93292 1.93468 1.89281 1.89457 1.90211 2.72940 0.47607 -1.67935 1.74241 -2.38394 -0.34451 0.45725 -1.63578 2.55093 2.94413 -0.19175 -1.14640 1.08013 -3.14090 2.33070 -0.89889 -2.02997 1.02363 0.12566 -3.10393 -2.75235 -0.63984 1.42752 -2.71605 1.47150 -0.61416 0.50727 -1.58836 2.60917 3.07002 -0.06568 -0.15510 2.99239 -0.59765 1.45662 -2.67134 1.47346 -2.75546 -0.60023 -2.68493 -0.63066 1.52457 -1.10109 1.07491 3.07050 3.07965 -1.02752 0.96807 0.93487 3.11088 -1.17671 3.13712 1.05200 -1.07203 -0.99844 -3.08356 1.07559 1.15006 -0.93506 -3.05910 1.19449 -3.00401 -0.91351 -0.97424 1.11044 -3.08224 -3.00841 -0.92373 1.16678 -3.11725 -1.03405 1.07950 1.08483 -3.11515 -1.00161 -1.06112 1.02208 3.13562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000089 0.122311 0.030989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628821e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1687.4304219486 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0405628722 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.150035 0.000000 2.098217 4.283444 0.000000 2.940799 4.752656 1.599093 0.000000 3.034828 5.181254 1.492800 2.634287 0.000000 3.365421 2.670015 3.066712 3.043217 4.483261 0.000000 3.131979 2.619059 1.710639 2.549444 2.615711 2.314429 0.000000 4.378135 2.674007 2.782790 3.680938 2.979350 3.578909 1.480349 0.000000 1.889520 5.975828 3.099458 4.408661 3.233359 4.862262 4.004860 4.796394 0.000000 5.168813 1.839912 3.997508 4.890297 4.371682 3.796510 2.407798 1.525052 5.495979 0.000000 2.834014 5.641326 3.953082 5.371674 4.187499 5.007943 4.263550 4.865025 1.530020 5.142794 0.000000 3.538812 1.799671 2.722383 3.092395 3.914758 1.213612 1.380280 2.420082 4.697813 2.609355 4.736986 0.000000 2.759405 7.427637 4.281678 5.337153 4.324548 6.038811 5.422439 6.277851 1.526595 7.021345 2.541873 6.058788 0.000000 3.320537 4.404091 3.739358 5.217886 4.021930 4.428106 3.441095 3.755183 2.580889 3.752956 1.527952 3.868701 3.928699 0.000000 3.466447 6.204593 2.687517 1.470980 3.333858 4.258380 3.981222 5.062783 4.894939 6.336070 6.116083 4.507707 5.447075 6.266845 0.000000 4.892872 6.775603 3.902746 2.399930 4.494005 4.929090 4.859427 5.807365 6.385352 7.058283 7.555079 5.225505 6.950843 7.575524 1.509513 0.000000 5.085152 3.091645 3.222172 3.721533 3.317457 4.006244 2.107834 1.092892 5.660293 2.174423 5.883994 2.925273 7.087491 4.836557 5.043311 5.527193 0.000000 4.387305 3.625973 2.862746 4.044454 2.548199 4.377594 2.113529 1.087941 4.399738 2.169332 4.496219 3.283195 5.849168 3.467296 5.282276 6.168861 1.776035 0.000000 2.419185 6.013764 2.837703 4.257555 2.483860 5.164084 3.826357 4.372541 1.090702 5.252825 2.163097 4.795500 2.155258 2.795322 4.758194 6.212014 5.159285 3.790191 0.000000 5.090941 2.419902 4.276087 5.412229 4.575522 4.188257 2.869681 2.182202 5.107978 1.089772 4.494790 3.091274 6.619058 3.004376 6.816592 7.708114 3.065639 2.411218 4.930859 0.000000 6.216786 2.434028 4.891961 5.680686 5.104232 4.702742 3.332084 2.174335 6.491390 1.088914 6.123679 3.527880 8.016597 4.695720 7.114438 7.703330 2.396866 2.705671 6.158990 1.783320 0.000000 3.023944 5.886855 4.531702 5.782131 5.023116 5.030249 4.786451 5.560332 2.157964 5.694699 1.095864 4.979767 2.772462 2.166118 6.479274 7.901721 6.585033 5.350518 3.063416 5.040230 6.713048 0.000000 3.778639 6.520117 4.796703 6.271148 4.750263 6.080842 5.154639 5.560023 2.114033 5.816192 1.096851 5.734697 2.696060 2.154698 6.941923 8.405929 6.575293 5.021959 2.488379 5.068228 6.714522 1.755964 0.000000 3.746159 8.072554 5.076771 6.255427 4.883213 6.936116 6.127373 6.800068 2.148224 7.483605 2.753960 6.840773 1.094689 4.173892 6.394977 7.897758 7.644282 6.234062 2.512925 6.970842 8.428156 3.080374 2.449298 0.000000 2.943413 7.879391 4.256744 5.093414 4.191877 6.306863 5.652229 6.546541 2.179777 7.478051 3.495500 6.375396 1.091890 4.748906 4.929183 6.397799 7.230232 6.118040 2.476515 7.207116 8.451962 3.788786 3.688854 1.771606 0.000000 2.957139 7.652522 4.825371 5.740446 5.140421 6.075954 5.864526 6.858945 2.181151 7.474778 2.825757 6.275862 1.094420 4.273549 5.824316 7.297252 7.701264 6.557506 3.074400 7.048136 8.515396 2.610937 3.083681 1.767773 1.775372 0.000000 2.986447 3.497040 3.322085 4.629948 3.975543 3.396994 2.748784 3.311106 2.927943 3.224062 2.178113 2.892222 4.332238 1.091512 5.787721 7.005175 4.370921 3.347281 3.247491 2.651696 4.260767 2.493734 3.069983 4.805720 5.061073 4.549089 0.000000 4.335351 4.713848 4.792324 6.245037 5.048505 5.122238 4.285197 4.407927 3.512197 4.056240 2.168672 4.542256 4.702618 1.093691 7.336173 8.620262 5.497983 4.137611 3.762203 3.107545 4.883326 2.535286 2.449398 4.788753 5.619167 4.945633 1.762398 0.000000 3.624984 4.429769 3.490894 5.053862 3.419876 4.724964 3.195597 3.165689 2.798151 3.365774 2.176730 3.953536 4.213922 1.094581 6.125730 7.392699 4.207766 2.626545 2.568372 2.682028 4.206669 3.080522 2.552161 4.383340 4.886902 4.792326 1.770440 1.769633 0.000000 3.637096 6.758849 2.802065 2.096141 2.941953 5.033186 4.316669 5.218829 4.696125 6.605859 6.044467 5.104608 5.135144 6.297603 1.092395 2.166530 5.212075 5.218693 4.380708 7.018486 7.357435 6.534509 6.738115 5.980400 4.490018 5.672044 5.997217 7.388691 6.033945 0.000000 3.144120 6.508975 3.078982 2.081761 3.919153 4.246626 4.399981 5.655462 4.708094 6.804277 5.936404 4.732170 5.061061 6.278062 1.091559 2.166735 5.789638 5.886848 4.799789 7.180086 7.675297 6.133989 6.790339 6.082146 4.539641 5.257710 5.781319 7.330352 6.314356 1.781578 0.000000 5.521140 7.846441 4.764310 3.354710 5.234245 5.890022 5.874493 6.833252 6.952256 8.114816 8.225290 6.257607 7.311145 8.397130 2.134797 1.093891 6.565023 7.121387 6.794949 8.730174 8.771123 8.542793 9.031125 8.248446 6.629759 7.628643 7.881135 9.461613 8.231253 2.506572 2.498269 0.000000 5.112255 6.474690 4.241455 2.645254 5.101588 4.522191 4.912683 5.946094 6.783955 7.034410 7.823344 4.986709 7.417064 7.758621 2.154626 1.092854 5.663509 6.476488 6.735911 7.729213 7.677081 8.061192 8.756246 8.418260 6.966137 7.642811 7.058441 8.755876 7.678223 3.073150 2.508494 1.774254 0.000000 5.433279 6.742340 4.054571 2.667263 4.404125 5.279916 4.852620 5.548677 6.779100 6.859237 7.911291 5.355927 7.467527 7.783539 2.155952 1.092819 5.089778 5.890191 6.448191 7.594403 7.376981 8.374879 8.720799 8.344867 6.931463 7.932660 7.246471 8.814418 7.459291 2.502125 3.074027 1.775164 1.779620 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,-.3945,-.8829;-3.5202,-.2689,-.6952;.4797,.656,.5268;.4973,2.1698,.012;.8843,.4221,1.9446;-1.3706,.7382,-1.9174;-1.1782,.2769,.3424;-2.0248,-.0531,1.511;2.17,-1.908,.1082;-3.1645,-.921,.9881;1.3168,-3.1337,-.2245;-1.8364,.3421,-.8691;3.652,-2.1307,-.1825;-.1663,-3.0046,.1196;1.7337,2.9653,-.0366;1.3298,4.4196,-.0597;-2.4024,.8732,1.9513;-1.4357,-.5854,2.2547;2.0374,-1.6313,1.1549;-2.8755,-1.9683,.9024;-4.0524,-.8319,1.6122;1.4389,-3.386,-1.2839;1.7488,-3.9662,.3442;3.9991,-3.0001,.385;4.2538,-1.2684,.1114;3.8281,-2.3337,-1.2434;-.6639,-2.2796,-.5271;-.675,-3.9641,-.0092;-.3041,-2.6867,1.1579;2.3403,2.7276,.8402;2.2769,2.6808,-.9396;2.2286,5.0403,-.12;.7026,4.6337,-.9286;.7835,4.6864,.8484; 0.4247973 0.3588142 0.2388241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 8.98D-06 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.37346682932 -1772.37346683 1 1.767994683633e+03 -7.562311962869e+03 2.334554259452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.57D+02 4.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 3.14D+01 8.60D-01. 102 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 3.62D-01 6.97D-02. 102 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.34D-03 3.93D-03. 102 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 4.19D-06 1.44D-04. 87 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 6.69D-09 6.69D-06. 26 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 8.82D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 1.09D-14 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.896 -0.153 244.961 -5.021 -6.526 230.272 274.738 -0.331 255.578 -6.640 -11.712 278.037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31185.400S 2024-09-20T05:50:35.000 -88.86819 -88.85726 -77.19337 -19.16403 -19.12586 -19.10474 -14.36596 -10.31999 -10.23360 -10.22621 -10.21409 -10.21396 -10.16908 -10.16334 -10.16169 -10.15436 -7.95492 -7.94431 -6.67568 -5.91833 -5.91502 -5.90916 -5.90786 -5.90418 -5.89854 -4.83782 -4.83723 -4.83634 -1.08340 -1.06900 -0.99794 -0.95756 -0.82771 -0.81496 -0.77214 -0.74630 -0.74343 -0.72073 -0.65880 -0.63498 -0.63077 -0.61224 -0.57423 -0.55087 -0.51706 -0.51062 -0.49953 -0.48513 -0.47041 -0.45714 -0.44322 -0.43826 -0.43508 -0.42995 -0.42887 -0.42206 -0.41315 -0.39959 -0.39877 -0.38968 -0.38049 -0.37564 -0.36089 -0.35477 -0.35293 -0.34460 -0.34020 -0.32973 -0.32544 -0.31406 -0.30731 -0.29520 -0.28932 -0.26485 -0.25478 -0.02512 -0.01200 -0.00540 0.00277 0.01168 0.01564 0.01921 0.02305 0.02940 0.03276 0.03570 0.03662 0.04687 0.05045 0.05631 0.05864 0.06754 0.06951 0.07146 0.07283 0.07606 0.07804 0.08175 0.08354 0.08588 0.08920 0.09550 0.10025 0.10299 0.10479 0.10917 0.11208 0.11691 0.12250 0.12369 0.12714 0.13102 0.13521 0.13901 0.14550 0.14850 0.15140 0.15372 0.15562 0.15848 0.16611 0.16806 0.17090 0.17825 0.18218 0.18469 0.18738 0.19022 0.19321 0.19641 0.19733 0.20534 0.20787 0.21334 0.21823 0.22026 0.22399 0.22876 0.23331 0.23587 0.23769 0.24083 0.24594 0.25024 0.25223 0.25476 0.26206 0.26400 0.27198 0.27512 0.27682 0.28265 0.28474 0.28946 0.29146 0.30368 0.30601 0.30923 0.31416 0.31887 0.32471 0.32754 0.33060 0.33629 0.34295 0.34728 0.35092 0.35433 0.36154 0.36369 0.36849 0.37453 0.37763 0.38334 0.38574 0.39933 0.40155 0.40499 0.42165 0.42981 0.43734 0.44225 0.44753 0.46080 0.46548 0.47742 0.48796 0.48964 0.50756 0.51238 0.52228 0.53676 0.54715 0.55233 0.55829 0.56170 0.56865 0.57483 0.58421 0.59392 0.59886 0.60677 0.61038 0.62175 0.63129 0.64403 0.64736 0.65912 0.66238 0.67065 0.68022 0.68089 0.68650 0.69350 0.69664 0.70460 0.70932 0.71809 0.72227 0.72713 0.73255 0.73777 0.74665 0.75452 0.75849 0.76132 0.76822 0.77401 0.78591 0.78637 0.80352 0.80769 0.82954 0.85275 0.85597 0.86501 0.87575 0.88054 0.89461 0.89916 0.90957 0.92633 0.93487 0.94903 0.96330 0.97199 0.99192 0.99959 1.00847 1.01570 1.02750 1.04234 1.05172 1.05582 1.07774 1.07833 1.09177 1.10583 1.11205 1.13216 1.14720 1.16562 1.17062 1.18307 1.20657 1.21529 1.21694 1.23333 1.23862 1.25578 1.26494 1.26572 1.28685 1.29584 1.30508 1.33910 1.35625 1.36608 1.39061 1.39929 1.41123 1.42781 1.46292 1.46698 1.47196 1.50579 1.51683 1.52157 1.52958 1.53903 1.55081 1.55833 1.56480 1.56982 1.57344 1.58096 1.58477 1.59283 1.59662 1.60854 1.61414 1.62351 1.62445 1.63252 1.64239 1.64690 1.65231 1.65495 1.67085 1.69053 1.71058 1.71707 1.71872 1.72656 1.74407 1.75617 1.75824 1.76867 1.77938 1.78715 1.79398 1.80040 1.81142 1.82645 1.83496 1.84701 1.85415 1.86357 1.87823 1.88345 1.89418 1.92048 1.93148 1.94175 1.95508 1.98350 1.98735 2.00663 2.01669 2.02822 2.05246 2.07700 2.09567 2.10579 2.11343 2.13439 2.13746 2.16260 2.17139 2.17320 2.18763 2.20826 2.22286 2.22670 2.26757 2.27191 2.29853 2.30991 2.33963 2.37359 2.39612 2.41397 2.43800 2.46412 2.46994 2.48149 2.48662 2.49325 2.50082 2.50703 2.53923 2.54955 2.55998 2.56469 2.57124 2.58144 2.58664 2.59452 2.61849 2.62838 2.63170 2.64008 2.64431 2.66414 2.67752 2.68500 2.69697 2.70105 2.71509 2.72804 2.75336 2.76372 2.77377 2.78323 2.79128 2.82942 2.83284 2.84327 2.84886 2.85866 2.86923 2.88817 2.91381 2.91924 2.92767 2.93369 2.94647 2.96409 2.98146 2.98454 3.02533 3.06506 3.08762 3.09076 3.10340 3.16841 3.17435 3.26498 3.27229 3.29319 3.34925 3.36648 3.42254 3.44973 3.48580 3.57170 3.61548 3.68028 3.78033 3.80962 3.81160 3.81773 3.82042 3.82446 3.83044 3.85752 3.86482 3.91815 3.97008 4.00717 4.02287 4.15630 4.17673 4.22886 4.33032 4.43517 4.79987 5.03087 5.07756 5.09605 5.10600 5.14097 5.21023 5.25626 5.47954 5.73642 7.28010 7.95418 7.99898 14.00457 14.02619 14.11277 17.32393 17.39342 17.43636 17.47612 17.49907 17.54035 23.78825 23.82448 23.83372 23.86168 23.89745 23.90442 23.95613 23.97358 24.00173 35.49249 49.90611 49.94818 49.99423 163.40459 189.12586 189.19814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 0.098197 0.000290 0.069079 -0.120912 -0.308318 -0.305328 0.028009 -0.411040 0.102101 -0.427131 -0.522398 0.109761 -0.608458 -0.494651 -0.151574 -0.497832 0.218433 0.219825 0.238946 0.248793 0.237103 0.178398 0.162322 0.165351 0.174515 0.177588 0.198259 0.157724 0.159759 0.208916 0.200846 0.167798 0.165175 0.160454 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O O N C C C C C C C C C 0.098197 0.000290 0.069079 -0.120912 -0.308318 -0.305328 0.028009 0.027218 0.341047 0.058766 -0.181678 0.109761 -0.091005 0.021091 0.258188 -0.004405 0.00000 3.32512708e-01 -1.00954259e+00 1.37451022e+00 2.62896001e+02 -1.53467044e-01 2.44961412e+02 -5.02146324e+00 -6.52629599e+00 2.30271638e+02 -29.7531 -15.3484 -0.0008 0.0014 0.0021 11.5548 28.6721 31.0516 49.9169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2393 30.0018 49.8748 51.9555 65.5974 73.2828 97.1862 117.9229 136.5034 145.4848 180.1709 204.5899 234.6328 245.3075 250.4876 261.4066 264.6564 275.6851 294.5210 312.6972 325.9787 368.7755 388.9779 415.4115 437.7714 471.7440 490.9633 502.2388 549.0236 594.4268 666.4486 677.2847 706.6028 766.1611 809.1390 819.8929 830.9721 852.7071 902.7456 954.3488 979.9859 991.1984 1011.0504 1013.7776 1033.7998 1036.9744 1097.5492 1117.4402 1119.0329 1122.1397 1167.3165 1171.0735 1173.7159 1195.0027 1206.6896 1251.2714 1261.1753 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C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7025,.3671,.8405;-3.4428,.2042,.6912;.5536,-.6215,-.6105;.589,-2.1591,-.1728;.9433,-.3128,-2.0181;-1.2736,-.8435,1.8424;-1.1057,-.2672,-.3928;-1.9658,.1134,-1.536;2.2254,1.9335,-.0777;-3.1082,.9435,-.9601;1.3646,3.133,.3238;-1.7523,-.3994,.8195;3.708,2.1548,.2111;-.1203,3.0079,-.0136;1.8326,-2.9447,-.1751;1.4416,-4.4019,-.2219;-2.3392,-.793,-2.0191;-1.388,.6879,-2.2569;2.0857,1.7086,-1.1358;-2.8274,1.9877,-.8242;-4.0008,.8778,-1.5802;1.4942,3.3327,1.3935;1.7842,3.997,-.2059;4.0424,3.0547,-.3148;4.3146,1.3138,-.1312;3.892,2.3057,1.2793;-.6057,2.2468,.6;-.6361,3.9551,.1679;-.2648,2.7415,-1.0654;2.4292,-2.6576,-1.044;2.3816,-2.7011,.7364;2.3462,-5.0166,-.2008;.8242,-4.6652,.6405;.8894,-4.6276,-1.1375; oldchk=opt-b3lyp-pople.chk #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 Fosthiazate CONF299 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1687.4304219486 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0405628722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150035 0.000000 2.098217 4.283444 0.000000 2.940799 4.752656 1.599093 0.000000 3.034828 5.181254 1.492800 2.634287 0.000000 3.365421 2.670015 3.066712 3.043217 4.483261 0.000000 3.131979 2.619059 1.710639 2.549444 2.615711 2.314429 0.000000 4.378135 2.674007 2.782790 3.680938 2.979350 3.578909 1.480349 0.000000 1.889520 5.975828 3.099458 4.408661 3.233359 4.862262 4.004860 4.796394 0.000000 5.168813 1.839912 3.997508 4.890297 4.371682 3.796510 2.407798 1.525052 5.495979 0.000000 2.834014 5.641326 3.953082 5.371674 4.187499 5.007943 4.263550 4.865025 1.530020 5.142794 0.000000 3.538812 1.799671 2.722383 3.092395 3.914758 1.213612 1.380280 2.420082 4.697813 2.609355 4.736986 0.000000 2.759405 7.427637 4.281678 5.337153 4.324548 6.038811 5.422439 6.277851 1.526595 7.021345 2.541873 6.058788 0.000000 3.320537 4.404091 3.739358 5.217886 4.021930 4.428106 3.441095 3.755183 2.580889 3.752956 1.527952 3.868701 3.928699 0.000000 3.466447 6.204593 2.687517 1.470980 3.333858 4.258380 3.981222 5.062783 4.894939 6.336070 6.116083 4.507707 5.447075 6.266845 0.000000 4.892872 6.775603 3.902746 2.399930 4.494005 4.929090 4.859427 5.807365 6.385352 7.058283 7.555079 5.225505 6.950843 7.575524 1.509513 0.000000 5.085152 3.091645 3.222172 3.721533 3.317457 4.006244 2.107834 1.092892 5.660293 2.174423 5.883994 2.925273 7.087491 4.836557 5.043311 5.527193 0.000000 4.387305 3.625973 2.862746 4.044454 2.548199 4.377594 2.113529 1.087941 4.399738 2.169332 4.496219 3.283195 5.849168 3.467296 5.282276 6.168861 1.776035 0.000000 2.419185 6.013764 2.837703 4.257555 2.483860 5.164084 3.826357 4.372541 1.090702 5.252825 2.163097 4.795500 2.155258 2.795322 4.758194 6.212014 5.159285 3.790191 0.000000 5.090941 2.419902 4.276087 5.412229 4.575522 4.188257 2.869681 2.182202 5.107978 1.089772 4.494790 3.091274 6.619058 3.004376 6.816592 7.708114 3.065639 2.411218 4.930859 0.000000 6.216786 2.434028 4.891961 5.680686 5.104232 4.702742 3.332084 2.174335 6.491390 1.088914 6.123679 3.527880 8.016597 4.695720 7.114438 7.703330 2.396866 2.705671 6.158990 1.783320 0.000000 3.023944 5.886855 4.531702 5.782131 5.023116 5.030249 4.786451 5.560332 2.157964 5.694699 1.095864 4.979767 2.772462 2.166118 6.479274 7.901721 6.585033 5.350518 3.063416 5.040230 6.713048 0.000000 3.778639 6.520117 4.796703 6.271148 4.750263 6.080842 5.154639 5.560023 2.114033 5.816192 1.096851 5.734697 2.696060 2.154698 6.941923 8.405929 6.575293 5.021959 2.488379 5.068228 6.714522 1.755964 0.000000 3.746159 8.072554 5.076771 6.255427 4.883213 6.936116 6.127373 6.800068 2.148224 7.483605 2.753960 6.840773 1.094689 4.173892 6.394977 7.897758 7.644282 6.234062 2.512925 6.970842 8.428156 3.080374 2.449298 0.000000 2.943413 7.879391 4.256744 5.093414 4.191877 6.306863 5.652229 6.546541 2.179777 7.478051 3.495500 6.375396 1.091890 4.748906 4.929183 6.397799 7.230232 6.118040 2.476515 7.207116 8.451962 3.788786 3.688854 1.771606 0.000000 2.957139 7.652522 4.825371 5.740446 5.140421 6.075954 5.864526 6.858945 2.181151 7.474778 2.825757 6.275862 1.094420 4.273549 5.824316 7.297252 7.701264 6.557506 3.074400 7.048136 8.515396 2.610937 3.083681 1.767773 1.775372 0.000000 2.986447 3.497040 3.322085 4.629948 3.975543 3.396994 2.748784 3.311106 2.927943 3.224062 2.178113 2.892222 4.332238 1.091512 5.787721 7.005175 4.370921 3.347281 3.247491 2.651696 4.260767 2.493734 3.069983 4.805720 5.061073 4.549089 0.000000 4.335351 4.713848 4.792324 6.245037 5.048505 5.122238 4.285197 4.407927 3.512197 4.056240 2.168672 4.542256 4.702618 1.093691 7.336173 8.620262 5.497983 4.137611 3.762203 3.107545 4.883326 2.535286 2.449398 4.788753 5.619167 4.945633 1.762398 0.000000 3.624984 4.429769 3.490894 5.053862 3.419876 4.724964 3.195597 3.165689 2.798151 3.365774 2.176730 3.953536 4.213922 1.094581 6.125730 7.392699 4.207766 2.626545 2.568372 2.682028 4.206669 3.080522 2.552161 4.383340 4.886902 4.792326 1.770440 1.769633 0.000000 3.637096 6.758849 2.802065 2.096141 2.941953 5.033186 4.316669 5.218829 4.696125 6.605859 6.044467 5.104608 5.135144 6.297603 1.092395 2.166530 5.212075 5.218693 4.380708 7.018486 7.357435 6.534509 6.738115 5.980400 4.490018 5.672044 5.997217 7.388691 6.033945 0.000000 3.144120 6.508975 3.078982 2.081761 3.919153 4.246626 4.399981 5.655462 4.708094 6.804277 5.936404 4.732170 5.061061 6.278062 1.091559 2.166735 5.789638 5.886848 4.799789 7.180086 7.675297 6.133989 6.790339 6.082146 4.539641 5.257710 5.781319 7.330352 6.314356 1.781578 0.000000 5.521140 7.846441 4.764310 3.354710 5.234245 5.890022 5.874493 6.833252 6.952256 8.114816 8.225290 6.257607 7.311145 8.397130 2.134797 1.093891 6.565023 7.121387 6.794949 8.730174 8.771123 8.542793 9.031125 8.248446 6.629759 7.628643 7.881135 9.461613 8.231253 2.506572 2.498269 0.000000 5.112255 6.474690 4.241455 2.645254 5.101588 4.522191 4.912683 5.946094 6.783955 7.034410 7.823344 4.986709 7.417064 7.758621 2.154626 1.092854 5.663509 6.476488 6.735911 7.729213 7.677081 8.061192 8.756246 8.418260 6.966137 7.642811 7.058441 8.755876 7.678223 3.073150 2.508494 1.774254 0.000000 5.433279 6.742340 4.054571 2.667263 4.404125 5.279916 4.852620 5.548677 6.779100 6.859237 7.911291 5.355927 7.467527 7.783539 2.155952 1.092819 5.089778 5.890191 6.448191 7.594403 7.376981 8.374879 8.720799 8.344867 6.931463 7.932660 7.246471 8.814418 7.459291 2.502125 3.074027 1.775164 1.779620 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,-.3945,-.8829;-3.5202,-.2689,-.6952;.4797,.656,.5268;.4973,2.1698,.012;.8843,.4221,1.9446;-1.3706,.7382,-1.9174;-1.1782,.2769,.3424;-2.0248,-.0531,1.511;2.17,-1.908,.1082;-3.1645,-.921,.9881;1.3168,-3.1337,-.2245;-1.8364,.3421,-.8691;3.652,-2.1307,-.1825;-.1663,-3.0046,.1196;1.7337,2.9653,-.0366;1.3298,4.4196,-.0597;-2.4024,.8732,1.9513;-1.4357,-.5854,2.2547;2.0374,-1.6313,1.1549;-2.8755,-1.9683,.9024;-4.0524,-.8319,1.6122;1.4389,-3.386,-1.2839;1.7488,-3.9662,.3442;3.9991,-3.0001,.385;4.2538,-1.2684,.1114;3.8281,-2.3337,-1.2434;-.6639,-2.2796,-.5271;-.675,-3.9641,-.0092;-.3041,-2.6867,1.1579;2.3403,2.7276,.8402;2.2769,2.6808,-.9396;2.2286,5.0403,-.12;.7026,4.6337,-.9286;.7835,4.6864,.8484; 0.4247973 0.3588142 0.2388241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 8.98D-06 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 489 489 490 490 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.37346682952 -1772.37346683 1 1.767994683909e+03 -7.562311963933e+03 2.334554260241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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. PT383.600S 2024-09-20T05:51:54.000 -88.86819 -88.85726 -77.19337 -19.16403 -19.12586 -19.10474 -14.36596 -10.31999 -10.23360 -10.22621 -10.21409 -10.21396 -10.16908 -10.16334 -10.16169 -10.15436 -7.95492 -7.94431 -6.67568 -5.91833 -5.91502 -5.90915 -5.90786 -5.90418 -5.89854 -4.83782 -4.83723 -4.83634 -1.08340 -1.06900 -0.99794 -0.95756 -0.82771 -0.81496 -0.77214 -0.74630 -0.74343 -0.72073 -0.65880 -0.63498 -0.63077 -0.61224 -0.57423 -0.55087 -0.51706 -0.51062 -0.49953 -0.48513 -0.47041 -0.45714 -0.44322 -0.43826 -0.43508 -0.42995 -0.42887 -0.42206 -0.41315 -0.39959 -0.39877 -0.38968 -0.38049 -0.37564 -0.36089 -0.35477 -0.35293 -0.34460 -0.34020 -0.32973 -0.32544 -0.31406 -0.30731 -0.29520 -0.28932 -0.26485 -0.25478 -0.02512 -0.01200 -0.00540 0.00277 0.01168 0.01564 0.01921 0.02305 0.02940 0.03276 0.03570 0.03662 0.04687 0.05045 0.05631 0.05864 0.06754 0.06951 0.07146 0.07283 0.07606 0.07804 0.08175 0.08354 0.08588 0.08920 0.09550 0.10025 0.10299 0.10479 0.10917 0.11208 0.11691 0.12250 0.12369 0.12714 0.13102 0.13521 0.13901 0.14550 0.14850 0.15140 0.15372 0.15562 0.15848 0.16611 0.16806 0.17090 0.17825 0.18218 0.18469 0.18738 0.19022 0.19321 0.19641 0.19733 0.20534 0.20787 0.21334 0.21823 0.22026 0.22399 0.22876 0.23331 0.23587 0.23769 0.24083 0.24594 0.25024 0.25223 0.25476 0.26206 0.26400 0.27198 0.27512 0.27682 0.28265 0.28474 0.28946 0.29146 0.30368 0.30601 0.30923 0.31416 0.31887 0.32471 0.32754 0.33060 0.33629 0.34295 0.34728 0.35092 0.35433 0.36154 0.36369 0.36849 0.37453 0.37763 0.38334 0.38574 0.39933 0.40155 0.40499 0.42165 0.42981 0.43734 0.44225 0.44753 0.46080 0.46548 0.47742 0.48796 0.48964 0.50756 0.51238 0.52228 0.53676 0.54715 0.55233 0.55829 0.56170 0.56865 0.57483 0.58421 0.59392 0.59886 0.60677 0.61038 0.62175 0.63129 0.64403 0.64736 0.65912 0.66238 0.67065 0.68022 0.68089 0.68650 0.69350 0.69664 0.70460 0.70932 0.71809 0.72227 0.72713 0.73255 0.73777 0.74665 0.75452 0.75849 0.76132 0.76822 0.77401 0.78591 0.78637 0.80352 0.80769 0.82954 0.85275 0.85597 0.86501 0.87575 0.88054 0.89461 0.89916 0.90957 0.92633 0.93487 0.94903 0.96330 0.97199 0.99192 0.99959 1.00847 1.01570 1.02750 1.04234 1.05172 1.05582 1.07774 1.07833 1.09177 1.10583 1.11205 1.13216 1.14720 1.16562 1.17062 1.18307 1.20657 1.21529 1.21694 1.23333 1.23862 1.25578 1.26494 1.26572 1.28685 1.29584 1.30508 1.33910 1.35625 1.36608 1.39061 1.39929 1.41123 1.42781 1.46292 1.46698 1.47196 1.50579 1.51683 1.52157 1.52958 1.53903 1.55081 1.55833 1.56480 1.56982 1.57344 1.58096 1.58477 1.59283 1.59662 1.60854 1.61414 1.62351 1.62445 1.63252 1.64239 1.64690 1.65231 1.65495 1.67085 1.69053 1.71058 1.71707 1.71872 1.72656 1.74407 1.75617 1.75824 1.76867 1.77938 1.78715 1.79398 1.80040 1.81142 1.82645 1.83496 1.84701 1.85415 1.86357 1.87823 1.88345 1.89418 1.92048 1.93148 1.94175 1.95508 1.98350 1.98735 2.00663 2.01669 2.02822 2.05246 2.07700 2.09567 2.10579 2.11343 2.13439 2.13746 2.16260 2.17139 2.17320 2.18763 2.20826 2.22286 2.22670 2.26757 2.27191 2.29853 2.30991 2.33963 2.37359 2.39612 2.41397 2.43800 2.46412 2.46994 2.48149 2.48662 2.49325 2.50082 2.50703 2.53923 2.54955 2.55998 2.56469 2.57124 2.58144 2.58664 2.59452 2.61849 2.62838 2.63170 2.64008 2.64431 2.66414 2.67752 2.68500 2.69697 2.70105 2.71509 2.72804 2.75336 2.76372 2.77377 2.78323 2.79128 2.82942 2.83284 2.84327 2.84886 2.85866 2.86923 2.88817 2.91381 2.91924 2.92767 2.93369 2.94647 2.96409 2.98146 2.98454 3.02533 3.06506 3.08762 3.09076 3.10340 3.16841 3.17435 3.26498 3.27229 3.29319 3.34925 3.36648 3.42254 3.44973 3.48580 3.57170 3.61548 3.68028 3.78033 3.80962 3.81160 3.81773 3.82042 3.82446 3.83044 3.85752 3.86482 3.91815 3.97008 4.00717 4.02287 4.15630 4.17673 4.22886 4.33032 4.43517 4.79987 5.03087 5.07756 5.09605 5.10600 5.14097 5.21023 5.25626 5.47954 5.73642 7.28010 7.95418 7.99898 14.00457 14.02619 14.11277 17.32393 17.39342 17.43636 17.47612 17.49907 17.54035 23.78825 23.82448 23.83372 23.86168 23.89745 23.90442 23.95613 23.97358 24.00173 35.49249 49.90611 49.94818 49.99423 163.40459 189.12586 189.19814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 0.098197 0.000291 0.069079 -0.120912 -0.308318 -0.305329 0.028009 -0.411040 0.102101 -0.427131 -0.522398 0.109762 -0.608458 -0.494651 -0.151574 -0.497832 0.218433 0.219825 0.238946 0.248793 0.237103 0.178398 0.162322 0.165351 0.174515 0.177588 0.198259 0.157724 0.159759 0.208915 0.200846 0.167798 0.165175 0.160454 -0.00000 0.8452 -2.5660 3.4937 4.4164 -107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654 7.1572 11.6736 -18.8307 5.7591 -15.6796 -0.9654 4.2729 29.1974 7.6135 37.8488 -8.4944 33.4993 -8.9628 -6.2289 6.6649 -0.9989 -3113.6948 -2594.1448 -816.7427 50.2940 -100.9857 75.4727 -10.0861 -65.1190 -2.3548 -912.4776 -653.1500 -587.4123 -17.8389 -8.7893 1.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Fosthiazate CONF299 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.3734668 RMSD=1.858e-09 Dipole=0.3112442,1.0804674,-1.324665 Quadrupole=5.6060476,8.6047618,-14.2108094,-4.888561,11.2530852,0.5729421 PG=C01 [X(C9H18N1O3P1S2)] 0 1.7024597573 0.3670680811 0.8405315431 0 -3.4428340213 0.2042436019 0.6912035478 0 0.5536231955 -0.6214895523 -0.6104824938 0 0.5890032543 -2.1591185292 -0.1728260605 0 0.9432684352 -0.3127659348 -2.0180758015 0 -1.273554217 -0.8435420381 1.8424422868 0 -1.1057159624 -0.2672396082 -0.3927954541 0 -1.9657703095 0.1133798862 -1.5359786868 0 2.2254141964 1.9334849376 -0.0776973516 0 -3.1081647327 0.9434868962 -0.9600959947 0 1.3646441625 3.1330145525 0.3237574603 0 -1.7522848979 -0.3994109122 0.8194967715 0 3.708025313 2.1547554452 0.2110879942 0 -0.1203411076 3.0078738162 -0.0135798922 0 1.8326432607 -2.9446983286 -0.1751014017 0 1.4416451518 -4.4019425782 -0.2218743155 0 -2.3392471839 -0.7929831812 -2.0191289548 0 -1.3880356846 0.6878747067 -2.2569464241 0 2.0856644998 1.7086322196 -1.1357818629 0 -2.8274247867 1.9876755766 -0.8242390857 0 -4.0008228354 0.8777990731 -1.580242139 0 1.4942184239 3.3327301694 1.3934500147 0 1.7842253629 3.9969873194 -0.2059459513 0 4.0424020194 3.0547328709 -0.3148179121 0 4.3145711189 1.3138167703 -0.1311799297 0 3.8919561284 2.3056836366 1.2793316346 0 -0.6057387671 2.2467571358 0.6000077252 0 -0.6361153152 3.9550861196 0.1678777759 0 -0.2648261388 2.7414788605 -1.0653711951 0 2.4291947954 -2.6576214222 -1.0440313362 0 2.3815897154 -2.7010628696 0.7363808187 0 2.34625039 -5.0166310966 -0.2007664042 0 0.8241895502 -4.6652075352 0.6405471831 0 0.88938936 -4.6276198871 -1.1374811119 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7025,.3671,.8405;-3.4428,.2042,.6912;.5536,-.6215,-.6105;.589,-2.1591,-.1728;.9433,-.3128,-2.0181;-1.2736,-.8435,1.8424;-1.1057,-.2672,-.3928;-1.9658,.1134,-1.536;2.2254,1.9335,-.0777;-3.1082,.9435,-.9601;1.3646,3.133,.3238;-1.7523,-.3994,.8195;3.708,2.1548,.2111;-.1203,3.0079,-.0136;1.8326,-2.9447,-.1751;1.4416,-4.4019,-.2219;-2.3392,-.793,-2.0191;-1.388,.6879,-2.2569;2.0857,1.7086,-1.1358;-2.8274,1.9877,-.8242;-4.0008,.8778,-1.5802;1.4942,3.3327,1.3935;1.7842,3.997,-.2059;4.0424,3.0547,-.3148;4.3146,1.3138,-.1312;3.892,2.3057,1.2793;-.6057,2.2468,.6;-.6361,3.9551,.1679;-.2648,2.7415,-1.0654;2.4292,-2.6576,-1.044;2.3816,-2.7011,.7364;2.3462,-5.0166,-.2008;.8242,-4.6652,.6405;.8894,-4.6276,-1.1375; oldchk=opt-b3lyp-pople.chk #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 Fosthiazate CONF299 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 500 A 484 A 484 762 500 75 75 1687.4304219486 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0405628722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150035 0.000000 2.098217 4.283444 0.000000 2.940799 4.752656 1.599093 0.000000 3.034828 5.181254 1.492800 2.634287 0.000000 3.365421 2.670015 3.066712 3.043217 4.483261 0.000000 3.131979 2.619059 1.710639 2.549444 2.615711 2.314429 0.000000 4.378135 2.674007 2.782790 3.680938 2.979350 3.578909 1.480349 0.000000 1.889520 5.975828 3.099458 4.408661 3.233359 4.862262 4.004860 4.796394 0.000000 5.168813 1.839912 3.997508 4.890297 4.371682 3.796510 2.407798 1.525052 5.495979 0.000000 2.834014 5.641326 3.953082 5.371674 4.187499 5.007943 4.263550 4.865025 1.530020 5.142794 0.000000 3.538812 1.799671 2.722383 3.092395 3.914758 1.213612 1.380280 2.420082 4.697813 2.609355 4.736986 0.000000 2.759405 7.427637 4.281678 5.337153 4.324548 6.038811 5.422439 6.277851 1.526595 7.021345 2.541873 6.058788 0.000000 3.320537 4.404091 3.739358 5.217886 4.021930 4.428106 3.441095 3.755183 2.580889 3.752956 1.527952 3.868701 3.928699 0.000000 3.466447 6.204593 2.687517 1.470980 3.333858 4.258380 3.981222 5.062783 4.894939 6.336070 6.116083 4.507707 5.447075 6.266845 0.000000 4.892872 6.775603 3.902746 2.399930 4.494005 4.929090 4.859427 5.807365 6.385352 7.058283 7.555079 5.225505 6.950843 7.575524 1.509513 0.000000 5.085152 3.091645 3.222172 3.721533 3.317457 4.006244 2.107834 1.092892 5.660293 2.174423 5.883994 2.925273 7.087491 4.836557 5.043311 5.527193 0.000000 4.387305 3.625973 2.862746 4.044454 2.548199 4.377594 2.113529 1.087941 4.399738 2.169332 4.496219 3.283195 5.849168 3.467296 5.282276 6.168861 1.776035 0.000000 2.419185 6.013764 2.837703 4.257555 2.483860 5.164084 3.826357 4.372541 1.090702 5.252825 2.163097 4.795500 2.155258 2.795322 4.758194 6.212014 5.159285 3.790191 0.000000 5.090941 2.419902 4.276087 5.412229 4.575522 4.188257 2.869681 2.182202 5.107978 1.089772 4.494790 3.091274 6.619058 3.004376 6.816592 7.708114 3.065639 2.411218 4.930859 0.000000 6.216786 2.434028 4.891961 5.680686 5.104232 4.702742 3.332084 2.174335 6.491390 1.088914 6.123679 3.527880 8.016597 4.695720 7.114438 7.703330 2.396866 2.705671 6.158990 1.783320 0.000000 3.023944 5.886855 4.531702 5.782131 5.023116 5.030249 4.786451 5.560332 2.157964 5.694699 1.095864 4.979767 2.772462 2.166118 6.479274 7.901721 6.585033 5.350518 3.063416 5.040230 6.713048 0.000000 3.778639 6.520117 4.796703 6.271148 4.750263 6.080842 5.154639 5.560023 2.114033 5.816192 1.096851 5.734697 2.696060 2.154698 6.941923 8.405929 6.575293 5.021959 2.488379 5.068228 6.714522 1.755964 0.000000 3.746159 8.072554 5.076771 6.255427 4.883213 6.936116 6.127373 6.800068 2.148224 7.483605 2.753960 6.840773 1.094689 4.173892 6.394977 7.897758 7.644282 6.234062 2.512925 6.970842 8.428156 3.080374 2.449298 0.000000 2.943413 7.879391 4.256744 5.093414 4.191877 6.306863 5.652229 6.546541 2.179777 7.478051 3.495500 6.375396 1.091890 4.748906 4.929183 6.397799 7.230232 6.118040 2.476515 7.207116 8.451962 3.788786 3.688854 1.771606 0.000000 2.957139 7.652522 4.825371 5.740446 5.140421 6.075954 5.864526 6.858945 2.181151 7.474778 2.825757 6.275862 1.094420 4.273549 5.824316 7.297252 7.701264 6.557506 3.074400 7.048136 8.515396 2.610937 3.083681 1.767773 1.775372 0.000000 2.986447 3.497040 3.322085 4.629948 3.975543 3.396994 2.748784 3.311106 2.927943 3.224062 2.178113 2.892222 4.332238 1.091512 5.787721 7.005175 4.370921 3.347281 3.247491 2.651696 4.260767 2.493734 3.069983 4.805720 5.061073 4.549089 0.000000 4.335351 4.713848 4.792324 6.245037 5.048505 5.122238 4.285197 4.407927 3.512197 4.056240 2.168672 4.542256 4.702618 1.093691 7.336173 8.620262 5.497983 4.137611 3.762203 3.107545 4.883326 2.535286 2.449398 4.788753 5.619167 4.945633 1.762398 0.000000 3.624984 4.429769 3.490894 5.053862 3.419876 4.724964 3.195597 3.165689 2.798151 3.365774 2.176730 3.953536 4.213922 1.094581 6.125730 7.392699 4.207766 2.626545 2.568372 2.682028 4.206669 3.080522 2.552161 4.383340 4.886902 4.792326 1.770440 1.769633 0.000000 3.637096 6.758849 2.802065 2.096141 2.941953 5.033186 4.316669 5.218829 4.696125 6.605859 6.044467 5.104608 5.135144 6.297603 1.092395 2.166530 5.212075 5.218693 4.380708 7.018486 7.357435 6.534509 6.738115 5.980400 4.490018 5.672044 5.997217 7.388691 6.033945 0.000000 3.144120 6.508975 3.078982 2.081761 3.919153 4.246626 4.399981 5.655462 4.708094 6.804277 5.936404 4.732170 5.061061 6.278062 1.091559 2.166735 5.789638 5.886848 4.799789 7.180086 7.675297 6.133989 6.790339 6.082146 4.539641 5.257710 5.781319 7.330352 6.314356 1.781578 0.000000 5.521140 7.846441 4.764310 3.354710 5.234245 5.890022 5.874493 6.833252 6.952256 8.114816 8.225290 6.257607 7.311145 8.397130 2.134797 1.093891 6.565023 7.121387 6.794949 8.730174 8.771123 8.542793 9.031125 8.248446 6.629759 7.628643 7.881135 9.461613 8.231253 2.506572 2.498269 0.000000 5.112255 6.474690 4.241455 2.645254 5.101588 4.522191 4.912683 5.946094 6.783955 7.034410 7.823344 4.986709 7.417064 7.758621 2.154626 1.092854 5.663509 6.476488 6.735911 7.729213 7.677081 8.061192 8.756246 8.418260 6.966137 7.642811 7.058441 8.755876 7.678223 3.073150 2.508494 1.774254 0.000000 5.433279 6.742340 4.054571 2.667263 4.404125 5.279916 4.852620 5.548677 6.779100 6.859237 7.911291 5.355927 7.467527 7.783539 2.155952 1.092819 5.089778 5.890191 6.448191 7.594403 7.376981 8.374879 8.720799 8.344867 6.931463 7.932660 7.246471 8.814418 7.459291 2.502125 3.074027 1.775164 1.779620 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,-.3945,-.8829;-3.5202,-.2689,-.6952;.4797,.656,.5268;.4973,2.1698,.012;.8843,.4221,1.9446;-1.3706,.7382,-1.9174;-1.1782,.2769,.3424;-2.0248,-.0531,1.511;2.17,-1.908,.1082;-3.1645,-.921,.9881;1.3168,-3.1337,-.2245;-1.8364,.3421,-.8691;3.652,-2.1307,-.1825;-.1663,-3.0046,.1196;1.7337,2.9653,-.0366;1.3298,4.4196,-.0597;-2.4024,.8732,1.9513;-1.4357,-.5854,2.2547;2.0374,-1.6313,1.1549;-2.8755,-1.9683,.9024;-4.0524,-.8319,1.6122;1.4389,-3.386,-1.2839;1.7488,-3.9662,.3442;3.9991,-3.0001,.385;4.2538,-1.2684,.1114;3.8281,-2.3337,-1.2434;-.6639,-2.2796,-.5271;-.675,-3.9641,-.0092;-.3041,-2.6867,1.1579;2.3403,2.7276,.8402;2.2769,2.6808,-.9396;2.2286,5.0403,-.12;.7026,4.6337,-.9286;.7835,4.6864,.8484; 0.4247973 0.3588142 0.2388241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 484 RedAO= T EigKep= 8.98D-06 NBF= 484 NBsUse= 484 1.00D-06 EigRej= -1.00D+00 NBFU= 484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 489 489 490 490 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.37346682952 -1772.37346683 1 1.767994683909e+03 -7.562311963933e+03 2.334554260241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415067925 LenY= 1414817425 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 5.2686 235.33 0.0619 0.000 74 76 0.24722 74 78 -0.13287 75 76 0.61100 75 77 0.11559 -1772.17985069 2 Singlet-A 5.4203 228.74 0.0002 0.000 74 76 -0.25009 74 77 -0.31951 74 78 -0.17092 75 77 0.45702 75 78 0.25415 3 Singlet-A 5.5373 223.91 0.0817 0.000 72 76 -0.15652 73 76 -0.18903 73 78 -0.10269 74 76 0.48453 74 77 -0.12148 75 76 -0.28117 75 77 0.28053 4 Singlet-A 5.6665 218.80 0.0258 0.000 72 76 0.17715 73 76 0.41856 73 77 -0.13966 74 77 0.20750 74 78 -0.12970 75 76 -0.11512 75 77 0.21185 75 78 -0.29138 75 79 -0.12742 5 Singlet-A 5.9760 207.47 0.0056 0.000 73 76 0.36342 74 76 0.32605 74 77 -0.19454 75 77 -0.22909 75 78 0.33976 6 Singlet-A 6.1310 202.22 0.0056 0.000 74 77 -0.22210 74 79 0.14479 74 80 0.10807 75 78 -0.36047 75 79 0.49899 7 Singlet-A 6.2077 199.73 0.0104 0.000 73 77 -0.14883 74 77 0.35730 74 78 0.34024 75 77 0.27169 75 78 0.18242 75 79 0.28760 8 Singlet-A 6.2758 197.56 0.0121 0.000 74 77 -0.30651 74 78 0.46997 74 79 -0.14894 75 78 -0.19060 75 79 -0.15655 75 80 -0.22534 9 Singlet-A 6.3934 193.92 0.0565 0.000 72 76 0.14485 73 77 -0.13299 74 78 0.14997 74 79 0.43263 75 79 -0.24197 75 80 0.35118 75 82 0.10109 75 83 0.11998 10 Singlet-A 6.4916 190.99 0.0516 0.000 72 76 0.47856 73 76 -0.31535 73 77 -0.26876 74 78 -0.11901 74 79 -0.16031 PT12603.300S 2024-09-20T06:19:55.000 -88.86819 -88.85726 -77.19337 -19.16403 -19.12586 -19.10474 -14.36596 -10.31999 -10.23360 -10.22621 -10.21409 -10.21396 -10.16908 -10.16334 -10.16169 -10.15436 -7.95492 -7.94431 -6.67568 -5.91833 -5.91502 -5.90915 -5.90786 -5.90418 -5.89854 -4.83782 -4.83723 -4.83634 -1.08340 -1.06900 -0.99794 -0.95756 -0.82771 -0.81496 -0.77214 -0.74630 -0.74343 -0.72073 -0.65880 -0.63498 -0.63077 -0.61224 -0.57423 -0.55087 -0.51706 -0.51062 -0.49953 -0.48513 -0.47041 -0.45714 -0.44322 -0.43826 -0.43508 -0.42995 -0.42887 -0.42206 -0.41315 -0.39959 -0.39877 -0.38968 -0.38049 -0.37564 -0.36089 -0.35477 -0.35293 -0.34460 -0.34020 -0.32973 -0.32544 -0.31406 -0.30731 -0.29520 -0.28932 -0.26485 -0.25478 -0.02512 -0.01200 -0.00540 0.00277 0.01168 0.01564 0.01921 0.02305 0.02940 0.03276 0.03570 0.03662 0.04687 0.05045 0.05631 0.05864 0.06754 0.06951 0.07146 0.07283 0.07606 0.07804 0.08175 0.08354 0.08588 0.08920 0.09550 0.10025 0.10299 0.10479 0.10917 0.11208 0.11691 0.12250 0.12369 0.12714 0.13102 0.13521 0.13901 0.14550 0.14850 0.15140 0.15372 0.15562 0.15848 0.16611 0.16806 0.17090 0.17825 0.18218 0.18469 0.18738 0.19022 0.19321 0.19641 0.19733 0.20534 0.20787 0.21334 0.21823 0.22026 0.22399 0.22876 0.23331 0.23587 0.23769 0.24083 0.24594 0.25024 0.25223 0.25476 0.26206 0.26400 0.27198 0.27512 0.27682 0.28265 0.28474 0.28946 0.29146 0.30368 0.30601 0.30923 0.31416 0.31887 0.32471 0.32754 0.33060 0.33629 0.34295 0.34728 0.35092 0.35433 0.36154 0.36369 0.36849 0.37453 0.37763 0.38334 0.38574 0.39933 0.40155 0.40499 0.42165 0.42981 0.43734 0.44225 0.44753 0.46080 0.46548 0.47742 0.48796 0.48964 0.50756 0.51238 0.52228 0.53676 0.54715 0.55233 0.55829 0.56170 0.56865 0.57483 0.58421 0.59392 0.59886 0.60677 0.61038 0.62175 0.63129 0.64403 0.64736 0.65912 0.66238 0.67065 0.68022 0.68089 0.68650 0.69350 0.69664 0.70460 0.70932 0.71809 0.72227 0.72713 0.73255 0.73777 0.74665 0.75452 0.75849 0.76132 0.76822 0.77401 0.78591 0.78637 0.80352 0.80769 0.82954 0.85275 0.85597 0.86501 0.87575 0.88054 0.89461 0.89916 0.90957 0.92633 0.93487 0.94903 0.96330 0.97199 0.99192 0.99959 1.00847 1.01570 1.02750 1.04234 1.05172 1.05582 1.07774 1.07833 1.09177 1.10583 1.11205 1.13216 1.14720 1.16562 1.17062 1.18307 1.20657 1.21529 1.21694 1.23333 1.23862 1.25578 1.26494 1.26572 1.28685 1.29584 1.30508 1.33910 1.35625 1.36608 1.39061 1.39929 1.41123 1.42781 1.46292 1.46698 1.47196 1.50579 1.51683 1.52157 1.52958 1.53903 1.55081 1.55833 1.56480 1.56982 1.57344 1.58096 1.58477 1.59283 1.59662 1.60854 1.61414 1.62351 1.62445 1.63252 1.64239 1.64690 1.65231 1.65495 1.67085 1.69053 1.71058 1.71707 1.71872 1.72656 1.74407 1.75617 1.75824 1.76867 1.77938 1.78715 1.79398 1.80040 1.81142 1.82645 1.83496 1.84701 1.85415 1.86357 1.87823 1.88345 1.89418 1.92048 1.93148 1.94175 1.95508 1.98350 1.98735 2.00663 2.01669 2.02822 2.05246 2.07700 2.09567 2.10579 2.11343 2.13439 2.13746 2.16260 2.17139 2.17320 2.18763 2.20826 2.22286 2.22670 2.26757 2.27191 2.29853 2.30991 2.33963 2.37359 2.39612 2.41397 2.43800 2.46412 2.46994 2.48149 2.48662 2.49325 2.50082 2.50703 2.53923 2.54955 2.55998 2.56469 2.57124 2.58144 2.58664 2.59452 2.61849 2.62838 2.63170 2.64008 2.64431 2.66414 2.67752 2.68500 2.69697 2.70105 2.71509 2.72804 2.75336 2.76372 2.77377 2.78323 2.79128 2.82942 2.83284 2.84327 2.84886 2.85866 2.86923 2.88817 2.91381 2.91924 2.92767 2.93369 2.94647 2.96409 2.98146 2.98454 3.02533 3.06506 3.08762 3.09076 3.10340 3.16841 3.17435 3.26498 3.27229 3.29319 3.34925 3.36648 3.42254 3.44973 3.48580 3.57170 3.61548 3.68028 3.78033 3.80962 3.81160 3.81773 3.82042 3.82446 3.83044 3.85752 3.86482 3.91815 3.97008 4.00717 4.02287 4.15630 4.17673 4.22886 4.33032 4.43517 4.79987 5.03087 5.07756 5.09605 5.10600 5.14097 5.21023 5.25626 5.47954 5.73642 7.28010 7.95418 7.99898 14.00457 14.02619 14.11277 17.32393 17.39342 17.43636 17.47612 17.49907 17.54035 23.78825 23.82448 23.83372 23.86168 23.89745 23.90442 23.95613 23.97358 24.00173 35.49249 49.90611 49.94818 49.99423 163.40459 189.12586 189.19814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 0.098197 0.000291 0.069079 -0.120912 -0.308318 -0.305329 0.028009 -0.411040 0.102101 -0.427131 -0.522398 0.109762 -0.608458 -0.494651 -0.151574 -0.497832 0.218433 0.219825 0.238946 0.248793 0.237103 0.178398 0.162322 0.165351 0.174515 0.177588 0.198259 0.157724 0.159759 0.208915 0.200846 0.167798 0.165175 0.160454 -0.00000 0.8452 -2.5660 3.4937 4.4164 -107.0598 -102.5435 -133.0477 5.7591 -15.6796 -0.9654 7.1572 11.6736 -18.8307 5.7591 -15.6796 -0.9654 4.2729 29.1974 7.6135 37.8488 -8.4944 33.4993 -8.9628 -6.2289 6.6649 -0.9989 -3113.6948 -2594.1448 -816.7427 50.2940 -100.9857 75.4727 -10.0861 -65.1190 -2.3548 -912.4776 -653.1500 -587.4123 -17.8389 -8.7893 1.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Fosthiazate CONF299 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.3734668 RMSD=1.853e-09 PG=C01 [X(C9H18N1O3P1S2)] 0 1.7024597573 0.3670680811 0.8405315431 0 -3.4428340213 0.2042436019 0.6912035478 0 0.5536231955 -0.6214895523 -0.6104824938 0 0.5890032543 -2.1591185292 -0.1728260605 0 0.9432684352 -0.3127659348 -2.0180758015 0 -1.273554217 -0.8435420381 1.8424422868 0 -1.1057159624 -0.2672396082 -0.3927954541 0 -1.9657703095 0.1133798862 -1.5359786868 0 2.2254141964 1.9334849376 -0.0776973516 0 -3.1081647327 0.9434868962 -0.9600959947 0 1.3646441625 3.1330145525 0.3237574603 0 -1.7522848979 -0.3994109122 0.8194967715 0 3.708025313 2.1547554452 0.2110879942 0 -0.1203411076 3.0078738162 -0.0135798922 0 1.8326432607 -2.9446983286 -0.1751014017 0 1.4416451518 -4.4019425782 -0.2218743155 0 -2.3392471839 -0.7929831812 -2.0191289548 0 -1.3880356846 0.6878747067 -2.2569464241 0 2.0856644998 1.7086322196 -1.1357818629 0 -2.8274247867 1.9876755766 -0.8242390857 0 -4.0008228354 0.8777990731 -1.580242139 0 1.4942184239 3.3327301694 1.3934500147 0 1.7842253629 3.9969873194 -0.2059459513 0 4.0424020194 3.0547328709 -0.3148179121 0 4.3145711189 1.3138167703 -0.1311799297 0 3.8919561284 2.3056836366 1.2793316346 0 -0.6057387671 2.2467571358 0.6000077252 0 -0.6361153152 3.9550861196 0.1678777759 0 -0.2648261388 2.7414788605 -1.0653711951 0 2.4291947954 -2.6576214222 -1.0440313362 0 2.3815897154 -2.7010628696 0.7363808187 0 2.34625039 -5.0166310966 -0.2007664042 0 0.8241895502 -4.6652075352 0.6405471831 0 0.88938936 -4.6276198871 -1.1374811119 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H18NO3PS2)] 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7025,.3671,.8405;-3.4428,.2042,.6912;.5536,-.6215,-.6105;.589,-2.1591,-.1728;.9433,-.3128,-2.0181;-1.2736,-.8435,1.8424;-1.1057,-.2672,-.3928;-1.9658,.1134,-1.536;2.2254,1.9335,-.0777;-3.1082,.9435,-.9601;1.3646,3.133,.3238;-1.7523,-.3994,.8195;3.708,2.1548,.2111;-.1203,3.0079,-.0136;1.8326,-2.9447,-.1751;1.4416,-4.4019,-.2219;-2.3392,-.793,-2.0191;-1.388,.6879,-2.2569;2.0857,1.7086,-1.1358;-2.8274,1.9877,-.8242;-4.0008,.8778,-1.5802;1.4942,3.3327,1.3935;1.7842,3.997,-.2059;4.0424,3.0547,-.3148;4.3146,1.3138,-.1312;3.892,2.3057,1.2793;-.6057,2.2468,.6;-.6361,3.9551,.1679;-.2648,2.7415,-1.0654;2.4292,-2.6576,-1.044;2.3816,-2.7011,.7364;2.3462,-5.0166,-.2008;.8242,-4.6652,.6405;.8894,-4.6276,-1.1375; oldchk=opt-b3lyp-pople.chk #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 Fosthiazate CONF299 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 32 31 16 16 16 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 906 A 810 A 810 1168 906 75 75 1687.4304219486 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0405628722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.150035 0.000000 2.098217 4.283444 0.000000 2.940799 4.752656 1.599093 0.000000 3.034828 5.181254 1.492800 2.634287 0.000000 3.365421 2.670015 3.066712 3.043217 4.483261 0.000000 3.131979 2.619059 1.710639 2.549444 2.615711 2.314429 0.000000 4.378135 2.674007 2.782790 3.680938 2.979350 3.578909 1.480349 0.000000 1.889520 5.975828 3.099458 4.408661 3.233359 4.862262 4.004860 4.796394 0.000000 5.168813 1.839912 3.997508 4.890297 4.371682 3.796510 2.407798 1.525052 5.495979 0.000000 2.834014 5.641326 3.953082 5.371674 4.187499 5.007943 4.263550 4.865025 1.530020 5.142794 0.000000 3.538812 1.799671 2.722383 3.092395 3.914758 1.213612 1.380280 2.420082 4.697813 2.609355 4.736986 0.000000 2.759405 7.427637 4.281678 5.337153 4.324548 6.038811 5.422439 6.277851 1.526595 7.021345 2.541873 6.058788 0.000000 3.320537 4.404091 3.739358 5.217886 4.021930 4.428106 3.441095 3.755183 2.580889 3.752956 1.527952 3.868701 3.928699 0.000000 3.466447 6.204593 2.687517 1.470980 3.333858 4.258380 3.981222 5.062783 4.894939 6.336070 6.116083 4.507707 5.447075 6.266845 0.000000 4.892872 6.775603 3.902746 2.399930 4.494005 4.929090 4.859427 5.807365 6.385352 7.058283 7.555079 5.225505 6.950843 7.575524 1.509513 0.000000 5.085152 3.091645 3.222172 3.721533 3.317457 4.006244 2.107834 1.092892 5.660293 2.174423 5.883994 2.925273 7.087491 4.836557 5.043311 5.527193 0.000000 4.387305 3.625973 2.862746 4.044454 2.548199 4.377594 2.113529 1.087941 4.399738 2.169332 4.496219 3.283195 5.849168 3.467296 5.282276 6.168861 1.776035 0.000000 2.419185 6.013764 2.837703 4.257555 2.483860 5.164084 3.826357 4.372541 1.090702 5.252825 2.163097 4.795500 2.155258 2.795322 4.758194 6.212014 5.159285 3.790191 0.000000 5.090941 2.419902 4.276087 5.412229 4.575522 4.188257 2.869681 2.182202 5.107978 1.089772 4.494790 3.091274 6.619058 3.004376 6.816592 7.708114 3.065639 2.411218 4.930859 0.000000 6.216786 2.434028 4.891961 5.680686 5.104232 4.702742 3.332084 2.174335 6.491390 1.088914 6.123679 3.527880 8.016597 4.695720 7.114438 7.703330 2.396866 2.705671 6.158990 1.783320 0.000000 3.023944 5.886855 4.531702 5.782131 5.023116 5.030249 4.786451 5.560332 2.157964 5.694699 1.095864 4.979767 2.772462 2.166118 6.479274 7.901721 6.585033 5.350518 3.063416 5.040230 6.713048 0.000000 3.778639 6.520117 4.796703 6.271148 4.750263 6.080842 5.154639 5.560023 2.114033 5.816192 1.096851 5.734697 2.696060 2.154698 6.941923 8.405929 6.575293 5.021959 2.488379 5.068228 6.714522 1.755964 0.000000 3.746159 8.072554 5.076771 6.255427 4.883213 6.936116 6.127373 6.800068 2.148224 7.483605 2.753960 6.840773 1.094689 4.173892 6.394977 7.897758 7.644282 6.234062 2.512925 6.970842 8.428156 3.080374 2.449298 0.000000 2.943413 7.879391 4.256744 5.093414 4.191877 6.306863 5.652229 6.546541 2.179777 7.478051 3.495500 6.375396 1.091890 4.748906 4.929183 6.397799 7.230232 6.118040 2.476515 7.207116 8.451962 3.788786 3.688854 1.771606 0.000000 2.957139 7.652522 4.825371 5.740446 5.140421 6.075954 5.864526 6.858945 2.181151 7.474778 2.825757 6.275862 1.094420 4.273549 5.824316 7.297252 7.701264 6.557506 3.074400 7.048136 8.515396 2.610937 3.083681 1.767773 1.775372 0.000000 2.986447 3.497040 3.322085 4.629948 3.975543 3.396994 2.748784 3.311106 2.927943 3.224062 2.178113 2.892222 4.332238 1.091512 5.787721 7.005175 4.370921 3.347281 3.247491 2.651696 4.260767 2.493734 3.069983 4.805720 5.061073 4.549089 0.000000 4.335351 4.713848 4.792324 6.245037 5.048505 5.122238 4.285197 4.407927 3.512197 4.056240 2.168672 4.542256 4.702618 1.093691 7.336173 8.620262 5.497983 4.137611 3.762203 3.107545 4.883326 2.535286 2.449398 4.788753 5.619167 4.945633 1.762398 0.000000 3.624984 4.429769 3.490894 5.053862 3.419876 4.724964 3.195597 3.165689 2.798151 3.365774 2.176730 3.953536 4.213922 1.094581 6.125730 7.392699 4.207766 2.626545 2.568372 2.682028 4.206669 3.080522 2.552161 4.383340 4.886902 4.792326 1.770440 1.769633 0.000000 3.637096 6.758849 2.802065 2.096141 2.941953 5.033186 4.316669 5.218829 4.696125 6.605859 6.044467 5.104608 5.135144 6.297603 1.092395 2.166530 5.212075 5.218693 4.380708 7.018486 7.357435 6.534509 6.738115 5.980400 4.490018 5.672044 5.997217 7.388691 6.033945 0.000000 3.144120 6.508975 3.078982 2.081761 3.919153 4.246626 4.399981 5.655462 4.708094 6.804277 5.936404 4.732170 5.061061 6.278062 1.091559 2.166735 5.789638 5.886848 4.799789 7.180086 7.675297 6.133989 6.790339 6.082146 4.539641 5.257710 5.781319 7.330352 6.314356 1.781578 0.000000 5.521140 7.846441 4.764310 3.354710 5.234245 5.890022 5.874493 6.833252 6.952256 8.114816 8.225290 6.257607 7.311145 8.397130 2.134797 1.093891 6.565023 7.121387 6.794949 8.730174 8.771123 8.542793 9.031125 8.248446 6.629759 7.628643 7.881135 9.461613 8.231253 2.506572 2.498269 0.000000 5.112255 6.474690 4.241455 2.645254 5.101588 4.522191 4.912683 5.946094 6.783955 7.034410 7.823344 4.986709 7.417064 7.758621 2.154626 1.092854 5.663509 6.476488 6.735911 7.729213 7.677081 8.061192 8.756246 8.418260 6.966137 7.642811 7.058441 8.755876 7.678223 3.073150 2.508494 1.774254 0.000000 5.433279 6.742340 4.054571 2.667263 4.404125 5.279916 4.852620 5.548677 6.779100 6.859237 7.911291 5.355927 7.467527 7.783539 2.155952 1.092819 5.089778 5.890191 6.448191 7.594403 7.376981 8.374879 8.720799 8.344867 6.931463 7.932660 7.246471 8.814418 7.459291 2.502125 3.074027 1.775164 1.779620 0.000000 C9H18NO3PS2 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 0 265.20496099999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;7;4;5;6;3;1;2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0S0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,-.3945,-.8829;-3.5202,-.2689,-.6952;.4797,.656,.5268;.4973,2.1698,.012;.8843,.4221,1.9446;-1.3706,.7382,-1.9174;-1.1782,.2769,.3424;-2.0248,-.0531,1.511;2.17,-1.908,.1082;-3.1645,-.921,.9881;1.3168,-3.1337,-.2245;-1.8364,.3421,-.8691;3.652,-2.1307,-.1825;-.1663,-3.0046,.1196;1.7337,2.9653,-.0366;1.3298,4.4196,-.0597;-2.4024,.8732,1.9513;-1.4357,-.5854,2.2547;2.0374,-1.6313,1.1549;-2.8755,-1.9683,.9024;-4.0524,-.8319,1.6122;1.4389,-3.386,-1.2839;1.7488,-3.9662,.3442;3.9991,-3.0001,.385;4.2538,-1.2684,.1114;3.8281,-2.3337,-1.2434;-.6639,-2.2796,-.5271;-.675,-3.9641,-.0092;-.3041,-2.6867,1.1579;2.3403,2.7276,.8402;2.2769,2.6808,-.9396;2.2286,5.0403,-.12;.7026,4.6337,-.9286;.7835,4.6864,.8484; 0.4247973 0.3588142 0.2388241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 810 RedAO= T EigKep= 6.44D-06 NBF= 810 NBsUse= 810 1.00D-06 EigRej= -1.00D+00 NBFU= 810 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 891 889 889 891 891 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1772.37798366259 -1772.45644264985 -0.078458987265 -1772.45507985391 0.001362795941 -1772.45805788653 -0.002978032622 -1772.45812728014 -0.000069393603 -1772.45813890332 -0.000011623179 -1772.45814005823 -0.000001154914 -1772.45814019460 -0.000000136371 -1772.45814020806 -0.000000013457 -1772.45814020912 -0.000000001066 -1772.45814020915 -0.000000000029 -1772.45814020927 -0.000000000113 -1772.45814021 12 1.767704978796e+03 -7.562714457002e+03 2.335161785042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413920177 LenY= 1413098435 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. PT12513.800S 2024-09-20T06:53:16.000 -88.86711 -88.85520 -77.17749 -19.16249 -19.12393 -19.10108 -14.36278 -10.31592 -10.23119 -10.22362 -10.21188 -10.21153 -10.16778 -10.16181 -10.16012 -10.15301 -7.95278 -7.94129 -6.65609 -5.91596 -5.91281 -5.90776 -5.90430 -5.90122 -5.89642 -4.81871 -4.81818 -4.81672 -1.07727 -1.06263 -0.98942 -0.95237 -0.82486 -0.81104 -0.76942 -0.74364 -0.74064 -0.71748 -0.65463 -0.63367 -0.62825 -0.60889 -0.57171 -0.54773 -0.51402 -0.50831 -0.49643 -0.48289 -0.46827 -0.45512 -0.44085 -0.43700 -0.43338 -0.42854 -0.42660 -0.42033 -0.41132 -0.39793 -0.39698 -0.38790 -0.37966 -0.37443 -0.35938 -0.35328 -0.35220 -0.34359 -0.33917 -0.32817 -0.32402 -0.31283 -0.30589 -0.29376 -0.28778 -0.26434 -0.25413 -0.02544 -0.01457 -0.00672 0.00163 0.01098 0.01460 0.01788 0.02296 0.02822 0.03145 0.03422 0.03523 0.04534 0.04827 0.05429 0.05540 0.06556 0.06782 0.06937 0.07085 0.07442 0.07654 0.07905 0.08116 0.08423 0.08697 0.09379 0.09733 0.09978 0.10253 0.10606 0.10901 0.11353 0.12035 0.12083 0.12463 0.12866 0.13228 0.13579 0.14229 0.14530 0.14754 0.15008 0.15248 0.15397 0.16233 0.16355 0.16612 0.17427 0.17666 0.17966 0.18100 0.18259 0.18577 0.19048 0.19198 0.19823 0.20144 0.20537 0.21063 0.21346 0.21763 0.22046 0.22501 0.22695 0.22776 0.23057 0.23733 0.24036 0.24156 0.24678 0.25188 0.25486 0.25572 0.25989 0.26318 0.26693 0.26728 0.27329 0.27537 0.27982 0.28494 0.29004 0.29415 0.29677 0.29947 0.30591 0.30766 0.31315 0.31764 0.31958 0.32012 0.32177 0.32794 0.33174 0.33411 0.33712 0.34316 0.34463 0.34792 0.35427 0.35733 0.36024 0.36544 0.36725 0.37317 0.37843 0.38458 0.38835 0.39174 0.40143 0.40196 0.40672 0.41452 0.41988 0.42273 0.42531 0.43168 0.43943 0.44288 0.44900 0.45186 0.45895 0.47114 0.47463 0.48041 0.48553 0.48850 0.49467 0.50021 0.50560 0.50945 0.51330 0.52540 0.52828 0.53120 0.53462 0.54276 0.54933 0.55826 0.55876 0.56290 0.57240 0.57501 0.57790 0.57954 0.58509 0.58962 0.59194 0.59646 0.60575 0.60952 0.61454 0.62125 0.62428 0.63077 0.63537 0.63803 0.64216 0.64900 0.65024 0.65962 0.66352 0.66799 0.67321 0.67681 0.67991 0.68846 0.69591 0.69766 0.69990 0.70813 0.71287 0.71728 0.72150 0.72383 0.72956 0.73194 0.73365 0.73979 0.74958 0.75693 0.76903 0.77030 0.78315 0.78915 0.79768 0.80633 0.81871 0.81920 0.82160 0.82699 0.83546 0.84158 0.85257 0.86083 0.86981 0.87142 0.87775 0.88450 0.89063 0.89770 0.90091 0.90683 0.91561 0.92207 0.93319 0.93743 0.93861 0.95484 0.95989 0.96887 0.97583 0.98546 0.98820 0.99030 0.99224 1.00579 1.01250 1.01986 1.02421 1.02628 1.03425 1.04225 1.05014 1.05112 1.05680 1.06116 1.06438 1.07421 1.08075 1.08553 1.08821 1.10289 1.10836 1.11211 1.11386 1.12076 1.12435 1.12827 1.13504 1.13667 1.14648 1.14891 1.15699 1.16143 1.16343 1.16997 1.17488 1.17723 1.18135 1.18980 1.19486 1.19856 1.20483 1.20971 1.21496 1.21736 1.22015 1.23300 1.23666 1.23762 1.23992 1.25353 1.26948 1.27157 1.27364 1.28097 1.29092 1.29230 1.29928 1.30301 1.31089 1.32194 1.32706 1.32825 1.33244 1.34223 1.34530 1.35328 1.35894 1.36106 1.36433 1.37727 1.37917 1.38712 1.39350 1.40225 1.40595 1.41579 1.42761 1.43437 1.44188 1.45102 1.45254 1.45921 1.46764 1.47089 1.47755 1.48510 1.49155 1.49894 1.50304 1.50831 1.51758 1.52498 1.52957 1.53524 1.54718 1.54897 1.55576 1.55984 1.56644 1.57726 1.58798 1.61045 1.61729 1.62185 1.63204 1.63984 1.64492 1.65770 1.66953 1.67967 1.68213 1.69643 1.70027 1.72388 1.72422 1.73822 1.74746 1.75065 1.76236 1.77763 1.78620 1.80774 1.82046 1.82101 1.84169 1.84622 1.84812 1.86269 1.86652 1.88094 1.89064 1.89943 1.90535 1.92118 1.94190 1.95053 1.95941 1.96449 1.98097 1.99085 2.00010 2.00804 2.00952 2.02800 2.03017 2.03941 2.04694 2.05711 2.05755 2.07255 2.07708 2.08890 2.09962 2.11682 2.12364 2.12873 2.14326 2.15280 2.15314 2.16122 2.17008 2.17482 2.18579 2.20035 2.21839 2.22081 2.23603 2.23732 2.24532 2.25107 2.26643 2.28075 2.28830 2.31039 2.32393 2.33684 2.34200 2.36459 2.37178 2.39613 2.40562 2.42574 2.44847 2.45135 2.45612 2.48865 2.50813 2.52233 2.55504 2.56183 2.58305 2.62974 2.66037 2.66607 2.70174 2.71098 2.71721 2.73709 2.75173 2.76943 2.80761 2.81215 2.83777 2.85263 2.86710 2.88194 2.88489 2.88933 2.90427 2.91532 2.92300 2.94306 2.94535 2.94933 2.95842 2.95940 2.99018 2.99694 3.00736 3.01252 3.03446 3.04855 3.07081 3.07814 3.10036 3.10553 3.10726 3.11688 3.13238 3.14140 3.15616 3.15766 3.16149 3.17184 3.17798 3.18753 3.19280 3.20539 3.20994 3.22243 3.22478 3.22619 3.23342 3.24689 3.26620 3.27690 3.28497 3.29450 3.31134 3.32371 3.32597 3.34145 3.35137 3.35467 3.36659 3.37341 3.37943 3.39116 3.40101 3.41199 3.42796 3.43819 3.45966 3.46661 3.48443 3.49523 3.53357 3.54143 3.56286 3.57401 3.58377 3.59563 3.60864 3.61205 3.62624 3.64755 3.64989 3.65993 3.68058 3.68495 3.68818 3.70265 3.70863 3.72848 3.73841 3.75557 3.77240 3.78307 3.79981 3.80698 3.83249 3.85020 3.88199 3.88963 3.90119 3.90670 3.93007 3.93413 3.97348 3.98361 4.01997 4.04746 4.09130 4.09805 4.10612 4.11005 4.11262 4.13712 4.15471 4.16744 4.19729 4.20026 4.23657 4.24469 4.27310 4.28958 4.29391 4.30872 4.31534 4.33044 4.33140 4.33940 4.35334 4.35813 4.36836 4.37733 4.38150 4.40295 4.40760 4.41967 4.43074 4.44470 4.45722 4.47086 4.47804 4.49878 4.50355 4.51018 4.51072 4.51682 4.53286 4.54608 4.56771 4.57210 4.58853 4.60268 4.61914 4.62839 4.63060 4.63562 4.64918 4.66005 4.66359 4.67225 4.70495 4.71902 4.72497 4.72968 4.74873 4.75554 4.76781 4.78040 4.80193 4.82316 4.83241 4.84403 4.86230 4.88977 4.91742 4.94167 4.95772 4.97399 5.02513 5.06601 5.07132 5.10012 5.10493 5.11491 5.12656 5.13565 5.14295 5.21274 5.21632 5.23638 5.24028 5.28299 5.28653 5.30791 5.34077 5.35201 5.37188 5.38331 5.42529 5.46042 5.48340 5.54165 5.55298 5.56429 5.57058 5.58822 5.59869 5.61263 5.62867 5.63711 5.65971 5.69872 5.73698 5.73829 5.74956 5.76975 5.77089 5.78223 5.79686 5.79899 5.82094 5.82536 5.83826 5.85087 5.87033 5.88134 5.89657 5.90633 6.18975 6.28071 6.30422 6.39060 6.60468 6.75346 7.14573 7.15185 7.18974 7.20328 7.20792 7.21415 7.21915 7.22259 7.27050 7.33228 7.34947 7.37354 7.39900 7.41426 7.42712 7.43410 7.43871 7.48703 7.52641 7.66577 7.68509 7.68874 7.72458 7.75661 7.78236 7.79644 7.79825 7.85090 7.88535 7.93058 7.95609 8.02968 8.04741 8.07719 8.09901 8.18633 8.19297 8.20871 8.24331 8.26049 8.26783 8.31934 8.34477 8.35714 8.39516 8.48024 8.49115 8.60773 10.46127 10.55499 10.71038 11.01383 11.22020 14.20810 14.29702 14.37962 14.39342 14.40454 14.42231 14.43008 14.44260 14.44900 14.49793 14.52172 14.56561 14.68289 14.78091 14.79964 14.92171 15.05869 15.12674 17.48961 17.63905 17.84542 17.90266 17.93334 17.97207 24.19192 24.22527 24.23446 24.36039 24.45707 24.47037 24.51447 24.52735 25.04754 36.01410 50.12752 50.20281 50.43518 164.39157 189.45620 189.50386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S S P O O O N 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 -0.588519 -0.323855 0.825798 -0.448883 -0.526392 -0.684516 -0.159693 0.191862 -0.372592 -0.466341 -0.014198 0.747677 -0.319753 -0.618122 0.101737 -0.534974 0.172449 0.175533 0.215643 0.221000 0.190153 0.171210 0.160170 0.164589 0.155264 0.177802 0.222354 0.144279 0.167601 0.188882 0.190083 0.160887 0.156637 0.156228 -0.00000 0.7643 -2.5027 3.3587 4.2578 -106.7403 -102.1184 -132.1492 5.5036 -15.3893 -1.0085 6.9290 11.5509 -18.4799 5.5036 -15.3893 -1.0085 2.7606 29.9694 8.0621 36.5718 -8.4518 32.7722 -8.1404 -6.0504 6.3570 -1.1687 -3106.7031 -2594.5925 -811.6882 49.9289 -96.7039 72.7855 -9.8930 -62.9238 -2.3532 -913.8997 -651.4677 -586.1784 -17.1527 -8.4822 1.8737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-09-20T00:00:00.000 0 Single Point Fosthiazate CONF299 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1772.4581402 RMSD=2.591e-09 Dipole=0.2801384,1.0526188,-1.2726334 Quadrupole=5.4292328,8.5213418,-13.9505746,-4.6891656,11.0513077,0.5197764 PG=C01 [X(C9H18N1O3P1S2)] 0 1.7024597573 0.3670680811 0.8405315431 0 -3.4428340213 0.2042436019 0.6912035478 0 0.5536231955 -0.6214895523 -0.6104824938 0 0.5890032543 -2.1591185292 -0.1728260605 0 0.9432684352 -0.3127659348 -2.0180758015 0 -1.273554217 -0.8435420381 1.8424422868 0 -1.1057159624 -0.2672396082 -0.3927954541 0 -1.9657703095 0.1133798862 -1.5359786868 0 2.2254141964 1.9334849376 -0.0776973516 0 -3.1081647327 0.9434868962 -0.9600959947 0 1.3646441625 3.1330145525 0.3237574603 0 -1.7522848979 -0.3994109122 0.8194967715 0 3.708025313 2.1547554452 0.2110879942 0 -0.1203411076 3.0078738162 -0.0135798922 0 1.8326432607 -2.9446983286 -0.1751014017 0 1.4416451518 -4.4019425782 -0.2218743155 0 -2.3392471839 -0.7929831812 -2.0191289548 0 -1.3880356846 0.6878747067 -2.2569464241 0 2.0856644998 1.7086322196 -1.1357818629 0 -2.8274247867 1.9876755766 -0.8242390857 0 -4.0008228354 0.8777990731 -1.580242139 0 1.4942184239 3.3327301694 1.3934500147 0 1.7842253629 3.9969873194 -0.2059459513 0 4.0424020194 3.0547328709 -0.3148179121 0 4.3145711189 1.3138167703 -0.1311799297 0 3.8919561284 2.3056836366 1.2793316346 0 -0.6057387671 2.2467571358 0.6000077252 0 -0.6361153152 3.9550861196 0.1678777759 0 -0.2648261388 2.7414788605 -1.0653711951 0 2.4291947954 -2.6576214222 -1.0440313362 0 2.3815897154 -2.7010628696 0.7363808187 0 2.34625039 -5.0166310966 -0.2007664042 0 0.8241895502 -4.6652075352 0.6405471831 0 0.88938936 -4.6276198871 -1.1374811119