Gaussian 16 GINC-DEPAZ05 APULGAR Optimization iprobenfos CONF450 water EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3552,-.5663,2.2429;1.1148,-.5447,.7881;.9993,.9047,.1525;.6368,-1.4821,-.4092;2.4128,-.8962,1.4178;1.5362,1.2974,-1.1443;.8023,-2.9276,-.3564;-1.9167,-.5559,1.2719;1.3646,2.7973,-1.2192;2.9816,.8779,-1.3146;-.3915,-3.5331,-1.0583;2.1158,-3.3009,-1.0077;-2.1109,.6413,.3957;-2.1392,.4983,-.9878;-2.2805,1.9091,.9482;-2.3353,1.6033,-1.8075;-2.4775,3.0119,.1323;-2.5042,2.8622,-1.25;.9189,.8206,-1.9098;.8041,-3.2476,.6901;-2.6824,-.5998,2.0483;-1.9806,-1.4824,.7048;1.981,3.3034,-.4745;1.6696,3.1493,-2.2043;.3253,3.0902,-1.0694;3.3522,1.2728,-2.2607;3.1056,-.2045,-1.3519;3.6091,1.2775,-.5171;-.4478,-3.2051,-2.0974;-.3033,-4.6193,-1.0538;-1.326,-3.2754,-.5597;2.9659,-2.866,-.4832;2.1439,-2.9766,-2.049;2.236,-4.3842,-.9899;-2.0114,-.4829,-1.4294;-2.2578,2.0338,2.0244;-2.3545,1.4778,-2.8824;-2.6116,3.9909,.5736;-2.6553,3.7239,-1.887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595574/Gau-12762.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595574/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF450/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 iprobenfos CONF450 water 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0683 1.8387 1.5868 1.594 1.4849 1.4574 1.4559 1.5115 1.5147 1.0929 1.5114 1.5129 1.0943 1.4963 1.0913 1.0882 1.0912 1.0896 1.0902 1.0901 1.0902 1.0906 1.0911 1.0898 1.0901 1.0895 1.0911 1.0901 1.3911 1.3933 1.3898 1.0835 1.3859 1.0837 1.3872 1.0823 1.3906 1.0823 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 103.4223 103.862 108.0011 108.6965 102.3819 116.7274 116.1942 125.1528 121.5082 105.6476 112.1458 107.3178 112.1804 109.5117 109.8424 106.9278 109.1491 108.9764 112.7673 109.1659 109.7578 115.0847 102.708 108.6823 110.9602 111.6154 107.1753 111.2438 109.4911 111.5938 108.0019 108.6664 107.7136 108.7649 112.7913 111.4265 106.9371 107.8365 108.8704 111.2615 109.4799 111.7152 107.9158 108.6821 107.6465 111.8225 111.0903 109.5057 108.7108 107.6283 107.946 120.1837 120.7731 119.0394 120.5107 119.7355 119.7533 120.5242 119.7321 119.7438 120.1152 119.7412 120.1436 120.1517 119.8238 120.0244 119.6586 120.2035 120.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 69.2816 -38.9231 -165.7898 -61.0507 178.2554 64.9394 -161.4393 -49.1019 78.9616 -81.7305 169.0463 40.646 -171.7443 -49.2458 71.4695 145.1205 -92.6107 27.2449 65.5179 -175.1853 -56.028 -56.9586 62.3383 -178.5045 -179.1912 -59.8944 59.2629 -175.0975 66.4462 -56.3572 -56.386 -174.8422 62.3544 65.6584 -52.7978 -175.6012 60.103 179.2968 -61.5607 -59.87 59.3238 178.4664 177.8543 -62.9518 56.1907 61.9679 -59.6866 -178.828 -179.3468 58.9987 -60.1427 -57.4044 -179.0589 61.7997 114.8204 -65.8914 -129.1128 50.1754 -9.6455 169.6427 179.2199 -0.5206 -0.0805 -179.821 -179.1477 0.8648 0.1485 -179.8389 0.0379 179.9677 179.7784 -0.2918 -0.1739 179.7762 179.8135 -0.2363 -0.0613 179.8965 -179.9908 -0.033 0.129 -179.8288 -179.821 0.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1793.7265652390 39 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= 538 RedAO= T EigKep= 1.59D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 18 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00405 0.00503 0.00585 0.00602 0.00619 0.00648 0.01206 0.01493 0.01758 0.02024 0.02218 0.02225 0.02232 0.02242 0.02247 0.02265 0.02322 0.02369 0.03790 0.04206 0.04402 0.05184 0.05499 0.05559 0.05696 0.05740 0.05758 0.05894 0.05907 0.05933 0.05935 0.06067 0.06817 0.07972 0.08230 0.11698 0.13244 0.13855 0.14551 0.14993 0.15240 0.15816 0.15928 0.15982 0.15992 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16011 0.16026 0.16031 0.16097 0.16360 0.16749 0.17479 0.19063 0.19551 0.20060 0.21999 0.22025 0.22189 0.22980 0.23470 0.23551 0.24654 0.25511 0.26739 0.27767 0.31004 0.31135 0.31453 0.31729 0.33063 0.33654 0.34369 0.34498 0.34680 0.34686 0.34705 0.34723 0.34779 0.34803 0.34823 0.34847 0.34849 0.34860 0.34923 0.35004 0.35514 0.35594 0.35710 0.35718 0.35725 0.35913 0.36622 0.37886 0.42970 0.43008 0.47034 0.47403 0.47651 0.50885 0.51986 0.52936 0.79193 0.90643 -2.38380654e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D79 D80 D81 D82 D83 D84 3.96648 3.53656 3.01510 3.02198 2.83030 2.81207 2.80299 2.86107 2.86892 2.06224 2.86248 2.86606 2.06474 2.83765 2.06281 2.05543 2.06623 2.06538 2.06115 2.06593 2.06321 2.06545 2.06605 2.06540 2.06256 2.06269 2.06613 2.06585 2.64237 2.64559 2.63608 2.04864 2.63157 2.05048 2.63426 2.04893 2.64011 2.04903 2.04878 1.79246 1.83038 1.89897 1.90301 1.78503 2.01983 2.01416 2.18493 2.13891 1.82902 1.93562 1.84953 1.98009 1.92851 1.93405 1.85498 1.88144 1.88199 1.98808 1.92547 1.92707 2.02296 1.77486 1.87047 1.94273 1.94672 1.89526 1.92840 1.90713 1.93302 1.89496 1.90532 1.89429 1.89854 1.95228 1.92916 1.88362 1.89504 1.90383 1.92625 1.90956 1.93784 1.89398 1.90217 1.89322 1.93587 1.92427 1.91109 1.90163 1.89490 1.89537 2.09368 2.11086 2.07850 2.10314 2.08476 2.09527 2.10260 2.08598 2.09460 2.09607 2.09018 2.09692 2.09659 2.09157 2.09503 2.08944 2.09756 2.09616 1.25703 -0.64245 -2.85281 -1.07053 3.10307 1.11564 -2.64567 -0.66437 1.54018 -1.51572 2.83742 0.62919 3.11752 -1.02267 1.07742 2.43117 -1.71410 0.36656 1.14447 -3.05485 -0.96897 -0.96945 1.11441 -3.08290 3.12956 -1.06977 1.01611 -3.08036 1.12383 -1.00129 -1.02746 -3.10646 1.05161 1.15374 -0.92525 -3.05037 1.03049 3.11334 -1.08075 -1.03847 1.04438 3.13347 3.06617 -1.13416 0.95493 1.06811 -1.03984 -3.12415 3.12188 1.01394 -1.07037 -0.98362 -3.09157 1.10731 1.92474 -1.23515 -2.34172 0.78158 -0.22189 2.90140 3.11605 -0.03036 -0.00759 3.12919 -3.11695 0.02250 0.00650 -3.13723 0.00305 3.13840 -3.13370 0.00165 -0.00087 3.13901 -3.14032 -0.00044 0.00266 3.13768 -3.13266 0.00236 -0.00375 -3.13877 3.13956 0.00454 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 3.96646 3.53657 3.01511 3.02198 2.83031 2.81207 2.80299 2.86107 2.86893 2.06224 2.86248 2.86606 2.06474 2.83764 2.06280 2.05543 2.06622 2.06538 2.06115 2.06593 2.06321 2.06545 2.06605 2.06539 2.06256 2.06268 2.06612 2.06584 2.64237 2.64558 2.63607 2.04864 2.63157 2.05048 2.63426 2.04893 2.64010 2.04903 2.04878 1.79248 1.83037 1.89897 1.90302 1.78502 2.01983 2.01417 2.18488 2.13892 1.82903 1.93561 1.84954 1.98009 1.92851 1.93405 1.85495 1.88145 1.88199 1.98806 1.92547 1.92709 2.02294 1.77485 1.87046 1.94273 1.94674 1.89527 1.92840 1.90713 1.93302 1.89496 1.90532 1.89429 1.89853 1.95228 1.92916 1.88362 1.89504 1.90383 1.92625 1.90955 1.93784 1.89398 1.90217 1.89323 1.93588 1.92427 1.91108 1.90164 1.89490 1.89537 2.09369 2.11085 2.07850 2.10314 2.08476 2.09527 2.10260 2.08598 2.09460 2.09607 2.09018 2.09692 2.09659 2.09157 2.09503 2.08944 2.09756 2.09616 1.25704 -0.64242 -2.85280 -1.07048 3.10313 1.11569 -2.64571 -0.66442 1.54013 -1.51567 2.83748 0.62927 3.11756 -1.02263 1.07745 2.43155 -1.71374 0.36695 1.14448 -3.05485 -0.96897 -0.96944 1.11442 -3.08289 3.12957 -1.06976 1.01611 -3.08033 1.12386 -1.00126 -1.02743 -3.10643 1.05164 1.15377 -0.92522 -3.05034 1.03057 3.11342 -1.08067 -1.03839 1.04446 3.13356 3.06624 -1.13409 0.95500 1.06812 -1.03983 -3.12414 3.12187 1.01392 -1.07039 -0.98363 -3.09158 1.10730 1.92458 -1.23530 -2.34189 0.78142 -0.22204 2.90127 3.11606 -0.03035 -0.00759 3.12919 -3.11697 0.02250 0.00650 -3.13722 0.00305 3.13840 -3.13369 0.00166 -0.00087 3.13901 -3.14032 -0.00045 0.00267 3.13769 -3.13266 0.00236 -0.00375 -3.13878 3.13956 0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001494 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.246111e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8715 1.5955 1.5992 1.4977 1.4881 1.4833 1.514 1.5182 1.0913 1.5148 1.5167 1.0926 1.5016 1.0916 1.0877 1.0934 1.093 1.0907 1.0932 1.0918 1.093 1.0933 1.093 1.0915 1.0915 1.0933 1.0932 1.3983 1.4 1.395 1.0841 1.3926 1.0851 1.394 1.0842 1.3971 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.7005 104.8728 108.8029 109.0344 102.2749 115.7279 115.4031 125.187 122.5507 104.7953 110.9027 105.9704 113.4509 110.4956 110.8131 106.2823 107.7983 107.8299 113.9083 110.321 110.4132 115.9069 101.692 107.1699 111.3102 111.5388 108.5905 110.489 109.2706 110.7537 108.5731 109.1667 108.5351 108.7781 111.8572 110.5328 107.9234 108.5776 109.0816 110.366 109.4096 111.0298 108.5169 108.9861 108.4737 110.917 110.2528 109.4973 108.9555 108.5699 108.5969 119.959 120.9436 119.0892 120.5013 119.4481 120.05 120.4701 119.5179 120.0119 120.0959 119.7583 120.1448 120.1258 119.838 120.0361 119.7162 120.1816 120.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 72.0225 -36.8097 -163.454 -61.3368 177.7928 63.9215 -151.5854 -38.0654 88.2461 -86.8444 162.5723 36.0502 178.621 -58.5945 61.7316 139.296 -98.2107 21.0024 65.5735 -175.0301 -55.5181 -55.5455 63.8509 -176.637 179.3103 -61.2933 58.2187 -176.4915 64.3907 -57.3696 -58.8692 -177.9869 60.2527 66.1045 -53.0132 -174.7736 59.0425 178.3813 -61.9226 -59.5001 59.8387 179.5348 175.6787 -64.9826 54.7136 61.1982 -59.5783 -179.0006 178.8708 58.0943 -61.328 -56.3572 -177.1337 63.444 110.2794 -70.7688 -134.1704 44.7814 -12.7136 166.2382 178.5363 -1.7394 -0.435 179.2894 -178.5884 1.2894 0.3725 -179.7498 0.1749 179.8171 -179.5478 0.0944 -0.0499 179.8519 -179.927 -0.0252 0.1526 179.7759 -179.4882 0.1351 -0.2148 -179.8384 179.8836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474290833 PCM SMD-Coulomb. 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4.710872 2.598015 3.128307 3.787716 1.778248 0.000000 5.841290 4.452284 5.530564 3.379147 4.337216 5.579285 2.145244 6.209211 7.086856 5.163395 2.799519 1.093199 6.820736 6.434494 8.077853 7.409214 8.872771 8.579176 5.209562 2.507269 7.072203 5.483177 7.600995 7.444428 7.549267 5.636209 4.115952 5.787822 3.165523 2.599375 3.788975 1.773846 1.775623 0.000000 3.990898 3.709163 3.616521 2.840915 5.150736 3.745654 3.757001 2.705010 4.457943 4.932183 3.380151 4.757778 2.149646 1.084096 3.394048 2.153069 3.870109 3.398745 2.912698 4.457002 3.591314 2.365738 5.378197 4.900045 4.049077 5.390275 4.889914 5.757157 2.960400 4.413126 3.078884 5.320002 4.506523 5.569038 0.000000 3.355586 4.595372 4.153917 5.263570 5.779611 5.143942 6.461202 2.728560 5.020668 6.523184 6.651809 7.679691 2.152721 3.395173 1.085067 3.872100 2.151319 3.400708 5.214375 6.518089 2.628532 3.768353 5.282193 5.914153 4.164165 7.270269 6.886924 6.706775 6.786139 7.647458 5.975346 7.774710 7.832810 8.571913 4.289523 0.000000 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2.483544 2.483576 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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0.4663207 0.2854999 0.2522782 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 552 551 551 551 552 MxSgAt= 39 MxSgA2= 39. 1 8.31818910e-01 -6.58416694e-01 2.61198308e+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 35 36 37 38 39 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000062755 -0.001988453 0.013211241 -0.007815251 0.002135158 -0.000015166 -0.001200363 0.001364677 0.004554861 -0.000318650 0.006491526 -0.004671694 0.011791566 -0.003105765 0.003617165 0.003137193 0.004257169 -0.010707276 0.000633449 -0.011577474 -0.000090615 -0.006878354 -0.002850325 -0.002474626 -0.002178134 0.004238039 -0.000355023 0.004525052 -0.001778759 -0.001635518 -0.004171012 -0.001322408 -0.000942490 0.004484738 -0.001314769 -0.001079132 -0.001332449 -0.001569062 0.000655923 0.000332819 -0.004424866 -0.002825980 -0.000407353 0.001461952 0.004663851 0.000007931 -0.000871753 -0.004529977 -0.000514689 0.004273652 0.001990526 -0.000701749 0.003873159 -0.002982178 -0.001400617 -0.001421846 0.001446329 0.000084914 0.002045945 0.000589739 0.000177492 0.000605081 0.001419570 0.001477403 0.000013488 -0.000635784 0.001163032 -0.000492130 0.001788329 0.000894877 0.000062459 -0.002229724 -0.001401573 -0.001254693 0.000887984 0.000015767 0.001113834 -0.002036073 -0.001077041 -0.001705453 0.001062426 -0.000154271 0.000772297 0.001960142 0.000850409 0.001618631 -0.001264735 0.000819987 -0.002142437 0.000204405 -0.000497124 0.001423712 0.000909177 0.000321055 0.001737319 0.001092285 -0.001061724 0.001394093 -0.001370934 -0.000431187 -0.002305578 0.000213444 0.000798617 -0.000878949 0.000181141 0.000107804 -0.000245617 0.001022591 0.000082328 -0.000172036 -0.001426927 -0.000114175 0.001372858 0.000638396 -0.000113476 0.001167327 -0.000835672 0.013211241 0.003110655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.65840688660 -1473.65841132182 -0.000004435216 -1473.65841133571 -0.000000013888 -1473.65841136499 -0.000000029285 -1473.65841136683 -0.000000001834 -1473.65841136698 -0.000000000157 -1473.65841136714 -0.000000000155 -1473.65841136714 -0.000000000001 -1473.65841136713 0.000000000011 -1473.65841137 9 1.469345973218e+03 -7.036935915809e+03 2.310758092947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT125305S 2022-12-14T19:59:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.011999 -0.016601 -0.009288 -0.156881 -0.212789 0.181459 0.036680 -0.837177 -0.628404 -0.598871 -0.503349 -0.524786 1.424523 -0.281302 -0.915492 -0.339125 -0.213220 -0.208956 0.188398 0.216674 0.241634 0.250703 0.168682 0.173520 0.179534 0.170782 0.186256 0.182830 0.170401 0.170842 0.165574 0.168943 0.168114 0.169143 0.171500 0.160850 0.163601 0.162062 0.161539 -0.00000 -88.86142 -77.19408 -19.15786 -19.15555 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17607 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15730 -10.15566 -7.94815 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47918 -0.46635 -0.46136 -0.45979 -0.45290 -0.44084 -0.42586 -0.42353 -0.41507 -0.41322 -0.40533 -0.39880 -0.39175 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35604 -0.34843 -0.34536 -0.34109 -0.33855 -0.32923 -0.31289 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06514 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09468 0.09588 0.09925 0.10280 0.10540 0.10937 0.11182 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13823 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18604 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20746 0.21153 0.21470 0.21879 0.22309 0.22473 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26197 0.26277 0.26515 0.26924 0.27254 0.27606 0.28064 0.28794 0.29127 0.29445 0.29603 0.29864 0.30218 0.30720 0.31078 0.31258 0.32413 0.32744 0.32872 0.33438 0.33712 0.33870 0.34257 0.34771 0.35027 0.35332 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40024 0.41255 0.41561 0.42761 0.43714 0.44883 0.45132 0.46785 0.47072 0.48575 0.49283 0.50234 0.51289 0.52089 0.52624 0.52995 0.54060 0.54864 0.55363 0.56145 0.56532 0.56745 0.57170 0.58197 0.58304 0.58865 0.59200 0.60363 0.60395 0.61653 0.62308 0.62870 0.63477 0.64033 0.64720 0.65779 0.66214 0.66756 0.67477 0.68015 0.68891 0.69349 0.69983 0.70174 0.70905 0.71150 0.71902 0.71968 0.72378 0.72796 0.73339 0.73802 0.73889 0.75027 0.75529 0.75643 0.76204 0.76551 0.76963 0.77954 0.78622 0.79459 0.79779 0.81914 0.82634 0.83186 0.83295 0.84357 0.85444 0.85888 0.86938 0.88691 0.89427 0.90200 0.90869 0.91847 0.92671 0.92935 0.93613 0.95025 0.96103 0.96559 0.98919 0.99167 1.00208 1.00949 1.02351 1.02559 1.04012 1.04419 1.05444 1.05991 1.06984 1.08780 1.09991 1.11478 1.12565 1.12652 1.13742 1.14958 1.15249 1.17007 1.18104 1.19296 1.20419 1.22172 1.23919 1.24740 1.26584 1.27807 1.28123 1.31252 1.33633 1.33995 1.37163 1.38523 1.43160 1.43815 1.45759 1.46524 1.47689 1.47779 1.47985 1.48586 1.49295 1.50847 1.51485 1.52032 1.52874 1.53604 1.54195 1.55215 1.56055 1.56223 1.56985 1.57953 1.58847 1.59328 1.60172 1.60818 1.61724 1.62267 1.62952 1.63368 1.64433 1.65185 1.65433 1.66323 1.66792 1.67710 1.68145 1.68806 1.69339 1.70533 1.72675 1.73352 1.73643 1.75874 1.76189 1.76832 1.77698 1.78292 1.78894 1.80114 1.80958 1.81116 1.82419 1.82859 1.84786 1.85348 1.86084 1.87012 1.88018 1.89214 1.90696 1.91606 1.93375 1.93639 1.94844 1.94957 1.96114 1.96626 1.97472 1.97829 2.00466 2.00819 2.01746 2.02580 2.04557 2.06201 2.07420 2.07967 2.09014 2.09822 2.10650 2.10774 2.13342 2.15412 2.17908 2.19083 2.20587 2.22438 2.24587 2.27166 2.29133 2.30993 2.33103 2.33279 2.36099 2.36999 2.38102 2.39149 2.39823 2.40652 2.42646 2.43964 2.47405 2.48910 2.50021 2.51461 2.52651 2.52821 2.53446 2.53551 2.54756 2.55947 2.57042 2.58937 2.59037 2.60086 2.61122 2.61537 2.62839 2.63964 2.64209 2.65981 2.68004 2.68924 2.69821 2.70949 2.71541 2.72661 2.72802 2.73371 2.74624 2.75464 2.77104 2.78226 2.79685 2.81320 2.82437 2.82960 2.83594 2.84455 2.85185 2.86851 2.87866 2.88783 2.89239 2.89411 2.90934 2.91651 2.91962 2.92962 2.94154 2.95426 2.95696 2.97272 2.98483 2.99580 3.01766 3.02274 3.04874 3.06979 3.08735 3.10736 3.11873 3.14317 3.16244 3.18483 3.18901 3.21844 3.25413 3.30085 3.37473 3.40566 3.41681 3.43311 3.47012 3.53340 3.55585 3.58330 3.63869 3.70955 3.78693 3.79706 3.79872 3.80617 3.81822 3.85004 3.85905 3.86396 3.86437 3.95086 3.96484 3.99935 4.04103 4.14270 4.15289 4.16576 4.18763 4.29482 4.30676 4.31203 4.84780 5.07741 5.09512 5.13809 5.16715 5.18991 5.22866 5.28818 5.47583 5.52182 7.31665 7.96863 14.00127 14.04374 14.12976 17.36013 17.48114 17.50028 23.64612 23.81239 23.82014 23.87730 23.97129 23.97798 23.98068 23.98538 23.99250 23.99853 24.07776 24.09985 24.19505 49.92583 49.94471 49.96433 163.43447 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005415 -0.012600 -0.015681 -0.151961 -0.254521 0.132079 0.017933 -0.830334 -0.645072 -0.518740 -0.548499 -0.474554 1.432407 -0.250343 -0.968548 -0.302266 -0.190228 -0.239346 0.199653 0.217872 0.240767 0.249437 0.167825 0.177087 0.181997 0.173350 0.180683 0.180198 0.172101 0.172608 0.169029 0.170960 0.169204 0.170792 0.177021 0.163462 0.163870 0.164142 0.163631 -0.00000 9.46223642e-01 -3.32861227e-01 2.93169878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4051 -0.8460 7.4516 7.8757 -120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735 0.4984 10.3384 -10.8367 6.7226 -16.9910 4.3735 -0.3312 13.6831 33.5114 -5.8593 0.0406 33.4643 16.3441 2.8698 4.4194 15.6171 -3621.6871 -1868.6201 -1324.7557 149.9538 -180.1141 -3.3842 17.2152 -60.4147 11.4998 -972.2166 -880.1298 -545.5430 41.4619 -29.9204 30.0490 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6584114 1.944E-9 2.473E-6 -8.117382,10.9416236,-2.8242416,2.6463201,-12.2898524,1.535603 C01 [X(C13H21O3P1S1)] -1.8121711 -0.349898 -2.4888955 -0.000001203 0.000000530 0.000000104 0.000003099 -0.000004125 -0.000009025 -0.000000548 0.000003607 0.000000534 -0.000004616 -0.000000484 0.000006801 0.000003032 0.000000529 -0.000000507 -0.000005098 -0.000004597 0.000004752 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4017,-.55,2.3498;1.1253,-.5748,.9098;1.1248,.8941,.287;.6517,-1.4693,-.3283;2.4038,-1.0045,1.561;1.5488,1.2388,-1.0971;.8494,-2.9386,-.3733;-1.9532,-.5172,1.3037;1.3314,2.733,-1.2073;2.9863,.8176,-1.344;-.4188,-3.5199,-.9634;2.0929,-3.2141,-1.1967;-2.1123,.6739,.4034;-2.0049,.5211,-.9824;-2.3901,1.9415,.9288;-2.1809,1.6142,-1.831;-2.5648,3.0338,.083;-2.4627,2.8723,-1.301;.8683,.7036,-1.7616;.9861,-3.2893,.6524;-2.7343,-.5458,2.0657;-1.9819,-1.4486,.7426;2.0047,3.2685,-.5325;1.5381,3.0531,-2.2317;.3002,2.9925,-.9644;3.2811,1.1422,-2.3455;3.1067,-.2664,-1.2931;3.6534,1.2858,-.6158;-.5968,-3.1101,-1.9613;-.3165,-4.6049,-1.0469;-1.2811,-3.3016,-.3309;2.9725,-2.7578,-.7388;1.9727,-2.8168,-2.2082;2.2551,-4.2931,-1.2629;-1.7785,-.4555,-1.3949;-2.471,2.0688,2.0034;-2.0919,1.4826,-2.9035;-2.7819,4.0105,.5009;-2.5961,3.7235,-1.9591; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization iprobenfos CONF450 water EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4017,-.55,2.3498;1.1253,-.5748,.9098;1.1248,.8941,.287;.6517,-1.4693,-.3283;2.4038,-1.0045,1.561;1.5488,1.2388,-1.0971;.8494,-2.9386,-.3733;-1.9532,-.5172,1.3037;1.3314,2.733,-1.2073;2.9863,.8176,-1.344;-.4188,-3.5199,-.9634;2.0929,-3.2141,-1.1967;-2.1123,.6739,.4034;-2.0049,.5211,-.9824;-2.3901,1.9415,.9288;-2.1809,1.6142,-1.831;-2.5648,3.0338,.083;-2.4627,2.8723,-1.301;.8683,.7036,-1.7616;.9861,-3.2893,.6524;-2.7343,-.5458,2.0657;-1.9819,-1.4486,.7426;2.0047,3.2685,-.5325;1.5381,3.0531,-2.2317;.3002,2.9925,-.9644;3.2811,1.1422,-2.3455;3.1067,-.2664,-1.2931;3.6534,1.2858,-.6158;-.5968,-3.1101,-1.9613;-.3165,-4.6049,-1.0469;-1.2811,-3.3016,-.3309;2.9725,-2.7578,-.7388;1.9727,-2.8168,-2.2082;2.2551,-4.2931,-1.2629;-1.7785,-.4555,-1.3949;-2.471,2.0688,2.0034;-2.0919,1.4826,-2.9035;-2.7819,4.0105,.5009;-2.5961,3.7235,-1.9591; Optimization iprobenfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF450/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8715 1.5955 1.5992 1.4977 1.4881 1.4833 1.514 1.5182 1.0913 1.5148 1.5167 1.0926 1.5016 1.0916 1.0877 1.0934 1.093 1.0907 1.0932 1.0918 1.093 1.0933 1.093 1.0915 1.0915 1.0933 1.0932 1.3983 1.4 1.395 1.0841 1.3926 1.0851 1.394 1.0842 1.3971 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.7005 104.8728 108.8029 109.0344 102.2749 115.7279 115.4031 125.187 122.5507 104.7953 110.9027 105.9704 113.4509 110.4956 110.8131 106.2823 107.7983 107.8299 113.9083 110.321 110.4132 115.9069 101.692 107.1699 111.3102 111.5388 108.5905 110.489 109.2706 110.7537 108.5731 109.1667 108.5351 108.7781 111.8572 110.5328 107.9234 108.5776 109.0816 110.366 109.4096 111.0298 108.5169 108.9861 108.4737 110.917 110.2528 109.4973 108.9555 108.5699 108.5969 119.959 120.9436 119.0892 120.5013 119.4481 120.05 120.4701 119.5179 120.0119 120.0959 119.7583 120.1448 120.1258 119.838 120.0361 119.7162 120.1816 120.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 72.0225 -36.8097 -163.454 -61.3368 177.7928 63.9215 -151.5854 -38.0654 88.2461 -86.8444 162.5723 36.0502 178.621 -58.5945 61.7316 139.296 -98.2107 21.0024 65.5735 -175.0301 -55.5181 -55.5455 63.8509 -176.637 179.3103 -61.2933 58.2187 -176.4915 64.3907 -57.3696 -58.8692 -177.9869 60.2527 66.1045 -53.0132 -174.7736 59.0425 178.3813 -61.9226 -59.5001 59.8387 179.5348 175.6787 -64.9826 54.7136 61.1982 -59.5783 -179.0006 178.8708 58.0943 -61.328 -56.3572 -177.1337 63.444 110.2794 -70.7688 -134.1704 44.7814 -12.7136 166.2382 178.5363 -1.7394 -0.435 179.2894 -178.5884 1.2894 0.3725 -179.7498 0.1749 179.8171 -179.5478 0.0944 -0.0499 179.8519 -179.927 -0.0252 0.1526 179.7759 -179.4882 0.1351 -0.2148 -179.8384 179.8836 0.26 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00250 0.00258 0.00302 0.00331 0.00345 0.00409 0.00465 0.00622 0.01213 0.01586 0.01709 0.01755 0.01827 0.02064 0.02330 0.02473 0.02631 0.02889 0.02900 0.03570 0.03648 0.04001 0.04293 0.04317 0.04338 0.04385 0.04411 0.04455 0.04544 0.04548 0.05024 0.05751 0.05870 0.06296 0.06911 0.06967 0.08843 0.10708 0.11087 0.11358 0.11549 0.11848 0.12036 0.12074 0.12126 0.12241 0.12279 0.12371 0.12496 0.12572 0.12601 0.12783 0.13121 0.13506 0.13647 0.14476 0.14539 0.14637 0.14686 0.15581 0.15880 0.16440 0.17539 0.18398 0.18546 0.18870 0.19289 0.19364 0.19892 0.20009 0.20569 0.22602 0.24979 0.25914 0.26865 0.28471 0.29351 0.29675 0.31189 0.31772 0.31909 0.33401 0.33408 0.33534 0.33547 0.33634 0.33671 0.33793 0.33821 0.33883 0.33995 0.34197 0.34347 0.34389 0.34632 0.34645 0.35153 0.35400 0.35589 0.35635 0.35760 0.35866 0.36427 0.39787 0.40771 0.41281 0.45961 0.46103 0.50130 0.55408 0.84696 Angle between quadratic step and forces= 71.69 degrees. 1 2 0.00038348 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D79 D80 D81 D82 D83 D84 3.96648 3.53656 3.01510 3.02198 2.83030 2.81207 2.80299 2.86107 2.86892 2.06224 2.86248 2.86606 2.06474 2.83765 2.06281 2.05543 2.06623 2.06538 2.06115 2.06593 2.06321 2.06545 2.06605 2.06540 2.06256 2.06269 2.06613 2.06585 2.64237 2.64559 2.63608 2.04864 2.63157 2.05048 2.63426 2.04893 2.64011 2.04903 2.04878 1.79246 1.83038 1.89897 1.90301 1.78503 2.01983 2.01416 2.18493 2.13891 1.82902 1.93562 1.84953 1.98009 1.92851 1.93405 1.85498 1.88144 1.88199 1.98808 1.92547 1.92707 2.02296 1.77486 1.87047 1.94273 1.94672 1.89526 1.92840 1.90713 1.93302 1.89496 1.90532 1.89429 1.89854 1.95228 1.92916 1.88362 1.89504 1.90383 1.92625 1.90956 1.93784 1.89398 1.90217 1.89322 1.93587 1.92427 1.91109 1.90163 1.89490 1.89537 2.09368 2.11086 2.07850 2.10314 2.08476 2.09527 2.10260 2.08598 2.09460 2.09607 2.09018 2.09692 2.09659 2.09157 2.09503 2.08944 2.09756 2.09616 1.25703 -0.64245 -2.85281 -1.07053 3.10307 1.11564 -2.64567 -0.66437 1.54018 -1.51572 2.83742 0.62919 3.11752 -1.02267 1.07742 2.43117 -1.71410 0.36656 1.14447 -3.05485 -0.96897 -0.96945 1.11441 -3.08290 3.12956 -1.06977 1.01611 -3.08036 1.12383 -1.00129 -1.02746 -3.10646 1.05161 1.15374 -0.92525 -3.05037 1.03049 3.11334 -1.08075 -1.03847 1.04438 3.13347 3.06617 -1.13416 0.95493 1.06811 -1.03984 -3.12415 3.12188 1.01394 -1.07037 -0.98362 -3.09157 1.10731 1.92474 -1.23515 -2.34172 0.78158 -0.22189 2.90140 3.11605 -0.03036 -0.00759 3.12919 -3.11695 0.02250 0.00650 -3.13723 0.00305 3.13840 -3.13370 0.00165 -0.00087 3.13901 -3.14032 -0.00044 0.00266 3.13768 -3.13266 0.00236 -0.00375 -3.13877 3.13956 0.00454 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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1.11441 -3.08291 3.12958 -1.06975 1.01613 -3.08032 1.12387 -1.00125 -1.02741 -3.10641 1.05165 1.15377 -0.92523 -3.05035 1.03068 3.11354 -1.08056 -1.03830 1.04455 3.13364 3.06633 -1.13400 0.95509 1.06816 -1.03981 -3.12410 3.12190 1.01393 -1.07036 -0.98361 -3.09158 1.10731 1.92462 -1.23525 -2.34185 0.78145 -0.22196 2.90134 3.11607 -0.03036 -0.00758 3.12918 -3.11698 0.02250 0.00648 -3.13722 0.00304 3.13840 -3.13369 0.00167 -0.00086 3.13901 -3.14033 -0.00046 0.00266 3.13769 -3.13267 0.00236 -0.00375 -3.13878 3.13957 0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002101 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.168884e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2096725993 39 39 39 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 -0.0479328516 PCM SMD-Coulomb. 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6.751308 5.120397 6.311958 5.886027 6.171945 4.171810 2.937393 4.710872 2.598015 3.128307 3.787716 1.778248 0.000000 5.841290 4.452284 5.530564 3.379147 4.337216 5.579285 2.145244 6.209211 7.086856 5.163395 2.799519 1.093199 6.820736 6.434494 8.077853 7.409214 8.872771 8.579176 5.209562 2.507269 7.072203 5.483177 7.600995 7.444428 7.549267 5.636209 4.115952 5.787822 3.165523 2.599375 3.788975 1.773846 1.775623 0.000000 3.990898 3.709163 3.616521 2.840915 5.150736 3.745654 3.757001 2.705010 4.457943 4.932183 3.380151 4.757778 2.149646 1.084096 3.394048 2.153069 3.870109 3.398745 2.912698 4.457002 3.591314 2.365738 5.378197 4.900045 4.049077 5.390275 4.889914 5.757157 2.960400 4.413126 3.078884 5.320002 4.506523 5.569038 0.000000 3.355586 4.595372 4.153917 5.263570 5.779611 5.143942 6.461202 2.728560 5.020668 6.523184 6.651809 7.679691 2.152721 3.395173 1.085067 3.872100 2.151319 3.400708 5.214375 6.518089 2.628532 3.768353 5.282193 5.914153 4.164165 7.270269 6.886924 6.706775 6.786139 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8.682812 7.330230 8.631694 7.982027 9.396047 4.295500 4.295933 2.483544 2.483576 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2556,-1.6707,-1.7693;-1.1569,.0618,-1.0001;.024,1.1306,-.9062;-1.5163,-.1839,.5386;-2.3103,.4426,-1.8764;.091,2.2507,.0712;-2.7914,-.8065,.9708;.7706,-2.2761,-.3261;1.4042,2.9437,-.2244;-1.1164,3.1609,-.0645;-2.4416,-1.7472,2.1054;-3.7406,.3081,1.367;1.8426,-1.3409,.1547;1.7138,-.7103,1.3961;2.9884,-1.1033,-.6138;2.7169,.1368,1.8673;3.9899,-.2568,-.1453;3.8576,.3645,1.0991;.1177,1.7865,1.0585;-3.1941,-1.3669,.1237;1.1983,-3.196,-.7292;.0796,-2.5358,.4727;1.3818,3.3983,-1.2185;1.5709,3.7312,.5149;2.2341,2.2378,-.1721;-1.0014,4.0029,.6233;-2.0448,2.645,.1883;-1.1901,3.5507,-1.0829;-1.9682,-1.1974,2.9232;-3.3541,-2.2148,2.4839;-1.7645,-2.5337,1.7674;-3.9435,.9665,.5203;-3.3121,.8986,2.1813;-4.6861,-.1218,1.7081;.8237,-.8811,1.9908;3.0936,-1.5857,-1.58;2.6033,.6219,2.8303;4.8742,-.0819,-.7479;4.6364,1.0255,1.4624; 0.4663207 0.2854999 0.2522782 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841136716 -1473.65841137 1 1.469345973134e+03 -7.036935916789e+03 2.310758094010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 1.95D+02 6.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 2.26D+01 8.34D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 1.85D-01 3.27D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 6.66D-04 2.26D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.42D-06 1.12D-04. 94 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 2.62D-09 4.20D-06. 25 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 3.76D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 4.83D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 707 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.445 15.757 278.037 0.807 23.059 290.393 314.465 17.166 283.156 -0.531 28.949 306.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74173.200S 2022-12-14T20:51:19.000 -88.86142 -77.19408 -19.15786 -19.15555 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17607 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15730 -10.15566 -7.94815 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47918 -0.46635 -0.46136 -0.45979 -0.45290 -0.44084 -0.42586 -0.42353 -0.41507 -0.41322 -0.40533 -0.39880 -0.39175 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35604 -0.34843 -0.34536 -0.34109 -0.33855 -0.32923 -0.31289 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06514 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09468 0.09588 0.09925 0.10280 0.10540 0.10937 0.11182 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13823 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18604 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20746 0.21153 0.21470 0.21879 0.22309 0.22473 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26197 0.26277 0.26515 0.26924 0.27254 0.27606 0.28064 0.28794 0.29127 0.29445 0.29603 0.29864 0.30218 0.30720 0.31078 0.31258 0.32413 0.32744 0.32872 0.33438 0.33712 0.33870 0.34257 0.34771 0.35027 0.35332 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40024 0.41255 0.41561 0.42761 0.43714 0.44883 0.45132 0.46785 0.47072 0.48575 0.49283 0.50234 0.51289 0.52089 0.52624 0.52995 0.54060 0.54864 0.55363 0.56145 0.56532 0.56745 0.57170 0.58197 0.58304 0.58865 0.59200 0.60363 0.60395 0.61653 0.62308 0.62870 0.63477 0.64033 0.64720 0.65779 0.66214 0.66756 0.67477 0.68015 0.68891 0.69349 0.69983 0.70174 0.70905 0.71150 0.71902 0.71968 0.72378 0.72796 0.73339 0.73802 0.73889 0.75027 0.75529 0.75643 0.76204 0.76551 0.76963 0.77954 0.78622 0.79459 0.79779 0.81914 0.82634 0.83186 0.83295 0.84357 0.85444 0.85888 0.86938 0.88691 0.89427 0.90200 0.90869 0.91847 0.92671 0.92935 0.93613 0.95025 0.96103 0.96559 0.98919 0.99167 1.00208 1.00949 1.02351 1.02559 1.04012 1.04419 1.05444 1.05991 1.06984 1.08780 1.09991 1.11478 1.12565 1.12652 1.13742 1.14958 1.15249 1.17007 1.18104 1.19296 1.20419 1.22172 1.23919 1.24740 1.26584 1.27807 1.28123 1.31252 1.33633 1.33995 1.37163 1.38523 1.43160 1.43815 1.45759 1.46524 1.47689 1.47779 1.47985 1.48586 1.49295 1.50847 1.51485 1.52032 1.52874 1.53604 1.54195 1.55215 1.56055 1.56223 1.56985 1.57953 1.58847 1.59328 1.60172 1.60818 1.61724 1.62267 1.62952 1.63368 1.64433 1.65185 1.65433 1.66323 1.66792 1.67710 1.68145 1.68806 1.69339 1.70533 1.72675 1.73352 1.73643 1.75874 1.76189 1.76832 1.77698 1.78292 1.78894 1.80114 1.80958 1.81116 1.82419 1.82859 1.84786 1.85348 1.86084 1.87012 1.88018 1.89214 1.90696 1.91606 1.93375 1.93639 1.94844 1.94957 1.96114 1.96626 1.97472 1.97829 2.00466 2.00819 2.01746 2.02580 2.04557 2.06201 2.07420 2.07967 2.09014 2.09822 2.10650 2.10774 2.13342 2.15412 2.17908 2.19083 2.20587 2.22438 2.24587 2.27166 2.29133 2.30993 2.33103 2.33279 2.36099 2.36999 2.38102 2.39149 2.39823 2.40652 2.42646 2.43964 2.47405 2.48910 2.50021 2.51461 2.52651 2.52821 2.53446 2.53551 2.54756 2.55947 2.57042 2.58937 2.59037 2.60086 2.61122 2.61537 2.62839 2.63964 2.64209 2.65981 2.68004 2.68924 2.69821 2.70949 2.71541 2.72661 2.72802 2.73371 2.74624 2.75464 2.77104 2.78226 2.79685 2.81320 2.82437 2.82960 2.83594 2.84455 2.85185 2.86851 2.87866 2.88783 2.89239 2.89411 2.90934 2.91651 2.91962 2.92962 2.94154 2.95426 2.95696 2.97272 2.98483 2.99580 3.01766 3.02274 3.04874 3.06979 3.08735 3.10736 3.11873 3.14317 3.16244 3.18483 3.18901 3.21844 3.25413 3.30085 3.37473 3.40566 3.41681 3.43311 3.47012 3.53340 3.55585 3.58330 3.63869 3.70955 3.78693 3.79706 3.79872 3.80617 3.81822 3.85004 3.85905 3.86396 3.86437 3.95086 3.96484 3.99935 4.04103 4.14270 4.15289 4.16576 4.18763 4.29482 4.30676 4.31203 4.84780 5.07741 5.09512 5.13809 5.16715 5.18991 5.22866 5.28818 5.47583 5.52182 7.31665 7.96863 14.00127 14.04374 14.12976 17.36013 17.48114 17.50028 23.64612 23.81239 23.82014 23.87730 23.97129 23.97798 23.98068 23.98538 23.99250 23.99853 24.07776 24.09985 24.19505 49.92583 49.94471 49.96433 163.43447 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005415 -0.012600 -0.015681 -0.151961 -0.254521 0.132079 0.017933 -0.830334 -0.645072 -0.518740 -0.548499 -0.474554 1.432407 -0.250343 -0.968548 -0.302266 -0.190228 -0.239346 0.199653 0.217872 0.240767 0.249437 0.167825 0.177087 0.181997 0.173350 0.180683 0.180198 0.172101 0.172608 0.169029 0.170960 0.169204 0.170792 0.177021 0.163462 0.163870 0.164142 0.163631 -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 17 18 S P O O O C C C C C C C C C C C C C -0.005415 -0.012600 -0.015681 -0.151961 -0.254521 0.331731 0.235805 -0.340130 -0.118163 0.015491 -0.034760 0.036402 1.432407 -0.073322 -0.805086 -0.138395 -0.026086 -0.075715 -0.00000 9.46223714e-01 -3.32861068e-01 2.93169869e+00 3.14444526e+02 1.57567376e+01 2.78036916e+02 8.06731732e-01 2.30591723e+01 2.90393179e+02 -10.4922 -3.5730 -0.0014 0.0006 0.0015 6.2502 28.0403 36.5695 46.2916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6712 36.2114 46.2377 54.0906 58.1407 69.7629 91.6144 94.0902 114.7860 132.2845 150.4448 210.3421 223.4396 237.4940 239.3782 265.3346 272.6782 301.4612 313.6805 319.8760 341.7114 349.1853 395.7601 403.1250 414.3572 424.2332 462.7483 472.1518 475.4989 498.0396 566.6036 582.9815 630.8694 648.9003 707.7601 709.0983 753.6130 775.9814 822.3544 857.5073 887.0164 892.0112 899.6613 923.0113 938.1508 945.4227 950.0891 950.6286 954.3791 964.7159 993.5834 1011.2517 1014.9072 1047.5931 1100.1298 1107.3400 1111.5293 1158.3448 1159.7321 1173.0439 1176.5518 1185.4343 1193.7274 1196.0537 1199.5497 1226.1932 1283.6759 1337.9745 1357.5370 1358.7832 1362.4920 1366.4210 1378.5539 1403.7054 1407.9636 1411.1320 1413.0422 1462.7296 1466.7053 1468.1381 1468.9391 1471.9237 1475.1833 1479.8556 1480.9513 1487.1551 1490.4789 1521.0839 1619.3873 1638.1088 3032.1848 3033.7045 3037.0161 3037.8864 3064.0267 3078.0035 3079.8098 3100.6143 3101.0291 3108.6003 3109.0932 3113.5721 3115.5436 3116.0391 3126.6565 3148.8145 3163.6782 3169.0815 3177.2828 3184.5104 3192.9310 3.7802 2.9748 3.7542 3.4056 3.8569 4.2336 4.4709 3.5903 4.7786 5.2165 5.4738 4.4286 4.6889 1.0701 1.0306 1.4349 1.2111 2.0970 4.8815 4.9894 3.5001 2.2955 3.0816 3.4866 2.8350 3.4824 3.1589 3.7014 3.1826 4.2088 7.3228 6.7080 6.1087 4.6938 1.7916 3.7119 3.8767 2.0291 4.3954 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4017,-.55,2.3498;1.1253,-.5748,.9098;1.1248,.8941,.287;.6517,-1.4693,-.3283;2.4038,-1.0045,1.561;1.5488,1.2388,-1.0971;.8494,-2.9386,-.3733;-1.9532,-.5172,1.3037;1.3314,2.733,-1.2073;2.9863,.8176,-1.344;-.4188,-3.5199,-.9634;2.0929,-3.2141,-1.1967;-2.1123,.6739,.4034;-2.0049,.5211,-.9824;-2.3901,1.9415,.9288;-2.1809,1.6142,-1.831;-2.5648,3.0338,.083;-2.4627,2.8723,-1.301;.8683,.7036,-1.7616;.9861,-3.2893,.6524;-2.7343,-.5458,2.0657;-1.9819,-1.4486,.7426;2.0047,3.2685,-.5325;1.5381,3.0531,-2.2317;.3002,2.9925,-.9644;3.2811,1.1422,-2.3455;3.1067,-.2664,-1.2931;3.6534,1.2858,-.6158;-.5968,-3.1101,-1.9613;-.3165,-4.6049,-1.0469;-1.2811,-3.3016,-.3309;2.9725,-2.7578,-.7388;1.9727,-2.8168,-2.2082;2.2551,-4.2931,-1.2629;-1.7785,-.4555,-1.3949;-2.471,2.0688,2.0034;-2.0919,1.4826,-2.9035;-2.7819,4.0105,.5009;-2.5961,3.7235,-1.9591; Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF450 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iprobenfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2096725993 39 39 39 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 -0.0479328516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098970 0.000000 2.944580 1.595524 0.000000 3.021053 1.599166 2.487558 0.000000 2.949479 1.497732 2.619847 2.618295 0.000000 4.345708 2.737961 1.488084 2.954549 3.581749 0.000000 3.832195 2.703693 3.898915 1.483281 3.146174 4.296941 0.000000 1.871469 3.104082 3.535440 3.217929 4.391663 4.594704 4.065686 0.000000 5.141456 3.932778 2.378507 4.346715 4.773121 1.514011 5.752873 5.259054 0.000000 5.195446 3.237583 2.476143 3.422248 3.478247 1.518168 4.429182 5.761122 2.535058 0.000000 4.449475 3.816647 4.840443 2.398854 4.546101 5.151182 1.514761 4.063283 6.497873 5.527544 0.000000 5.088969 3.512722 4.473881 2.423969 3.547329 4.487067 1.516652 5.467706 5.995674 4.132059 2.541035 0.000000 2.865817 3.506867 3.246680 3.573274 4.955063 3.996783 4.735553 1.501622 4.323565 5.391662 4.724879 5.946496 0.000000 3.849776 3.818292 3.397806 3.383258 5.313418 3.627192 4.526299 2.511406 4.009189 5.013015 4.341185 5.548802 1.398284 0.000000 3.490049 4.323208 3.723342 4.739815 5.662139 4.484749 6.000425 2.525222 4.363346 5.944284 6.106837 7.155059 1.399984 2.412174 0.000000 5.032694 4.820209 3.991444 4.448444 6.275504 3.819635 5.659951 3.797532 3.738523 5.250829 5.496949 6.479139 2.425101 1.394953 2.787033 0.000000 4.760386 5.227090 4.269967 5.549056 6.571077 4.640661 6.894512 3.804513 4.115189 6.145074 6.975048 7.897288 2.424128 2.786038 1.392564 2.413681 0.000000 5.411881 5.444650 4.393745 5.430880 6.848602 4.336094 6.752577 4.305051 3.797745 5.823665 6.719531 7.603171 2.803680 2.416462 2.417440 1.393990 1.397088 0.000000 4.481995 2.972745 2.073385 2.612053 4.039195 1.091290 3.897930 4.341422 2.154100 2.161738 4.486934 4.143320 3.684098 2.982595 4.403211 3.183003 4.540730 4.001372 0.000000 3.508669 2.730219 4.201652 2.094370 2.838276 4.886857 1.092614 4.092424 6.312431 4.985308 2.153564 2.156386 5.036834 5.112517 6.231887 6.343596 7.274263 7.326380 4.667482 0.000000 2.349883 4.029063 4.486598 4.248397 5.183178 5.615414 4.951480 1.091590 6.163825 6.797801 4.835528 6.408196 2.153563 3.310744 2.756339 4.489517 4.095551 4.805407 5.402642 4.833812 0.000000 2.426373 3.231980 3.917519 2.843025 4.483393 4.803337 3.388426 1.087688 5.680287 5.845695 3.105496 4.845795 2.153416 2.618385 3.419633 4.005456 4.568026 4.803955 4.362011 3.493590 1.769652 0.000000 5.355325 4.198246 2.661547 4.931453 4.775017 2.155606 6.315769 5.776559 1.093400 2.762115 7.220985 6.517135 4.955600 4.881340 4.817768 4.684239 4.616692 4.550300 3.062815 6.741466 6.614981 6.306347 0.000000 6.142871 4.816775 3.343024 4.986000 5.621175 2.139862 6.310976 6.118456 1.092954 2.807601 6.974441 6.376210 5.092132 4.530395 5.162892 4.007737 4.710779 4.111601 2.487860 6.989212 7.047905 6.442203 1.775203 0.000000 4.901647 4.113362 2.578654 4.520578 5.174862 2.156899 5.985765 4.747680 1.090716 3.477028 6.552015 6.464476 3.614819 3.379540 3.453498 2.967525 3.050643 2.785858 2.489431 6.522758 5.559611 5.276850 1.779966 1.772601 0.000000 6.202530 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5.839120 3.359428 5.211876 6.134336 2.142294 4.991302 7.522384 6.356075 1.092961 2.786044 5.761442 5.397276 7.145507 6.539669 8.042439 7.783262 5.485899 2.512979 5.657770 3.992261 8.224560 7.967922 7.622826 6.903400 5.531872 7.116628 1.774508 0.000000 3.940814 3.842493 4.875791 2.663220 4.736419 5.404614 2.161568 3.297873 6.633952 6.016993 1.091461 3.484423 4.127287 3.944758 5.505097 5.217697 6.477331 6.360351 4.765371 2.471230 3.930580 2.253207 7.348688 7.207119 6.520509 6.679695 5.421343 6.743474 1.778501 1.772528 0.000000 5.079211 3.300811 4.219320 2.686073 2.947267 4.257709 2.161880 5.783933 5.749980 3.626284 3.483118 1.091529 6.239916 5.965268 7.322659 6.845717 8.054740 7.845710 4.177943 2.482671 6.732414 5.334226 6.107052 6.168679 6.344951 4.229228 2.555890 4.102420 3.789244 3.784670 4.307509 0.000000 5.617079 3.932793 4.551497 2.663677 4.204421 4.226371 2.154918 5.747576 5.675764 3.870799 2.786308 1.093347 5.974409 5.335333 7.177525 6.085091 7.750359 7.270636 3.716561 3.062681 6.751308 5.120397 6.311958 5.886027 6.171945 4.171810 2.937393 4.710872 2.598015 3.128307 3.787716 1.778248 0.000000 5.841290 4.452284 5.530564 3.379147 4.337216 5.579285 2.145244 6.209211 7.086856 5.163395 2.799519 1.093199 6.820736 6.434494 8.077853 7.409214 8.872771 8.579176 5.209562 2.507269 7.072203 5.483177 7.600995 7.444428 7.549267 5.636209 4.115952 5.787822 3.165523 2.599375 3.788975 1.773846 1.775623 0.000000 3.990898 3.709163 3.616521 2.840915 5.150736 3.745654 3.757001 2.705010 4.457943 4.932183 3.380151 4.757778 2.149646 1.084096 3.394048 2.153069 3.870109 3.398745 2.912698 4.457002 3.591314 2.365738 5.378197 4.900045 4.049077 5.390275 4.889914 5.757157 2.960400 4.413126 3.078884 5.320002 4.506523 5.569038 0.000000 3.355586 4.595372 4.153917 5.263570 5.779611 5.143942 6.461202 2.728560 5.020668 6.523184 6.651809 7.679691 2.152721 3.395173 1.085067 3.872100 2.151319 3.400708 5.214375 6.518089 2.628532 3.768353 5.282193 5.914153 4.164165 7.270269 6.886924 6.706775 6.786139 7.647458 5.975346 7.774710 7.832810 8.571913 4.289523 0.000000 5.880962 5.396762 4.568683 4.782491 6.806527 4.071488 5.882202 4.660448 4.019895 5.353729 5.620371 6.518012 3.404414 2.150093 3.871256 1.084248 3.398367 2.153334 3.267068 6.700011 5.405572 4.679596 5.059023 4.011855 3.429561 5.412581 5.716472 6.187184 4.921007 6.607310 5.492201 6.950893 5.957321 7.412616 2.475982 4.956319 0.000000 5.466469 6.038100 5.001975 6.519547 7.291470 5.384290 7.889260 4.672449 4.633404 6.846181 8.027165 8.879166 3.404480 3.870335 2.148838 3.397211 1.084301 2.155013 5.420174 8.216335 4.817746 5.522689 4.952768 5.200569 3.561239 7.286185 7.495692 7.077004 7.844729 9.093869 7.510669 8.969912 8.749731 9.870769 4.954401 2.474786 4.296066 0.000000 6.453309 6.368329 5.186115 6.338181 7.729455 4.908887 7.666186 5.389207 4.119643 6.323478 7.628873 8.408238 3.887847 3.399857 3.399749 2.153658 2.155594 1.084169 4.600138 8.296536 5.868982 5.867494 4.838392 4.197137 3.148371 6.430730 6.991804 6.841334 7.120121 8.682812 7.330230 8.631694 7.982027 9.396047 4.295500 4.295933 2.483544 2.483576 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2556,-1.6707,-1.7693;-1.1569,.0618,-1.0001;.024,1.1306,-.9062;-1.5163,-.1839,.5386;-2.3103,.4426,-1.8764;.091,2.2507,.0712;-2.7914,-.8065,.9708;.7706,-2.2761,-.3261;1.4042,2.9437,-.2244;-1.1164,3.1609,-.0645;-2.4416,-1.7472,2.1054;-3.7406,.3081,1.367;1.8426,-1.3409,.1547;1.7138,-.7103,1.3961;2.9884,-1.1033,-.6138;2.7169,.1368,1.8673;3.9899,-.2568,-.1453;3.8576,.3645,1.0991;.1177,1.7865,1.0585;-3.1941,-1.3669,.1237;1.1983,-3.196,-.7292;.0796,-2.5358,.4727;1.3818,3.3983,-1.2185;1.5709,3.7312,.5149;2.2341,2.2378,-.1721;-1.0014,4.0029,.6233;-2.0448,2.645,.1883;-1.1901,3.5507,-1.0829;-1.9682,-1.1974,2.9232;-3.3541,-2.2148,2.4839;-1.7645,-2.5337,1.7674;-3.9435,.9665,.5203;-3.3121,.8986,2.1813;-4.6861,-.1218,1.7081;.8237,-.8811,1.9908;3.0936,-1.5857,-1.58;2.6033,.6219,2.8303;4.8742,-.0819,-.7479;4.6364,1.0255,1.4624; 0.4663207 0.2854999 0.2522782 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841136718 -1473.65841137 1 1.469345973490e+03 -7.036935917517e+03 2.310758094383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT1115.800S 2022-12-14T20:52:11.000 -88.86142 -77.19408 -19.15786 -19.15555 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17607 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15730 -10.15566 -7.94815 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47918 -0.46635 -0.46136 -0.45979 -0.45290 -0.44084 -0.42586 -0.42353 -0.41507 -0.41322 -0.40533 -0.39880 -0.39175 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35604 -0.34843 -0.34536 -0.34109 -0.33855 -0.32923 -0.31289 -0.30959 -0.30612 -0.26642 -0.25960 -0.24988 -0.03200 -0.01802 -0.00643 0.00717 0.01016 0.01758 0.02082 0.02779 0.03460 0.03503 0.03911 0.04347 0.04480 0.05096 0.05544 0.05792 0.06108 0.06514 0.06773 0.06886 0.07143 0.07532 0.08173 0.08460 0.08656 0.09468 0.09588 0.09925 0.10280 0.10540 0.10937 0.11182 0.11451 0.12019 0.12248 0.12431 0.12962 0.13247 0.13567 0.13823 0.14171 0.14725 0.14925 0.15028 0.15394 0.15642 0.16296 0.16510 0.16675 0.17123 0.17199 0.17506 0.17955 0.18274 0.18604 0.18934 0.19248 0.20065 0.20144 0.20250 0.20401 0.20746 0.21153 0.21470 0.21879 0.22309 0.22473 0.22847 0.23150 0.23295 0.23787 0.24188 0.24396 0.24632 0.24728 0.25034 0.25438 0.25818 0.26197 0.26277 0.26515 0.26924 0.27254 0.27606 0.28064 0.28794 0.29127 0.29445 0.29603 0.29864 0.30218 0.30720 0.31078 0.31258 0.32413 0.32744 0.32872 0.33438 0.33712 0.33870 0.34257 0.34771 0.35027 0.35332 0.36305 0.37070 0.37564 0.37869 0.38571 0.39106 0.39858 0.40024 0.41255 0.41561 0.42761 0.43714 0.44883 0.45132 0.46785 0.47072 0.48575 0.49283 0.50234 0.51289 0.52089 0.52624 0.52995 0.54060 0.54864 0.55363 0.56145 0.56532 0.56745 0.57170 0.58197 0.58304 0.58865 0.59200 0.60363 0.60395 0.61653 0.62308 0.62870 0.63477 0.64033 0.64720 0.65779 0.66214 0.66756 0.67477 0.68015 0.68891 0.69349 0.69983 0.70174 0.70905 0.71150 0.71902 0.71968 0.72378 0.72796 0.73339 0.73802 0.73889 0.75027 0.75529 0.75643 0.76204 0.76551 0.76963 0.77954 0.78622 0.79459 0.79779 0.81914 0.82634 0.83186 0.83295 0.84357 0.85444 0.85888 0.86938 0.88691 0.89427 0.90200 0.90869 0.91847 0.92671 0.92935 0.93613 0.95025 0.96103 0.96559 0.98919 0.99167 1.00208 1.00949 1.02351 1.02559 1.04012 1.04419 1.05444 1.05991 1.06984 1.08780 1.09991 1.11478 1.12565 1.12652 1.13742 1.14958 1.15249 1.17007 1.18104 1.19296 1.20419 1.22172 1.23919 1.24740 1.26584 1.27807 1.28123 1.31252 1.33633 1.33995 1.37163 1.38523 1.43160 1.43815 1.45759 1.46524 1.47689 1.47779 1.47985 1.48586 1.49295 1.50847 1.51485 1.52032 1.52874 1.53604 1.54195 1.55215 1.56055 1.56223 1.56985 1.57953 1.58847 1.59328 1.60172 1.60818 1.61724 1.62267 1.62952 1.63368 1.64433 1.65185 1.65433 1.66323 1.66792 1.67710 1.68145 1.68806 1.69339 1.70533 1.72675 1.73352 1.73643 1.75874 1.76189 1.76832 1.77698 1.78292 1.78894 1.80114 1.80958 1.81116 1.82419 1.82859 1.84786 1.85348 1.86084 1.87012 1.88018 1.89214 1.90696 1.91606 1.93375 1.93639 1.94844 1.94957 1.96114 1.96626 1.97472 1.97829 2.00466 2.00819 2.01746 2.02580 2.04557 2.06201 2.07420 2.07967 2.09014 2.09822 2.10650 2.10774 2.13342 2.15412 2.17908 2.19083 2.20587 2.22438 2.24587 2.27166 2.29133 2.30993 2.33103 2.33279 2.36099 2.36999 2.38102 2.39149 2.39823 2.40652 2.42646 2.43964 2.47405 2.48910 2.50021 2.51461 2.52651 2.52821 2.53446 2.53551 2.54756 2.55947 2.57042 2.58937 2.59037 2.60086 2.61122 2.61537 2.62839 2.63964 2.64209 2.65981 2.68004 2.68924 2.69821 2.70949 2.71541 2.72661 2.72802 2.73371 2.74624 2.75464 2.77104 2.78226 2.79685 2.81320 2.82437 2.82960 2.83594 2.84455 2.85185 2.86851 2.87866 2.88783 2.89239 2.89411 2.90934 2.91651 2.91962 2.92962 2.94154 2.95426 2.95696 2.97272 2.98483 2.99580 3.01766 3.02274 3.04874 3.06979 3.08735 3.10736 3.11873 3.14317 3.16244 3.18483 3.18901 3.21844 3.25413 3.30085 3.37473 3.40566 3.41681 3.43311 3.47012 3.53340 3.55585 3.58330 3.63869 3.70955 3.78693 3.79706 3.79872 3.80617 3.81822 3.85004 3.85905 3.86396 3.86437 3.95086 3.96484 3.99935 4.04103 4.14270 4.15289 4.16576 4.18763 4.29482 4.30676 4.31203 4.84780 5.07741 5.09512 5.13809 5.16715 5.18991 5.22866 5.28818 5.47583 5.52182 7.31665 7.96863 14.00127 14.04374 14.12976 17.36013 17.48114 17.50028 23.64612 23.81239 23.82014 23.87730 23.97129 23.97798 23.98068 23.98538 23.99250 23.99853 24.07776 24.09985 24.19505 49.92583 49.94471 49.96433 163.43447 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005415 -0.012600 -0.015681 -0.151961 -0.254521 0.132079 0.017933 -0.830334 -0.645072 -0.518740 -0.548499 -0.474554 1.432407 -0.250343 -0.968548 -0.302266 -0.190228 -0.239346 0.199653 0.217872 0.240767 0.249437 0.167825 0.177087 0.181997 0.173350 0.180683 0.180198 0.172101 0.172608 0.169029 0.170960 0.169204 0.170792 0.177021 0.163462 0.163870 0.164142 0.163631 -0.00000 2.4051 -0.8460 7.4516 7.8757 -120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735 0.4984 10.3384 -10.8367 6.7226 -16.9910 4.3735 -0.3312 13.6831 33.5114 -5.8593 0.0406 33.4643 16.3441 2.8698 4.4194 15.6171 -3621.6871 -1868.6201 -1324.7557 149.9538 -180.1141 -3.3842 17.2152 -60.4147 11.4998 -972.2166 -880.1298 -545.5430 41.4619 -29.9204 30.0490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584114 RMSD=2.912e-09 Dipole=-1.8121711,-0.349898,-2.4888955 Quadrupole=-8.117382,10.9416235,-2.8242415,2.6463201,-12.2898531,1.5356031 PG=C01 [X(C13H21O3P1S1)] 0 -0.4016738785 -0.5500302325 2.3497796151 0 1.1252828121 -0.5748492845 0.9098271788 0 1.1247737254 0.8940954425 0.2870116317 0 0.6516556537 -1.4692620478 -0.3283302044 0 2.4037957377 -1.0045133281 1.5609770229 0 1.548767634 1.2387842106 -1.0971175267 0 0.8493861797 -2.938615898 -0.3733109088 0 -1.9531645791 -0.5172495927 1.3037401933 0 1.331351087 2.7330486407 -1.2072679771 0 2.9862934893 0.8175870154 -1.3439931336 0 -0.4188234947 -3.5199323432 -0.9634089328 0 2.092922596 -3.2140517537 -1.1967099375 0 -2.1123405834 0.673917032 0.4033774403 0 -2.004863949 0.5211072492 -0.9823701828 0 -2.3900992714 1.9414676784 0.9288480277 0 -2.1808628617 1.6141677471 -1.8309791305 0 -2.5647578301 3.0337990852 0.0829508706 0 -2.4626818957 2.8723104517 -1.3010128088 0 0.868342801 0.7036491055 -1.7616216828 0 0.986090292 -3.2893399127 0.6524129969 0 -2.734316254 -0.5458052569 2.0656824083 0 -1.981854976 -1.4485989348 0.7426430674 0 2.0047067865 3.2685442081 -0.5324647339 0 1.5381293574 3.0530973681 -2.231650832 0 0.3001546852 2.9925150708 -0.9644247288 0 3.2810635717 1.1421544162 -2.3454664335 0 3.1067170522 -0.2663582159 -1.2930582478 0 3.653417436 1.2858267573 -0.6157604626 0 -0.5968243779 -3.1101337977 -1.961258708 0 -0.3164747304 -4.6048815754 -1.046921025 0 -1.2810707602 -3.3015571684 -0.3308507456 0 2.9724635761 -2.7578116297 -0.7387936837 0 1.9727382493 -2.8168162249 -2.2082272869 0 2.2550827063 -4.2931278867 -1.2629107443 0 -1.7784748436 -0.4555283918 -1.3949174347 0 -2.4709543402 2.0687573338 2.0033853136 0 -2.0918963345 1.4825986376 -2.9035316014 0 -2.7819078375 4.0104808763 0.5008595858 0 -2.5961415162 3.7235220775 -1.95907851 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4017,-.55,2.3498;1.1253,-.5748,.9098;1.1248,.8941,.287;.6517,-1.4693,-.3283;2.4038,-1.0045,1.561;1.5488,1.2388,-1.0971;.8494,-2.9386,-.3733;-1.9532,-.5172,1.3037;1.3314,2.733,-1.2073;2.9863,.8176,-1.344;-.4188,-3.5199,-.9634;2.0929,-3.2141,-1.1967;-2.1123,.6739,.4034;-2.0049,.5211,-.9824;-2.3901,1.9415,.9288;-2.1809,1.6142,-1.831;-2.5648,3.0338,.083;-2.4627,2.8723,-1.301;.8683,.7036,-1.7616;.9861,-3.2893,.6524;-2.7343,-.5458,2.0657;-1.9819,-1.4486,.7426;2.0047,3.2685,-.5325;1.5381,3.0531,-2.2317;.3002,2.9925,-.9644;3.2811,1.1422,-2.3455;3.1067,-.2664,-1.2931;3.6534,1.2858,-.6158;-.5968,-3.1101,-1.9613;-.3165,-4.6049,-1.0469;-1.2811,-3.3016,-.3309;2.9725,-2.7578,-.7388;1.9727,-2.8168,-2.2082;2.2551,-4.2931,-1.2629;-1.7785,-.4555,-1.3949;-2.471,2.0688,2.0034;-2.0919,1.4826,-2.9035;-2.7819,4.0105,.5009;-2.5961,3.7235,-1.9591; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF450 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 iprobenfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1783.2096725993 39 39 39 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 -0.0479328516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098970 0.000000 2.944580 1.595524 0.000000 3.021053 1.599166 2.487558 0.000000 2.949479 1.497732 2.619847 2.618295 0.000000 4.345708 2.737961 1.488084 2.954549 3.581749 0.000000 3.832195 2.703693 3.898915 1.483281 3.146174 4.296941 0.000000 1.871469 3.104082 3.535440 3.217929 4.391663 4.594704 4.065686 0.000000 5.141456 3.932778 2.378507 4.346715 4.773121 1.514011 5.752873 5.259054 0.000000 5.195446 3.237583 2.476143 3.422248 3.478247 1.518168 4.429182 5.761122 2.535058 0.000000 4.449475 3.816647 4.840443 2.398854 4.546101 5.151182 1.514761 4.063283 6.497873 5.527544 0.000000 5.088969 3.512722 4.473881 2.423969 3.547329 4.487067 1.516652 5.467706 5.995674 4.132059 2.541035 0.000000 2.865817 3.506867 3.246680 3.573274 4.955063 3.996783 4.735553 1.501622 4.323565 5.391662 4.724879 5.946496 0.000000 3.849776 3.818292 3.397806 3.383258 5.313418 3.627192 4.526299 2.511406 4.009189 5.013015 4.341185 5.548802 1.398284 0.000000 3.490049 4.323208 3.723342 4.739815 5.662139 4.484749 6.000425 2.525222 4.363346 5.944284 6.106837 7.155059 1.399984 2.412174 0.000000 5.032694 4.820209 3.991444 4.448444 6.275504 3.819635 5.659951 3.797532 3.738523 5.250829 5.496949 6.479139 2.425101 1.394953 2.787033 0.000000 4.760386 5.227090 4.269967 5.549056 6.571077 4.640661 6.894512 3.804513 4.115189 6.145074 6.975048 7.897288 2.424128 2.786038 1.392564 2.413681 0.000000 5.411881 5.444650 4.393745 5.430880 6.848602 4.336094 6.752577 4.305051 3.797745 5.823665 6.719531 7.603171 2.803680 2.416462 2.417440 1.393990 1.397088 0.000000 4.481995 2.972745 2.073385 2.612053 4.039195 1.091290 3.897930 4.341422 2.154100 2.161738 4.486934 4.143320 3.684098 2.982595 4.403211 3.183003 4.540730 4.001372 0.000000 3.508669 2.730219 4.201652 2.094370 2.838276 4.886857 1.092614 4.092424 6.312431 4.985308 2.153564 2.156386 5.036834 5.112517 6.231887 6.343596 7.274263 7.326380 4.667482 0.000000 2.349883 4.029063 4.486598 4.248397 5.183178 5.615414 4.951480 1.091590 6.163825 6.797801 4.835528 6.408196 2.153563 3.310744 2.756339 4.489517 4.095551 4.805407 5.402642 4.833812 0.000000 2.426373 3.231980 3.917519 2.843025 4.483393 4.803337 3.388426 1.087688 5.680287 5.845695 3.105496 4.845795 2.153416 2.618385 3.419633 4.005456 4.568026 4.803955 4.362011 3.493590 1.769652 0.000000 5.355325 4.198246 2.661547 4.931453 4.775017 2.155606 6.315769 5.776559 1.093400 2.762115 7.220985 6.517135 4.955600 4.881340 4.817768 4.684239 4.616692 4.550300 3.062815 6.741466 6.614981 6.306347 0.000000 6.142871 4.816775 3.343024 4.986000 5.621175 2.139862 6.310976 6.118456 1.092954 2.807601 6.974441 6.376210 5.092132 4.530395 5.162892 4.007737 4.710779 4.111601 2.487860 6.989212 7.047905 6.442203 1.775203 0.000000 4.901647 4.113362 2.578654 4.520578 5.174862 2.156899 5.985765 4.747680 1.090716 3.477028 6.552015 6.464476 3.614819 3.379540 3.453498 2.967525 3.050643 2.785858 2.489431 6.522758 5.559611 5.276850 1.779966 1.772601 0.000000 6.202530 4.265258 3.411900 4.219256 4.542916 2.137419 5.143456 6.592987 2.761851 1.093244 6.110180 4.659169 6.071589 5.494066 6.597130 5.506372 6.606751 6.088919 2.520790 5.821712 7.648022 6.629233 3.072067 2.588914 3.770534 0.000000 5.065525 2.978918 2.787718 2.899139 3.030592 2.175098 3.616965 5.692865 3.486506 1.091803 4.808726 3.118647 5.567816 5.181205 6.326638 5.637751 6.704481 6.392926 2.484107 4.173767 6.743656 5.606723 3.780009 3.789487 4.313357 1.766881 0.000000 5.348697 3.490129 2.713391 4.084569 3.397852 2.159507 5.076149 6.194298 2.799344 1.092989 6.308671 4.798078 5.887023 5.721481 6.272143 5.968533 6.496869 6.355562 3.067339 5.445645 7.165763 6.409262 2.579991 3.195120 3.778720 1.775154 1.779576 0.000000 5.017695 4.199578 4.904332 2.630136 5.083651 4.925789 2.154651 4.384396 6.199124 5.352265 1.093308 2.798227 4.712466 4.015807 6.089929 4.984494 6.767530 6.301348 4.090417 3.060884 5.230765 3.462671 7.035407 6.528136 6.248246 5.767806 4.716966 6.260942 0.000000 5.290241 4.706239 5.839120 3.359428 5.211876 6.134336 2.142294 4.991302 7.522384 6.356075 1.092961 2.786044 5.761442 5.397276 7.145507 6.539669 8.042439 7.783262 5.485899 2.512979 5.657770 3.992261 8.224560 7.967922 7.622826 6.903400 5.531872 7.116628 1.774508 0.000000 3.940814 3.842493 4.875791 2.663220 4.736419 5.404614 2.161568 3.297873 6.633952 6.016993 1.091461 3.484423 4.127287 3.944758 5.505097 5.217697 6.477331 6.360351 4.765371 2.471230 3.930580 2.253207 7.348688 7.207119 6.520509 6.679695 5.421343 6.743474 1.778501 1.772528 0.000000 5.079211 3.300811 4.219320 2.686073 2.947267 4.257709 2.161880 5.783933 5.749980 3.626284 3.483118 1.091529 6.239916 5.965268 7.322659 6.845717 8.054740 7.845710 4.177943 2.482671 6.732414 5.334226 6.107052 6.168679 6.344951 4.229228 2.555890 4.102420 3.789244 3.784670 4.307509 0.000000 5.617079 3.932793 4.551497 2.663677 4.204421 4.226371 2.154918 5.747576 5.675764 3.870799 2.786308 1.093347 5.974409 5.335333 7.177525 6.085091 7.750359 7.270636 3.716561 3.062681 6.751308 5.120397 6.311958 5.886027 6.171945 4.171810 2.937393 4.710872 2.598015 3.128307 3.787716 1.778248 0.000000 5.841290 4.452284 5.530564 3.379147 4.337216 5.579285 2.145244 6.209211 7.086856 5.163395 2.799519 1.093199 6.820736 6.434494 8.077853 7.409214 8.872771 8.579176 5.209562 2.507269 7.072203 5.483177 7.600995 7.444428 7.549267 5.636209 4.115952 5.787822 3.165523 2.599375 3.788975 1.773846 1.775623 0.000000 3.990898 3.709163 3.616521 2.840915 5.150736 3.745654 3.757001 2.705010 4.457943 4.932183 3.380151 4.757778 2.149646 1.084096 3.394048 2.153069 3.870109 3.398745 2.912698 4.457002 3.591314 2.365738 5.378197 4.900045 4.049077 5.390275 4.889914 5.757157 2.960400 4.413126 3.078884 5.320002 4.506523 5.569038 0.000000 3.355586 4.595372 4.153917 5.263570 5.779611 5.143942 6.461202 2.728560 5.020668 6.523184 6.651809 7.679691 2.152721 3.395173 1.085067 3.872100 2.151319 3.400708 5.214375 6.518089 2.628532 3.768353 5.282193 5.914153 4.164165 7.270269 6.886924 6.706775 6.786139 7.647458 5.975346 7.774710 7.832810 8.571913 4.289523 0.000000 5.880962 5.396762 4.568683 4.782491 6.806527 4.071488 5.882202 4.660448 4.019895 5.353729 5.620371 6.518012 3.404414 2.150093 3.871256 1.084248 3.398367 2.153334 3.267068 6.700011 5.405572 4.679596 5.059023 4.011855 3.429561 5.412581 5.716472 6.187184 4.921007 6.607310 5.492201 6.950893 5.957321 7.412616 2.475982 4.956319 0.000000 5.466469 6.038100 5.001975 6.519547 7.291470 5.384290 7.889260 4.672449 4.633404 6.846181 8.027165 8.879166 3.404480 3.870335 2.148838 3.397211 1.084301 2.155013 5.420174 8.216335 4.817746 5.522689 4.952768 5.200569 3.561239 7.286185 7.495692 7.077004 7.844729 9.093869 7.510669 8.969912 8.749731 9.870769 4.954401 2.474786 4.296066 0.000000 6.453309 6.368329 5.186115 6.338181 7.729455 4.908887 7.666186 5.389207 4.119643 6.323478 7.628873 8.408238 3.887847 3.399857 3.399749 2.153658 2.155594 1.084169 4.600138 8.296536 5.868982 5.867494 4.838392 4.197137 3.148371 6.430730 6.991804 6.841334 7.120121 8.682812 7.330230 8.631694 7.982027 9.396047 4.295500 4.295933 2.483544 2.483576 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2556,-1.6707,-1.7693;-1.1569,.0618,-1.0001;.024,1.1306,-.9062;-1.5163,-.1839,.5386;-2.3103,.4426,-1.8764;.091,2.2507,.0712;-2.7914,-.8065,.9708;.7706,-2.2761,-.3261;1.4042,2.9437,-.2244;-1.1164,3.1609,-.0645;-2.4416,-1.7472,2.1054;-3.7406,.3081,1.367;1.8426,-1.3409,.1547;1.7138,-.7103,1.3961;2.9884,-1.1033,-.6138;2.7169,.1368,1.8673;3.9899,-.2568,-.1453;3.8576,.3645,1.0991;.1177,1.7865,1.0585;-3.1941,-1.3669,.1237;1.1983,-3.196,-.7292;.0796,-2.5358,.4727;1.3818,3.3983,-1.2185;1.5709,3.7312,.5149;2.2341,2.2378,-.1721;-1.0014,4.0029,.6233;-2.0448,2.645,.1883;-1.1901,3.5507,-1.0829;-1.9682,-1.1974,2.9232;-3.3541,-2.2148,2.4839;-1.7645,-2.5337,1.7674;-3.9435,.9665,.5203;-3.3121,.8986,2.1813;-4.6861,-.1218,1.7081;.8237,-.8811,1.9908;3.0936,-1.5857,-1.58;2.6033,.6219,2.8303;4.8742,-.0819,-.7479;4.6364,1.0255,1.4624; 0.4663207 0.2854999 0.2522782 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= 538 RedAO= T EigKep= 1.56D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 554 554 554 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65841136718 -1473.65841137 1 1.469345973490e+03 -7.036935917517e+03 2.310758094383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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 5.1384 241.29 0.0014 0.000 75 79 0.10074 76 78 0.52206 77 79 -0.44350 -1473.46957695 2 Singlet-A 5.2259 237.25 0.0591 0.000 75 78 0.36013 77 78 0.55368 77 79 0.10877 77 80 -0.12166 3 Singlet-A 5.6107 220.98 0.1498 0.000 75 78 0.48098 75 80 -0.13402 76 78 0.14979 76 79 -0.23724 77 78 -0.37068 77 80 -0.10720 4 Singlet-A 5.7413 215.95 0.0051 0.000 75 78 0.23972 75 80 0.27449 76 78 0.10850 76 80 0.13154 77 80 0.54782 5 Singlet-A 5.9209 209.40 0.1012 0.000 75 79 0.47454 76 78 0.22201 76 79 0.21994 77 79 0.38894 6 Singlet-A 6.0869 203.69 0.0090 0.000 75 78 0.10754 75 79 0.14536 75 80 0.37877 76 80 0.38321 77 80 -0.35007 77 82 0.12410 7 Singlet-A 6.2196 199.34 0.0848 0.000 75 78 0.14988 75 79 0.10490 75 80 -0.28874 76 78 -0.19646 76 79 0.29320 76 80 0.35415 76 81 0.13987 77 79 -0.16133 77 81 0.17273 77 82 -0.18518 8 Singlet-A 6.2579 198.12 0.1289 0.000 75 79 -0.32531 75 80 0.17926 75 81 0.10286 76 78 0.13723 76 79 0.21238 77 80 -0.16161 77 81 0.47447 9 Singlet-A 6.3433 195.46 0.1305 0.000 75 78 0.14935 75 79 0.16193 76 78 -0.20710 76 79 0.18062 76 80 -0.32836 76 81 0.11169 77 79 -0.20234 77 82 0.39236 77 83 0.10530 10 Singlet-A 6.3515 195.21 0.0376 0.000 75 79 -0.13851 75 80 -0.27533 76 78 0.11964 76 80 0.26373 76 82 -0.12446 77 79 0.13507 77 82 0.49676 PT30578.800S 2022-12-14T21:13:37.000 -88.86142 -77.19408 -19.15786 -19.15555 -19.10198 -10.23940 -10.23774 -10.21182 -10.18926 -10.17607 -10.17556 -10.17542 -10.17499 -10.17462 -10.15805 -10.15796 -10.15730 -10.15566 -7.94815 -6.67520 -5.91179 -5.90819 -5.90218 -4.83783 -4.83682 -4.83569 -1.08794 -1.03718 -0.98442 -0.86645 -0.81033 -0.79431 -0.78641 -0.75018 -0.74511 -0.69461 -0.69225 -0.67267 -0.63113 -0.61049 -0.60683 -0.58640 -0.55675 -0.52773 -0.51621 -0.48724 -0.47918 -0.46635 -0.46136 -0.45979 -0.45290 -0.44084 -0.42586 -0.42353 -0.41507 -0.41322 -0.40533 -0.39880 -0.39175 -0.39103 -0.38935 -0.37945 -0.37336 -0.36819 -0.36373 -0.35604 -0.34843 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0.41561 0.42761 0.43714 0.44883 0.45132 0.46785 0.47072 0.48575 0.49283 0.50234 0.51289 0.52089 0.52624 0.52995 0.54060 0.54864 0.55363 0.56145 0.56532 0.56745 0.57170 0.58197 0.58304 0.58865 0.59200 0.60363 0.60395 0.61653 0.62308 0.62870 0.63477 0.64033 0.64720 0.65779 0.66214 0.66756 0.67477 0.68015 0.68891 0.69349 0.69983 0.70174 0.70905 0.71150 0.71902 0.71968 0.72378 0.72796 0.73339 0.73802 0.73889 0.75027 0.75529 0.75643 0.76204 0.76551 0.76963 0.77954 0.78622 0.79459 0.79779 0.81914 0.82634 0.83186 0.83295 0.84357 0.85444 0.85888 0.86938 0.88691 0.89427 0.90200 0.90869 0.91847 0.92671 0.92935 0.93613 0.95025 0.96103 0.96559 0.98919 0.99167 1.00208 1.00949 1.02351 1.02559 1.04012 1.04419 1.05444 1.05991 1.06984 1.08780 1.09991 1.11478 1.12565 1.12652 1.13742 1.14958 1.15249 1.17007 1.18104 1.19296 1.20419 1.22172 1.23919 1.24740 1.26584 1.27807 1.28123 1.31252 1.33633 1.33995 1.37163 1.38523 1.43160 1.43815 1.45759 1.46524 1.47689 1.47779 1.47985 1.48586 1.49295 1.50847 1.51485 1.52032 1.52874 1.53604 1.54195 1.55215 1.56055 1.56223 1.56985 1.57953 1.58847 1.59328 1.60172 1.60818 1.61724 1.62267 1.62952 1.63368 1.64433 1.65185 1.65433 1.66323 1.66792 1.67710 1.68145 1.68806 1.69339 1.70533 1.72675 1.73352 1.73643 1.75874 1.76189 1.76832 1.77698 1.78292 1.78894 1.80114 1.80958 1.81116 1.82419 1.82859 1.84786 1.85348 1.86084 1.87012 1.88018 1.89214 1.90696 1.91606 1.93375 1.93639 1.94844 1.94957 1.96114 1.96626 1.97472 1.97829 2.00466 2.00819 2.01746 2.02580 2.04557 2.06201 2.07420 2.07967 2.09014 2.09822 2.10650 2.10774 2.13342 2.15412 2.17908 2.19083 2.20587 2.22438 2.24587 2.27166 2.29133 2.30993 2.33103 2.33279 2.36099 2.36999 2.38102 2.39149 2.39823 2.40652 2.42646 2.43964 2.47405 2.48910 2.50021 2.51461 2.52651 2.52821 2.53446 2.53551 2.54756 2.55947 2.57042 2.58937 2.59037 2.60086 2.61122 2.61537 2.62839 2.63964 2.64209 2.65981 2.68004 2.68924 2.69821 2.70949 2.71541 2.72661 2.72802 2.73371 2.74624 2.75464 2.77104 2.78226 2.79685 2.81320 2.82437 2.82960 2.83594 2.84455 2.85185 2.86851 2.87866 2.88783 2.89239 2.89411 2.90934 2.91651 2.91962 2.92962 2.94154 2.95426 2.95696 2.97272 2.98483 2.99580 3.01766 3.02274 3.04874 3.06979 3.08735 3.10736 3.11873 3.14317 3.16244 3.18483 3.18901 3.21844 3.25413 3.30085 3.37473 3.40566 3.41681 3.43311 3.47012 3.53340 3.55585 3.58330 3.63869 3.70955 3.78693 3.79706 3.79872 3.80617 3.81822 3.85004 3.85905 3.86396 3.86437 3.95086 3.96484 3.99935 4.04103 4.14270 4.15289 4.16576 4.18763 4.29482 4.30676 4.31203 4.84780 5.07741 5.09512 5.13809 5.16715 5.18991 5.22866 5.28818 5.47583 5.52182 7.31665 7.96863 14.00127 14.04374 14.12976 17.36013 17.48114 17.50028 23.64612 23.81239 23.82014 23.87730 23.97129 23.97798 23.98068 23.98538 23.99250 23.99853 24.07776 24.09985 24.19505 49.92583 49.94471 49.96433 163.43447 189.16355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.005415 -0.012600 -0.015681 -0.151961 -0.254521 0.132079 0.017933 -0.830334 -0.645072 -0.518740 -0.548499 -0.474554 1.432407 -0.250343 -0.968548 -0.302266 -0.190228 -0.239346 0.199653 0.217872 0.240767 0.249437 0.167825 0.177087 0.181997 0.173350 0.180683 0.180198 0.172101 0.172608 0.169029 0.170960 0.169204 0.170792 0.177021 0.163462 0.163870 0.164142 0.163631 -0.00000 2.4051 -0.8460 7.4516 7.8757 -120.8919 -111.0519 -132.2270 6.7226 -16.9910 4.3735 0.4984 10.3384 -10.8367 6.7226 -16.9910 4.3735 -0.3312 13.6831 33.5114 -5.8593 0.0406 33.4643 16.3441 2.8698 4.4194 15.6171 -3621.6871 -1868.6201 -1324.7557 149.9538 -180.1141 -3.3842 17.2152 -60.4147 11.4998 -972.2166 -880.1298 -545.5430 41.4619 -29.9204 30.0490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584114 RMSD=2.843e-09 PG=C01 [X(C13H21O3P1S1)] 0 -0.4016738785 -0.5500302325 2.3497796151 0 1.1252828121 -0.5748492845 0.9098271788 0 1.1247737254 0.8940954425 0.2870116317 0 0.6516556537 -1.4692620478 -0.3283302044 0 2.4037957377 -1.0045133281 1.5609770229 0 1.548767634 1.2387842106 -1.0971175267 0 0.8493861797 -2.938615898 -0.3733109088 0 -1.9531645791 -0.5172495927 1.3037401933 0 1.331351087 2.7330486407 -1.2072679771 0 2.9862934893 0.8175870154 -1.3439931336 0 -0.4188234947 -3.5199323432 -0.9634089328 0 2.092922596 -3.2140517537 -1.1967099375 0 -2.1123405834 0.673917032 0.4033774403 0 -2.004863949 0.5211072492 -0.9823701828 0 -2.3900992714 1.9414676784 0.9288480277 0 -2.1808628617 1.6141677471 -1.8309791305 0 -2.5647578301 3.0337990852 0.0829508706 0 -2.4626818957 2.8723104517 -1.3010128088 0 0.868342801 0.7036491055 -1.7616216828 0 0.986090292 -3.2893399127 0.6524129969 0 -2.734316254 -0.5458052569 2.0656824083 0 -1.981854976 -1.4485989348 0.7426430674 0 2.0047067865 3.2685442081 -0.5324647339 0 1.5381293574 3.0530973681 -2.231650832 0 0.3001546852 2.9925150708 -0.9644247288 0 3.2810635717 1.1421544162 -2.3454664335 0 3.1067170522 -0.2663582159 -1.2930582478 0 3.653417436 1.2858267573 -0.6157604626 0 -0.5968243779 -3.1101337977 -1.961258708 0 -0.3164747304 -4.6048815754 -1.046921025 0 -1.2810707602 -3.3015571684 -0.3308507456 0 2.9724635761 -2.7578116297 -0.7387936837 0 1.9727382493 -2.8168162249 -2.2082272869 0 2.2550827063 -4.2931278867 -1.2629107443 0 -1.7784748436 -0.4555283918 -1.3949174347 0 -2.4709543402 2.0687573338 2.0033853136 0 -2.0918963345 1.4825986376 -2.9035316014 0 -2.7819078375 4.0104808763 0.5008595858 0 -2.5961415162 3.7235220775 -1.95907851 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4017,-.55,2.3498;1.1253,-.5748,.9098;1.1248,.8941,.287;.6517,-1.4693,-.3283;2.4038,-1.0045,1.561;1.5488,1.2388,-1.0971;.8494,-2.9386,-.3733;-1.9532,-.5172,1.3037;1.3314,2.733,-1.2073;2.9863,.8176,-1.344;-.4188,-3.5199,-.9634;2.0929,-3.2141,-1.1967;-2.1123,.6739,.4034;-2.0049,.5211,-.9824;-2.3901,1.9415,.9288;-2.1809,1.6142,-1.831;-2.5648,3.0338,.083;-2.4627,2.8723,-1.301;.8683,.7036,-1.7616;.9861,-3.2893,.6524;-2.7343,-.5458,2.0657;-1.9819,-1.4486,.7426;2.0047,3.2685,-.5325;1.5381,3.0531,-2.2317;.3002,2.9925,-.9644;3.2811,1.1422,-2.3455;3.1067,-.2664,-1.2931;3.6534,1.2858,-.6158;-.5968,-3.1101,-1.9613;-.3165,-4.6049,-1.0469;-1.2811,-3.3016,-.3309;2.9725,-2.7578,-.7388;1.9727,-2.8168,-2.2082;2.2551,-4.2931,-1.2629;-1.7785,-.4555,-1.3949;-2.471,2.0688,2.0034;-2.0919,1.4826,-2.9035;-2.7819,4.0105,.5009;-2.5961,3.7235,-1.9591; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF450 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iprobenfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1015 A 907 A 907 1303 1015 77 77 1783.2096725993 39 39 39 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 -0.0479328516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.098970 0.000000 2.944580 1.595524 0.000000 3.021053 1.599166 2.487558 0.000000 2.949479 1.497732 2.619847 2.618295 0.000000 4.345708 2.737961 1.488084 2.954549 3.581749 0.000000 3.832195 2.703693 3.898915 1.483281 3.146174 4.296941 0.000000 1.871469 3.104082 3.535440 3.217929 4.391663 4.594704 4.065686 0.000000 5.141456 3.932778 2.378507 4.346715 4.773121 1.514011 5.752873 5.259054 0.000000 5.195446 3.237583 2.476143 3.422248 3.478247 1.518168 4.429182 5.761122 2.535058 0.000000 4.449475 3.816647 4.840443 2.398854 4.546101 5.151182 1.514761 4.063283 6.497873 5.527544 0.000000 5.088969 3.512722 4.473881 2.423969 3.547329 4.487067 1.516652 5.467706 5.995674 4.132059 2.541035 0.000000 2.865817 3.506867 3.246680 3.573274 4.955063 3.996783 4.735553 1.501622 4.323565 5.391662 4.724879 5.946496 0.000000 3.849776 3.818292 3.397806 3.383258 5.313418 3.627192 4.526299 2.511406 4.009189 5.013015 4.341185 5.548802 1.398284 0.000000 3.490049 4.323208 3.723342 4.739815 5.662139 4.484749 6.000425 2.525222 4.363346 5.944284 6.106837 7.155059 1.399984 2.412174 0.000000 5.032694 4.820209 3.991444 4.448444 6.275504 3.819635 5.659951 3.797532 3.738523 5.250829 5.496949 6.479139 2.425101 1.394953 2.787033 0.000000 4.760386 5.227090 4.269967 5.549056 6.571077 4.640661 6.894512 3.804513 4.115189 6.145074 6.975048 7.897288 2.424128 2.786038 1.392564 2.413681 0.000000 5.411881 5.444650 4.393745 5.430880 6.848602 4.336094 6.752577 4.305051 3.797745 5.823665 6.719531 7.603171 2.803680 2.416462 2.417440 1.393990 1.397088 0.000000 4.481995 2.972745 2.073385 2.612053 4.039195 1.091290 3.897930 4.341422 2.154100 2.161738 4.486934 4.143320 3.684098 2.982595 4.403211 3.183003 4.540730 4.001372 0.000000 3.508669 2.730219 4.201652 2.094370 2.838276 4.886857 1.092614 4.092424 6.312431 4.985308 2.153564 2.156386 5.036834 5.112517 6.231887 6.343596 7.274263 7.326380 4.667482 0.000000 2.349883 4.029063 4.486598 4.248397 5.183178 5.615414 4.951480 1.091590 6.163825 6.797801 4.835528 6.408196 2.153563 3.310744 2.756339 4.489517 4.095551 4.805407 5.402642 4.833812 0.000000 2.426373 3.231980 3.917519 2.843025 4.483393 4.803337 3.388426 1.087688 5.680287 5.845695 3.105496 4.845795 2.153416 2.618385 3.419633 4.005456 4.568026 4.803955 4.362011 3.493590 1.769652 0.000000 5.355325 4.198246 2.661547 4.931453 4.775017 2.155606 6.315769 5.776559 1.093400 2.762115 7.220985 6.517135 4.955600 4.881340 4.817768 4.684239 4.616692 4.550300 3.062815 6.741466 6.614981 6.306347 0.000000 6.142871 4.816775 3.343024 4.986000 5.621175 2.139862 6.310976 6.118456 1.092954 2.807601 6.974441 6.376210 5.092132 4.530395 5.162892 4.007737 4.710779 4.111601 2.487860 6.989212 7.047905 6.442203 1.775203 0.000000 4.901647 4.113362 2.578654 4.520578 5.174862 2.156899 5.985765 4.747680 1.090716 3.477028 6.552015 6.464476 3.614819 3.379540 3.453498 2.967525 3.050643 2.785858 2.489431 6.522758 5.559611 5.276850 1.779966 1.772601 0.000000 6.202530 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6.751308 5.120397 6.311958 5.886027 6.171945 4.171810 2.937393 4.710872 2.598015 3.128307 3.787716 1.778248 0.000000 5.841290 4.452284 5.530564 3.379147 4.337216 5.579285 2.145244 6.209211 7.086856 5.163395 2.799519 1.093199 6.820736 6.434494 8.077853 7.409214 8.872771 8.579176 5.209562 2.507269 7.072203 5.483177 7.600995 7.444428 7.549267 5.636209 4.115952 5.787822 3.165523 2.599375 3.788975 1.773846 1.775623 0.000000 3.990898 3.709163 3.616521 2.840915 5.150736 3.745654 3.757001 2.705010 4.457943 4.932183 3.380151 4.757778 2.149646 1.084096 3.394048 2.153069 3.870109 3.398745 2.912698 4.457002 3.591314 2.365738 5.378197 4.900045 4.049077 5.390275 4.889914 5.757157 2.960400 4.413126 3.078884 5.320002 4.506523 5.569038 0.000000 3.355586 4.595372 4.153917 5.263570 5.779611 5.143942 6.461202 2.728560 5.020668 6.523184 6.651809 7.679691 2.152721 3.395173 1.085067 3.872100 2.151319 3.400708 5.214375 6.518089 2.628532 3.768353 5.282193 5.914153 4.164165 7.270269 6.886924 6.706775 6.786139 7.647458 5.975346 7.774710 7.832810 8.571913 4.289523 0.000000 5.880962 5.396762 4.568683 4.782491 6.806527 4.071488 5.882202 4.660448 4.019895 5.353729 5.620371 6.518012 3.404414 2.150093 3.871256 1.084248 3.398367 2.153334 3.267068 6.700011 5.405572 4.679596 5.059023 4.011855 3.429561 5.412581 5.716472 6.187184 4.921007 6.607310 5.492201 6.950893 5.957321 7.412616 2.475982 4.956319 0.000000 5.466469 6.038100 5.001975 6.519547 7.291470 5.384290 7.889260 4.672449 4.633404 6.846181 8.027165 8.879166 3.404480 3.870335 2.148838 3.397211 1.084301 2.155013 5.420174 8.216335 4.817746 5.522689 4.952768 5.200569 3.561239 7.286185 7.495692 7.077004 7.844729 9.093869 7.510669 8.969912 8.749731 9.870769 4.954401 2.474786 4.296066 0.000000 6.453309 6.368329 5.186115 6.338181 7.729455 4.908887 7.666186 5.389207 4.119643 6.323478 7.628873 8.408238 3.887847 3.399857 3.399749 2.153658 2.155594 1.084169 4.600138 8.296536 5.868982 5.867494 4.838392 4.197137 3.148371 6.430730 6.991804 6.841334 7.120121 8.682812 7.330230 8.631694 7.982027 9.396047 4.295500 4.295933 2.483544 2.483576 0.000000 C13H21O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2556,-1.6707,-1.7693;-1.1569,.0618,-1.0001;.024,1.1306,-.9062;-1.5163,-.1839,.5386;-2.3103,.4426,-1.8764;.091,2.2507,.0712;-2.7914,-.8065,.9708;.7706,-2.2761,-.3261;1.4042,2.9437,-.2244;-1.1164,3.1609,-.0645;-2.4416,-1.7472,2.1054;-3.7406,.3081,1.367;1.8426,-1.3409,.1547;1.7138,-.7103,1.3961;2.9884,-1.1033,-.6138;2.7169,.1368,1.8673;3.9899,-.2568,-.1453;3.8576,.3645,1.0991;.1177,1.7865,1.0585;-3.1941,-1.3669,.1237;1.1983,-3.196,-.7292;.0796,-2.5358,.4727;1.3818,3.3983,-1.2185;1.5709,3.7312,.5149;2.2341,2.2378,-.1721;-1.0014,4.0029,.6233;-2.0448,2.645,.1883;-1.1901,3.5507,-1.0829;-1.9682,-1.1974,2.9232;-3.3541,-2.2148,2.4839;-1.7645,-2.5337,1.7674;-3.9435,.9665,.5203;-3.3121,.8986,2.1813;-4.6861,-.1218,1.7081;.8237,-.8811,1.9908;3.0936,-1.5857,-1.58;2.6033,.6219,2.8303;4.8742,-.0819,-.7479;4.6364,1.0255,1.4624; 0.4663207 0.2854999 0.2522782 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= 907 RedAO= T EigKep= 1.46D-06 NBF= 907 NBsUse= 906 1.00D-06 EigRej= 9.18D-07 NBFU= 906 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= 1009 1009 1009 1009 1009 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66402862170 -1473.74501651693 -0.080987895221 -1473.74402417163 0.000992345292 -1473.74667182792 -0.002647656287 -1473.74671030328 -0.000038475361 -1473.74671981598 -0.000009512698 -1473.74672057555 -0.000000759571 -1473.74672063956 -0.000000064010 -1473.74672064756 -0.000000008001 -1473.74672064805 -0.000000000488 -1473.74672064801 0.000000000039 -1473.74672065 11 1.469055820050e+03 -7.037269171947e+03 2.311293192971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT26218.600S 2022-12-14T21:31:55.000 -88.85910 -77.17684 -19.15576 -19.15347 -19.09835 -10.23705 -10.23566 -10.20941 -10.18785 -10.17456 -10.17405 -10.17391 -10.17346 -10.17315 -10.15649 -10.15627 -10.15572 -10.15408 -7.94488 -6.65401 -5.90805 -5.90491 -5.89983 -4.81711 -4.81619 -4.81456 -1.07974 -1.03140 -0.97571 -0.86449 -0.80671 -0.79183 -0.78436 -0.74866 -0.74186 -0.69362 -0.69136 -0.66900 -0.62704 -0.60903 -0.60401 -0.58463 -0.55425 -0.52472 -0.51445 -0.48391 -0.47616 -0.46433 -0.46022 -0.45798 -0.45069 -0.43945 -0.42442 -0.42224 -0.41341 -0.41029 -0.40355 -0.39757 -0.39056 -0.39039 -0.38870 -0.37825 -0.37242 -0.36741 -0.36301 -0.35491 -0.34717 -0.34375 -0.33976 -0.33703 -0.32813 -0.31145 -0.30853 -0.30459 -0.26584 -0.25925 -0.24925 -0.03221 -0.01830 -0.00585 0.00583 0.00996 0.01634 0.01987 0.02714 0.03296 0.03343 0.03817 0.04179 0.04278 0.04995 0.05426 0.05649 0.05938 0.06263 0.06582 0.06716 0.06911 0.07353 0.08025 0.08312 0.08532 0.09228 0.09483 0.09677 0.10137 0.10252 0.10722 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1.21973 1.22148 1.22340 1.22970 1.23470 1.23775 1.24744 1.25229 1.25538 1.25832 1.26715 1.27316 1.27943 1.28472 1.28631 1.28805 1.29931 1.30181 1.30524 1.30910 1.31623 1.32469 1.32899 1.33145 1.33929 1.34316 1.34814 1.35333 1.36021 1.36435 1.36821 1.37043 1.37255 1.38069 1.38707 1.39407 1.39664 1.40824 1.41018 1.41192 1.41934 1.42241 1.42929 1.43265 1.43526 1.43931 1.44692 1.45730 1.45826 1.46099 1.47048 1.47250 1.47444 1.48406 1.49046 1.49736 1.50352 1.51132 1.51823 1.52141 1.52830 1.53113 1.53660 1.54487 1.55051 1.55383 1.56497 1.56700 1.57095 1.57932 1.59050 1.60500 1.61382 1.61707 1.62504 1.63603 1.64354 1.65192 1.65569 1.66845 1.68941 1.69501 1.69621 1.70824 1.71298 1.72888 1.73587 1.74016 1.74264 1.75304 1.76027 1.76493 1.77891 1.78713 1.79140 1.79336 1.81852 1.82815 1.84630 1.85555 1.86418 1.87974 1.88804 1.89292 1.90585 1.92956 1.94293 1.94810 1.95642 1.96073 1.96809 1.97845 1.98591 1.99215 1.99385 1.99997 2.00897 2.01859 2.02360 2.03275 2.03725 2.05012 2.05594 2.06383 2.07515 2.08687 2.08911 2.09311 2.10031 2.10550 2.12149 2.13447 2.14202 2.14669 2.15580 2.16802 2.18179 2.19398 2.20296 2.20932 2.21468 2.23475 2.25815 2.25857 2.28027 2.28854 2.29972 2.30492 2.32124 2.32823 2.33684 2.35836 2.38037 2.38459 2.38587 2.39998 2.41689 2.42709 2.44092 2.44735 2.46056 2.48126 2.49387 2.49717 2.52513 2.53489 2.55207 2.58128 2.59663 2.62260 2.63661 2.68217 2.71127 2.72466 2.74228 2.76477 2.78196 2.79751 2.80002 2.80843 2.82119 2.82171 2.83261 2.83845 2.84292 2.85098 2.86024 2.86950 2.88041 2.88181 2.89599 2.90513 2.91264 2.92395 2.93151 2.94212 2.94896 2.95202 2.96913 2.97687 2.98090 2.98284 2.98566 3.01202 3.02162 3.04299 3.05068 3.05346 3.05760 3.07176 3.08485 3.09420 3.10206 3.10642 3.11761 3.12076 3.13045 3.13644 3.15067 3.15991 3.16241 3.17571 3.17934 3.18804 3.19333 3.20423 3.23110 3.23615 3.24016 3.24710 3.25552 3.26791 3.27394 3.27675 3.28827 3.29379 3.30138 3.30511 3.31454 3.31720 3.33522 3.34647 3.35794 3.36087 3.37123 3.38101 3.39920 3.40111 3.40858 3.41716 3.42077 3.43448 3.43889 3.44251 3.45301 3.45509 3.47891 3.48536 3.49164 3.52920 3.54376 3.55105 3.55909 3.56688 3.57782 3.58214 3.58910 3.59957 3.60378 3.63244 3.64694 3.65720 3.66075 3.66595 3.67982 3.69144 3.69592 3.70202 3.70937 3.72264 3.73528 3.73875 3.74695 3.77213 3.77418 3.78693 3.79771 3.80988 3.82635 3.82842 3.83280 3.84419 3.87318 3.87686 3.90172 3.91820 3.92506 3.92877 3.93746 3.95486 3.97599 3.98296 4.01279 4.04153 4.05723 4.08755 4.10973 4.13280 4.14190 4.17814 4.18016 4.19046 4.19847 4.20482 4.22412 4.22987 4.25020 4.27391 4.28720 4.29974 4.31004 4.32102 4.32660 4.33038 4.33221 4.33702 4.34040 4.34639 4.34990 4.35921 4.36165 4.36863 4.38401 4.39261 4.39880 4.40426 4.41303 4.42274 4.42773 4.44577 4.46305 4.46956 4.47984 4.48968 4.49745 4.52161 4.52824 4.54075 4.54623 4.55617 4.55854 4.56060 4.56737 4.57478 4.57953 4.58303 4.58431 4.59134 4.60502 4.61215 4.62448 4.63283 4.64393 4.66432 4.68124 4.68870 4.72154 4.72421 4.75105 4.75817 4.77782 4.78146 4.78832 4.79583 4.80838 4.82840 4.84208 4.85826 4.86800 4.88321 4.90507 4.93475 4.97344 5.02008 5.02261 5.06444 5.08101 5.10079 5.11539 5.14085 5.17142 5.20768 5.23341 5.24870 5.25550 5.28470 5.29967 5.32301 5.33160 5.35507 5.37353 5.38388 5.42639 5.46727 5.50486 5.51723 5.52263 5.53817 5.54416 5.57031 5.61622 5.62597 5.68498 5.68932 5.71708 5.73861 5.76249 5.78791 5.79063 5.79721 5.79812 5.80178 5.80815 5.81641 5.82165 5.83351 5.84415 5.85477 5.86887 5.91083 5.91507 5.95733 5.97006 5.97657 6.00718 6.07949 6.23784 6.26687 6.32191 6.36945 6.49459 6.64147 7.11851 7.12608 7.15808 7.17667 7.18322 7.19203 7.20350 7.23599 7.25118 7.25782 7.29181 7.29940 7.30833 7.31472 7.32746 7.33273 7.35316 7.35745 7.37027 7.39607 7.45385 7.46317 7.46926 7.50191 7.50893 7.52114 7.52844 7.53480 7.57063 7.63858 7.64953 7.70019 7.70256 7.73709 7.78423 7.80292 7.80839 7.87152 7.90607 7.91412 7.92546 7.94303 7.96029 7.97327 7.97984 7.99663 8.00269 8.10260 8.12923 8.13357 8.17057 8.17688 8.24196 8.29933 8.31406 8.32369 8.34896 8.36206 8.41693 8.45765 8.48582 8.48981 8.51500 8.52717 8.57188 8.64941 9.38999 14.21632 14.27312 14.30927 14.39057 14.40358 14.44514 14.46366 14.48048 14.50790 14.51512 14.53652 14.54801 14.63217 14.75819 14.86545 14.89708 14.92595 15.10623 17.52170 17.84787 17.92731 23.96880 24.23219 24.24588 24.38093 24.43864 24.44586 24.55936 24.56183 24.95257 24.98992 25.37264 25.40790 25.79147 50.15646 50.20605 50.23995 164.45560 189.40321 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.663156 1.222552 -0.533215 -0.410282 -0.489065 0.340043 0.259324 -0.725429 -0.677020 -0.530228 -0.599864 -0.529165 1.673477 -0.417672 -0.600291 -0.385612 -0.329902 -0.350627 0.187943 0.181184 0.182599 0.231453 0.170236 0.175862 0.240547 0.177020 0.198170 0.180632 0.176623 0.170380 0.166681 0.162648 0.175396 0.168715 0.188620 0.154646 0.149004 0.154557 0.153214 -0.00000 2.5051 -0.8666 7.3513 7.8146 -120.8064 -110.9039 -131.4788 6.6120 -16.8214 4.2150 0.2566 10.1592 -10.4158 6.6120 -16.8214 4.2150 -1.3142 12.2684 31.6233 -5.8086 -0.0937 32.3631 15.5881 2.8815 3.6298 15.1724 -3624.5339 -1870.8503 -1320.4994 146.2659 -173.5096 -3.3544 16.2258 -58.4537 11.0534 -971.5606 -878.0161 -544.7017 40.2807 -28.7115 29.1475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7467206 RMSD=8.145e-09 Dipole=-1.8288372,-0.3109479,-2.4517751 Quadrupole=-8.0358604,10.7316242,-2.6957638,2.7353369,-12.0510069,1.6448963 PG=C01 [X(C13H21O3P1S1)] 0 -0.4016738785 -0.5500302325 2.3497796151 0 1.1252828121 -0.5748492845 0.9098271788 0 1.1247737254 0.8940954425 0.2870116317 0 0.6516556537 -1.4692620478 -0.3283302044 0 2.4037957377 -1.0045133281 1.5609770229 0 1.548767634 1.2387842106 -1.0971175267 0 0.8493861797 -2.938615898 -0.3733109088 0 -1.9531645791 -0.5172495927 1.3037401933 0 1.331351087 2.7330486407 -1.2072679771 0 2.9862934893 0.8175870154 -1.3439931336 0 -0.4188234947 -3.5199323432 -0.9634089328 0 2.092922596 -3.2140517537 -1.1967099375 0 -2.1123405834 0.673917032 0.4033774403 0 -2.004863949 0.5211072492 -0.9823701828 0 -2.3900992714 1.9414676784 0.9288480277 0 -2.1808628617 1.6141677471 -1.8309791305 0 -2.5647578301 3.0337990852 0.0829508706 0 -2.4626818957 2.8723104517 -1.3010128088 0 0.868342801 0.7036491055 -1.7616216828 0 0.986090292 -3.2893399127 0.6524129969 0 -2.734316254 -0.5458052569 2.0656824083 0 -1.981854976 -1.4485989348 0.7426430674 0 2.0047067865 3.2685442081 -0.5324647339 0 1.5381293574 3.0530973681 -2.231650832 0 0.3001546852 2.9925150708 -0.9644247288 0 3.2810635717 1.1421544162 -2.3454664335 0 3.1067170522 -0.2663582159 -1.2930582478 0 3.653417436 1.2858267573 -0.6157604626 0 -0.5968243779 -3.1101337977 -1.961258708 0 -0.3164747304 -4.6048815754 -1.046921025 0 -1.2810707602 -3.3015571684 -0.3308507456 0 2.9724635761 -2.7578116297 -0.7387936837 0 1.9727382493 -2.8168162249 -2.2082272869 0 2.2550827063 -4.2931278867 -1.2629107443 0 -1.7784748436 -0.4555283918 -1.3949174347 0 -2.4709543402 2.0687573338 2.0033853136 0 -2.0918963345 1.4825986376 -2.9035316014 0 -2.7819078375 4.0104808763 0.5008595858 0 -2.5961415162 3.7235220775 -1.95907851