Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Coumaphos CONF144 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 94 94 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H16ClO5PS)] C1[X(C14H16ClO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 346.6385609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.899,1.0812,-.3979;-3.053,1.4121,1.5172;-3.0212,-.0037,.2299;-1.7849,-1.0582,.397;2.35,-.0478,-1.5967;-4.2254,-1.0351,.1835;-2.9364,.5309,-1.2589;4.2156,.3569,-2.6677;2.1696,.1457,.7806;1.6112,-.1363,-.4632;3.5588,.5475,.8497;-.4866,-.6308,.521;.2884,-.5169,-.6152;1.3466,.0195,1.9064;.0287,-.3631,1.7858;4.2443,.6192,-.3139;4.1487,.8593,2.1794;3.6503,.3133,-1.6049;-4.7279,-1.6743,1.3828;-2.9838,-.3287,-2.4265;-6.0495,-1.0741,1.7835;-2.2887,.3822,-3.5568;-.111,-.7373,-1.5969;1.7427,.2248,2.8907;-.5975,-.465,2.6609;5.1937,1.1448,2.1195;4.0701,-.0049,2.8402;3.6,1.6753,2.6516;-4.0015,-1.5933,2.1934;-4.8292,-2.7292,1.134;-4.0304,-.5202,-2.6645;-2.5,-1.2836,-2.2156;-6.4358,-1.6133,2.6487;-5.944,-.0254,2.0602;-6.7856,-1.1546,.984;-2.7576,1.3414,-3.7762;-2.3511,-.2322,-4.4547;-1.2342,.55,-3.3373; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489004/Gau-2615905.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489004/" chk=opt-b3lyp-pople.chk #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 Coumaphos CONF144 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 35 32 31 16 16 16 16 16 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 1 0 0 0 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 -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 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.72 1.9138 1.6335 1.5862 1.584 1.3724 1.3559 1.3496 1.4489 1.4507 1.2046 1.3923 1.4479 1.4002 1.3848 1.3523 1.4877 1.38 1.3918 1.0826 1.3776 1.0807 1.0808 1.4536 1.085 1.0907 1.0908 1.5058 1.0915 1.0886 1.5054 1.0902 1.0911 1.0902 1.0897 1.0898 1.09 1.0897 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.9177 119.2123 112.5438 99.0793 105.8746 103.451 121.6129 123.1948 121.7354 123.6917 118.922 117.6693 123.4085 121.0074 116.53 122.4625 117.3886 118.7652 123.8461 118.8586 119.4852 121.626 117.9576 120.5258 121.5033 121.1275 119.9853 118.8871 119.1528 120.2068 120.6375 122.9487 113.9662 123.0852 112.8101 110.2968 110.1364 108.1395 108.1506 107.1116 117.8509 116.3999 125.7491 110.4189 110.555 105.7 110.9123 111.4352 107.6682 108.0284 108.1303 110.3968 111.2405 110.7088 108.3096 108.9709 111.4829 111.5973 107.984 107.8397 108.8336 111.5951 109.029 111.6005 107.7954 108.7342 107.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -50.0249 -178.2832 74.8379 -48.3966 76.9267 -174.2266 -175.9345 57.7445 -45.9475 -92.6547 89.3111 -0.0844 179.8561 179.7961 -0.3073 105.7107 -17.4071 -133.6453 -155.1738 84.3312 -33.9908 0.4331 -179.5038 -179.4008 0.6622 -0.3621 179.4822 179.4617 -0.694 -0.3552 179.7243 179.8189 -0.1016 179.2988 0.6032 -0.7616 -179.4573 179.9645 -0.0339 0.1289 -179.8696 179.7454 58.7044 -59.3136 -0.421 -121.462 120.52 -177.4334 1.2487 0.5569 179.2391 177.7027 -1.6805 -0.2753 -179.6585 0.1712 179.5517 -179.9074 -0.527 -179.6316 0.2558 0.367 -179.7456 176.4325 -64.4795 57.453 -60.6578 58.4301 -179.6374 59.2804 178.3684 -59.6991 -58.704 -177.6647 63.1826 59.8249 -59.1358 -178.2885 -179.6929 61.3463 -57.8063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 965 626 2306.8583912223 38 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= 604 RedAO= T EigKep= 1.19D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.05D-07 NBFU= 601 Berny optimization. local minimum Step number 35 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00211 0.00458 0.00512 0.00695 0.00882 0.01280 0.01467 0.01706 0.01824 0.01941 0.02089 0.02228 0.02258 0.02276 0.02301 0.02338 0.02380 0.02530 0.02907 0.03032 0.04845 0.05264 0.05581 0.05637 0.05775 0.05795 0.05884 0.05990 0.06008 0.06311 0.07191 0.07603 0.11283 0.11436 0.13236 0.13515 0.13587 0.14258 0.15303 0.15578 0.15891 0.15975 0.16004 0.16017 0.16036 0.16053 0.16154 0.16189 0.16290 0.16329 0.16577 0.20120 0.22153 0.22482 0.23106 0.23373 0.23524 0.24298 0.24418 0.24721 0.24850 0.25014 0.25297 0.25745 0.26352 0.26767 0.28863 0.30088 0.30821 0.32300 0.33206 0.33907 0.34690 0.34709 0.34746 0.34789 0.34808 0.34825 0.34857 0.34880 0.34906 0.34950 0.35032 0.35292 0.35529 0.35881 0.35926 0.35960 0.36325 0.38110 0.39189 0.40755 0.41953 0.42723 0.45131 0.46158 0.46422 0.47040 0.49254 0.49673 0.50314 0.52548 0.54019 0.54854 0.57572 0.63240 1.00295 -4.49937466e-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 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 3.31382 3.66790 3.10473 3.01637 3.00901 2.62257 2.59514 2.59653 2.78116 2.79358 2.29928 2.64858 2.74319 2.66388 2.62554 2.57780 2.82797 2.61889 2.64016 2.04375 2.61277 2.04322 2.04503 2.74733 2.05269 2.06705 2.06626 2.85139 2.06326 2.06279 2.85091 2.06095 2.06224 2.06601 2.06441 2.06447 2.06450 2.06634 2.06442 2.00388 2.08065 1.97400 1.72661 1.85202 1.79454 2.17752 2.13963 2.13115 2.13822 2.07836 2.04673 2.15808 2.11245 2.02470 2.14601 2.05102 2.07379 2.15836 2.11546 2.04219 2.12471 2.05287 2.09576 2.13447 2.11239 2.09269 2.07810 2.08365 2.08176 2.11778 2.13882 1.99037 2.15400 1.96438 1.91547 1.91640 1.89642 1.89720 1.87150 2.04070 2.03087 2.21161 1.87137 1.88543 1.88362 1.95441 1.95503 1.91094 1.87055 1.87168 1.89129 1.96274 1.95220 1.91185 1.90262 1.93477 1.93463 1.89361 1.89327 1.90402 1.93579 1.90215 1.93438 1.89231 1.90401 1.89425 -0.82106 -3.05667 1.37279 -1.00506 1.17781 3.07841 3.06146 0.84948 -0.95483 -0.94095 2.24345 0.00515 -3.12965 3.13939 -0.00317 3.13494 1.02552 -1.03911 -2.79460 1.37733 -0.68503 -0.00082 3.13350 -3.13773 -0.00342 -0.00519 3.13873 3.13141 -0.00786 -0.00179 -3.13940 -3.13847 0.00710 3.13909 0.01098 0.00444 -3.12367 -3.13650 0.00731 0.00265 -3.13672 -3.11628 1.05264 -1.00037 0.02778 -2.08648 2.14370 -3.09704 0.03075 -0.00030 3.12749 3.09385 -0.04572 -0.00469 3.13892 0.00572 -3.13794 -3.13982 -0.00029 3.14033 -0.00233 -0.00330 3.13722 3.13938 -1.06054 1.05664 -1.07861 1.00465 3.12183 1.07606 -3.12387 -1.00669 -1.03387 -3.11585 1.08382 1.01875 -1.06323 3.13644 -3.10442 1.09678 -0.98673 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -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 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-0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00024 0.00025 0.00026 0.00020 0.00019 0.00017 -0.00018 -0.00018 -0.00016 -0.00012 -0.00015 -0.00007 -0.00010 0.00008 0.00010 -0.00013 -0.00013 -0.00014 0.00023 0.00024 0.00025 -0.00003 0.00000 -0.00003 -0.00000 0.00009 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 -0.00000 0.00004 -0.00003 -0.00003 -0.00006 -0.00002 -0.00005 -0.00020 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00008 -0.00001 -0.00005 0.00002 0.00005 0.00003 0.00002 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00005 0.00005 0.00005 0.00004 0.00003 0.00004 -0.00016 -0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00019 -0.00020 -0.00019 3.31383 3.66788 3.10481 3.01637 3.00900 2.62257 2.59514 2.59654 2.78117 2.79356 2.29928 2.64859 2.74320 2.66389 2.62554 2.57780 2.82797 2.61889 2.64017 2.04375 2.61277 2.04322 2.04503 2.74732 2.05269 2.06705 2.06626 2.85139 2.06327 2.06279 2.85091 2.06096 2.06224 2.06602 2.06441 2.06447 2.06450 2.06634 2.06442 2.00388 2.08065 1.97402 1.72659 1.85201 1.79454 2.17746 2.13963 2.13116 2.13829 2.07836 2.04672 2.15810 2.11246 2.02470 2.14601 2.05102 2.07380 2.15836 2.11547 2.04220 2.12469 2.05288 2.09574 2.13448 2.11239 2.09269 2.07809 2.08366 2.08176 2.11776 2.13881 1.99037 2.15401 1.96438 1.91547 1.91640 1.89642 1.89720 1.87150 2.04070 2.03087 2.21162 1.87139 1.88545 1.88361 1.95440 1.95501 1.91094 1.87059 1.87166 1.89130 1.96273 1.95219 1.91184 1.90262 1.93477 1.93463 1.89360 1.89327 1.90403 1.93580 1.90215 1.93438 1.89231 1.90401 1.89424 -0.82082 -3.05642 1.37305 -1.00486 1.17799 3.07858 3.06129 0.84930 -0.95498 -0.94107 2.24330 0.00508 -3.12975 3.13946 -0.00307 3.13481 1.02539 -1.03924 -2.79437 1.37757 -0.68478 -0.00084 3.13350 -3.13777 -0.00342 -0.00510 3.13881 3.13151 -0.00777 -0.00182 -3.13942 -3.13851 0.00708 3.13916 0.01098 0.00448 -3.12371 -3.13653 0.00726 0.00263 -3.13677 -3.11648 1.05244 -1.00057 0.02757 -2.08669 2.14349 -3.09713 0.03074 -0.00035 3.12752 3.09390 -0.04569 -0.00467 3.13893 0.00574 -3.13790 -3.13982 -0.00027 3.14028 -0.00236 -0.00334 3.13721 3.13942 -1.06052 1.05666 -1.07856 1.00469 3.12188 1.07609 -3.12384 -1.00666 -1.03403 -3.11602 1.08366 1.01858 -1.06341 3.13628 -3.10462 1.09658 -0.98692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001131 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.259196e-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 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7536 1.941 1.643 1.5962 1.5923 1.3878 1.3733 1.374 1.4717 1.4783 1.2167 1.4016 1.4516 1.4097 1.3894 1.3641 1.4965 1.3859 1.3971 1.0815 1.3826 1.0812 1.0822 1.4538 1.0862 1.0938 1.0934 1.5089 1.0918 1.0916 1.5086 1.0906 1.0913 1.0933 1.0924 1.0925 1.0925 1.0935 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.8142 119.2123 113.1017 98.9273 106.113 102.8197 124.7628 122.592 122.1057 122.5109 119.0814 117.2689 123.6492 121.0346 116.007 122.9571 117.5151 118.8197 123.6651 121.2072 117.0087 121.737 117.6207 120.0782 122.2964 121.031 119.9024 119.0662 119.3842 119.276 121.3396 122.5453 114.0396 123.415 112.5509 109.7485 109.8018 108.6566 108.7016 107.2288 116.9235 116.3604 126.7161 107.2219 108.0274 107.9234 111.9794 112.0149 109.4888 107.1748 107.2391 108.3628 112.4569 111.8526 109.541 109.0123 110.854 110.846 108.496 108.4763 109.0925 110.9127 108.9851 110.8317 108.4214 109.0919 108.5328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -47.0432 -175.1344 78.6551 -57.5855 67.4834 176.3801 175.409 48.6716 -54.7075 -53.9125 128.5402 0.2949 -179.3158 179.8736 -0.1814 179.6186 58.7581 -59.5364 -160.1189 78.9152 -39.2492 -0.0469 179.5361 -179.7789 -0.196 -0.2971 179.8358 179.4168 -0.4503 -0.1026 -179.8745 -179.8213 0.4068 179.8566 0.6291 0.2542 -178.9733 -179.708 0.419 0.1521 -179.7209 -178.5499 60.3118 -57.3167 1.5918 -119.5466 122.8249 -177.4475 1.7617 -0.017 179.1922 177.2646 -2.6195 -0.2688 179.8472 0.3277 -179.7906 -179.8985 -0.0168 179.9279 -0.1334 -0.1893 179.7494 179.8735 -60.7646 60.5407 -61.7998 57.5621 178.8675 61.6534 -178.9847 -57.6793 -59.2364 -178.5251 62.0983 58.37 -60.9188 179.7047 -177.8704 62.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424609285 PCM SMD-Coulomb. 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0.4696222 0.1013204 0.0913465 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= 613 613 613 613 613 MxSgAt= 38 MxSgA2= 38. 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= 604 RedAO= T EigKep= 1.33D-06 NBF= 604 NBsUse= 600 1.00D-06 EigRej= 9.30D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 38 MxSgA2= 38. 1 -2.13912935e+00 -2.07942419e+00 -1.69421314e+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 17 16 15 8 8 8 8 8 6 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 0.015274441 0.004356893 -0.000252594 -0.000999680 0.011462502 0.010212067 -0.001090713 -0.002286726 -0.003285938 -0.009222570 -0.007498363 -0.001231368 -0.007918194 -0.003461819 -0.012125397 -0.001102198 0.000920554 -0.007145379 0.000156865 0.005296348 0.000809344 0.008745226 0.000201433 -0.020153406 0.004406296 0.001526653 0.002400863 -0.006346621 -0.000607370 0.004278308 -0.004206163 -0.000660416 0.005556861 0.009606051 0.002443798 0.000635180 -0.001447337 -0.002864638 -0.005413443 0.000289168 0.001003319 0.006105596 -0.000981789 -0.001398239 0.004726011 -0.005206000 -0.002080435 -0.004978353 0.003486579 0.001331017 0.003688255 0.003482935 0.002710391 0.015362371 -0.003745073 -0.007627470 0.008822379 -0.000517153 -0.007164540 -0.010152971 -0.003175783 0.001519995 0.001446302 0.001868028 0.001651507 -0.002502828 -0.000276123 0.000630124 0.000492888 0.000254333 0.000065815 0.000299609 -0.001302062 -0.000256919 -0.000443384 0.001029291 0.000279570 -0.000551818 -0.000676944 -0.001814178 0.000911591 -0.001495683 0.001307905 0.000652580 0.002066671 0.001311349 -0.000847835 0.000221163 -0.000928401 -0.001538364 -0.001568178 0.000655253 0.001407092 0.000886527 0.000126332 0.002955029 -0.000676955 -0.001456823 0.002094289 0.000859113 0.001689995 -0.000227269 -0.000362395 -0.000332373 -0.002417293 -0.001377111 0.001648914 0.000726165 -0.000328496 -0.001885440 -0.001972804 0.001390533 0.000184483 0.001657663 0.020153406 0.004697211 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2119.46213425856 -2119.46213840269 -0.000004144127 -2119.46213839835 0.000000004337 -2119.46213844863 -0.000000050273 -2119.46213844976 -0.000000001132 -2119.46213845020 -0.000000000445 -2119.46213845040 -0.000000000199 -2119.46213845027 0.000000000134 -2119.46213845044 -0.000000000173 -2119.46213845 9 2.113549263194e+03 -9.568630232198e+03 3.051107106345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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) PT204190.800S 2024-09-17T17:09:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S P O O O O O C 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 0.382683 -0.252223 -0.038279 -0.178269 -0.126206 -0.071800 -0.065607 -0.399715 1.071791 -1.210145 0.490535 -0.388850 -0.287032 -0.192121 -0.048300 -0.337746 -0.436623 0.577817 -0.153801 -0.204615 -0.484683 -0.626230 0.189177 0.187805 0.185660 0.178850 0.205017 0.206361 0.218424 0.198403 0.206261 0.199794 0.167578 0.167723 0.167103 0.166221 0.172226 0.162817 -0.00000 -101.56866 -88.81876 -77.21602 -19.21078 -19.18230 -19.16796 -19.16759 -19.12985 -10.33329 -10.27032 -10.26644 -10.25600 -10.23690 -10.23346 -10.23308 -10.21133 -10.19932 -10.19556 -10.19038 -10.17532 -10.16146 -10.16116 -9.48316 -7.90677 -7.24792 -7.23803 -7.23746 -6.69600 -5.87133 -5.86331 -5.86322 -4.85877 -4.85795 -4.85598 -1.14418 -1.11580 -1.06549 -1.05510 -1.04820 -0.90606 -0.88491 -0.83010 -0.79547 -0.78303 -0.76575 -0.75856 -0.73834 -0.73314 -0.67568 -0.66799 -0.64230 -0.63236 -0.62304 -0.61195 -0.56745 -0.54696 -0.54085 -0.53374 -0.52499 -0.50028 -0.49019 -0.48761 -0.47733 -0.47488 -0.46416 -0.45620 -0.44980 -0.43739 -0.43528 -0.43176 -0.42420 -0.41580 -0.41150 -0.40315 -0.40099 -0.38721 -0.38640 -0.38404 -0.37858 -0.37354 -0.37082 -0.36147 -0.35577 -0.35095 -0.34664 -0.33078 -0.32927 -0.32225 -0.31262 -0.30326 -0.26995 -0.26046 -0.25875 -0.24525 -0.08375 -0.03186 -0.02137 -0.00378 -0.00090 0.01035 0.01557 0.01636 0.02466 0.02752 0.02891 0.03149 0.03683 0.04118 0.04445 0.04715 0.04935 0.05139 0.05323 0.05839 0.05980 0.06455 0.06822 0.07157 0.07185 0.07410 0.07959 0.08195 0.08403 0.08789 0.08977 0.09246 0.09461 0.09922 0.10557 0.10757 0.11123 0.11485 0.11540 0.12041 0.12077 0.12557 0.13040 0.13375 0.13511 0.13683 0.14298 0.14949 0.15149 0.15360 0.15756 0.15993 0.16233 0.16271 0.16919 0.17049 0.17262 0.17706 0.17846 0.18122 0.18615 0.18812 0.19100 0.19385 0.19629 0.20009 0.20079 0.20335 0.20711 0.21035 0.21619 0.22035 0.22077 0.22698 0.22847 0.23029 0.23136 0.23886 0.24149 0.24261 0.24545 0.24949 0.25041 0.25531 0.25831 0.26231 0.26469 0.26598 0.27434 0.27589 0.27792 0.27876 0.28724 0.29131 0.29533 0.29732 0.29950 0.30240 0.30647 0.30912 0.31179 0.31788 0.32145 0.32266 0.32648 0.33049 0.33380 0.33885 0.33993 0.34414 0.34788 0.35122 0.35789 0.36133 0.36839 0.36931 0.37404 0.37861 0.38727 0.39493 0.40046 0.41139 0.41501 0.41991 0.42407 0.42674 0.43070 0.43864 0.44008 0.45152 0.45231 0.46245 0.46842 0.47764 0.48455 0.48967 0.49562 0.50473 0.50684 0.51637 0.52371 0.52982 0.54210 0.54359 0.54612 0.55143 0.55771 0.56035 0.57126 0.57338 0.57804 0.58582 0.59232 0.59792 0.60390 0.60967 0.61533 0.62183 0.62335 0.63178 0.63567 0.63894 0.64693 0.65297 0.65953 0.66295 0.66678 0.67269 0.67546 0.67913 0.68870 0.69280 0.69793 0.70217 0.71350 0.72148 0.72528 0.72986 0.73704 0.73762 0.74346 0.74612 0.75572 0.75983 0.77810 0.78209 0.80088 0.80268 0.82376 0.83544 0.84278 0.84620 0.85127 0.85739 0.86044 0.86251 0.86678 0.87382 0.87893 0.89236 0.89885 0.90843 0.91597 0.92498 0.93044 0.93250 0.93870 0.95147 0.95259 0.96078 0.97126 0.97740 0.98369 0.98677 0.99629 1.00175 1.00421 1.01047 1.02034 1.02448 1.03408 1.05118 1.06516 1.07212 1.07940 1.09518 1.09759 1.10550 1.10787 1.11975 1.12063 1.13591 1.14538 1.15254 1.17204 1.18078 1.19548 1.21157 1.21446 1.22436 1.22765 1.23071 1.25227 1.25543 1.26243 1.26902 1.27883 1.29300 1.29796 1.30270 1.31923 1.32294 1.35297 1.36103 1.37964 1.39720 1.40346 1.40506 1.45318 1.45929 1.46308 1.46827 1.48134 1.49541 1.49853 1.50641 1.51849 1.53375 1.53666 1.54133 1.55095 1.55483 1.55940 1.56525 1.56917 1.57937 1.58126 1.58814 1.59123 1.60293 1.61872 1.62445 1.63191 1.64293 1.64532 1.65469 1.66380 1.66927 1.68737 1.69203 1.69690 1.71002 1.71703 1.72440 1.73142 1.73970 1.74539 1.75454 1.75878 1.76785 1.78722 1.79359 1.81042 1.81366 1.82264 1.82756 1.84594 1.84768 1.85042 1.86313 1.86638 1.87711 1.88547 1.90457 1.90727 1.91799 1.92814 1.95292 1.97190 1.97713 1.99111 1.99541 2.00421 2.02133 2.03282 2.03613 2.04268 2.06426 2.07466 2.08267 2.10257 2.11018 2.11535 2.13174 2.16132 2.17886 2.20056 2.20823 2.20946 2.21479 2.25236 2.26579 2.27434 2.28504 2.29186 2.31273 2.32843 2.33952 2.34647 2.36352 2.39343 2.41692 2.45681 2.45904 2.46698 2.47665 2.48851 2.49230 2.50599 2.52396 2.52494 2.54146 2.55690 2.55839 2.56472 2.57328 2.58511 2.59014 2.60564 2.61761 2.62227 2.63884 2.64148 2.65149 2.65934 2.66412 2.68012 2.68966 2.71157 2.71221 2.72009 2.74025 2.74808 2.75183 2.76292 2.79802 2.80606 2.80926 2.82165 2.83028 2.83866 2.84658 2.85553 2.88442 2.88789 2.89424 2.89782 2.90964 2.91279 2.91966 2.93221 2.95260 2.96614 2.98153 2.98848 3.03197 3.05536 3.06399 3.07409 3.08647 3.09030 3.10006 3.10366 3.11964 3.17259 3.18342 3.19519 3.20361 3.21454 3.24799 3.26826 3.27450 3.30965 3.32114 3.34454 3.38735 3.42903 3.44606 3.47628 3.51189 3.51754 3.56853 3.64451 3.65186 3.69608 3.76884 3.80000 3.80999 3.81430 3.82089 3.82370 3.82548 3.83544 3.83921 3.95395 3.96738 3.98747 4.06333 4.12065 4.14816 4.18941 4.22393 4.23119 4.26507 4.33683 4.52682 4.83733 4.97790 5.03835 5.04151 5.05744 5.08941 5.10513 5.12273 5.19380 5.23232 5.34616 5.43477 5.48505 5.67327 5.68722 5.98591 7.23702 7.99752 9.78687 13.94274 13.99049 14.04295 17.36518 17.38092 17.50437 23.52030 23.70067 23.85053 23.85491 23.86491 23.91474 23.93754 23.96506 23.97222 23.98216 24.01778 24.07736 24.09701 24.17304 25.82626 26.17419 26.65262 49.89916 49.90539 49.93255 49.95416 50.02953 163.35670 189.19991 215.78256 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 Cl S P O O O O O C 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 0.381661 -0.234534 0.024811 -0.172059 -0.143093 -0.132583 -0.051309 -0.401016 1.020647 -0.604253 0.364997 -0.279069 -0.068211 -0.398357 -0.171035 -0.622035 -0.479569 0.360604 -0.141300 -0.221650 -0.478455 -0.567705 0.206479 0.191265 0.178380 0.181602 0.208600 0.205018 0.210493 0.211664 0.207686 0.210043 0.172764 0.163871 0.160634 0.168280 0.171581 0.165155 -0.00000 -2.07216296e+00 -3.22824323e+00 -3.01105105e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2669 -8.2054 -7.6533 12.3952 -160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389 -7.2650 12.9026 -5.6375 -26.8286 10.9473 -3.2389 -242.5901 -49.0319 -29.8622 -68.7964 -172.6187 -79.4436 15.2695 9.8305 -37.1395 2.9917 -11962.4102 -2250.2466 -915.8653 -292.6054 112.6433 -241.4708 -15.3070 102.4703 -10.9734 -2330.7749 -2181.8014 -526.3930 -27.7007 25.5272 -16.5558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2119.4621385 4.116E-9 5.257E-6 -4.5580994,-3.5604981,8.1185975,4.7816807,21.4930189,2.1881293 C01 [X(C14H16Cl1O5P1S1)] -1.5618591 -3.6873716 2.7831149 0.000004371 -0.000006740 -0.000000708 0.000002250 -0.000002814 -0.000006417 -0.000008432 0.000026918 -0.000003984 0.000010329 -0.000011654 0.000000151 0.000004002 -0.000003424 -0.000005777 0.000008296 0.000002087 -0.000000693 -0.000003083 -0.000012160 0.000005856 0.000003037 -0.000009526 -0.000005483 -0.000000538 0.000001976 -0.000000102 -0.000004836 -0.000008128 0.000003318 0.000004555 -0.000005038 0.000000882 -0.000011535 0.000000925 0.000001393 0.000008792 -0.000003428 -0.000002255 -0.000002355 0.000001904 0.000001945 0.000003522 0.000002638 0.000000471 -0.000004583 -0.000003160 -0.000004095 0.000000219 -0.000000633 -0.000000241 -0.000000413 -0.000008576 0.000000509 -0.000005582 0.000010306 0.000001485 0.000003288 0.000006413 -0.000004182 -0.000001040 0.000008772 0.000002070 -0.000001926 -0.000006541 0.000000828 0.000002157 -0.000001187 0.000000512 -0.000000839 0.000002128 0.000000928 -0.000000773 0.000005620 0.000002243 0.000000192 -0.000002510 -0.000000329 -0.000002277 -0.000001515 0.000000954 0.000001995 0.000000421 -0.000000562 -0.000000882 0.000008699 -0.000000507 -0.000001601 0.000006040 0.000001581 -0.000001583 -0.000001041 0.000001399 -0.000001886 -0.000002366 0.000001741 -0.000003111 0.000010781 0.000003766 -0.000000346 0.000007664 0.000002168 -0.000001525 0.000007900 0.000004545 0.000000718 -0.000006684 -0.000001931 0.000001051 -0.000007101 0.000000231 0.000000373 -0.000006967 -0.000001707 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9685,1.1126,-.3391;-2.9027,2.2883,.8778;-3.0515,.5356,.0572;-1.9107,-.5472,.5321;2.1663,.8977,-1.4524;-4.3557,-.3436,.3288;-2.9817,.5822,-1.5329;3.9946,1.5585,-2.5027;2.2086,.104,.8287;1.5126,.4035,-.3504;3.643,.322,.876;-.5501,-.283,.6037;.1426,.2173,-.4874;1.4596,-.4037,1.9096;.0942,-.5935,1.8038;4.2441,.8076,-.2481;4.3797,.0038,2.1391;3.522,1.1205,-1.4705;-4.7755,-.7211,1.688;-2.9745,-.6402,-2.3641;-6.0405,-1.5329,1.5556;-2.4166,-.2587,-3.7128;-.3448,.4487,-1.4247;1.9532,-.6472,2.8403;-.4862,-.9798,2.6315;5.4404,.2281,2.0706;4.2612,-1.0569,2.3789;3.9539,.5731,2.9698;-4.936,.1956,2.2589;-3.9661,-1.2959,2.142;-4.0037,-.9961,-2.4245;-2.3575,-1.3905,-1.8668;-6.3778,-1.8316,2.5517;-6.8316,-.9459,1.0834;-5.8636,-2.4348,.965;-3.0244,.5195,-4.1803;-2.4225,-1.1385,-4.3621;-1.3882,.0982,-3.621; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization Coumaphos CONF144 water EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9685,1.1126,-.3391;-2.9027,2.2883,.8778;-3.0515,.5356,.0572;-1.9107,-.5472,.5321;2.1663,.8977,-1.4524;-4.3557,-.3436,.3288;-2.9817,.5822,-1.5329;3.9946,1.5585,-2.5027;2.2086,.104,.8287;1.5126,.4035,-.3504;3.643,.322,.876;-.5501,-.283,.6037;.1426,.2173,-.4874;1.4596,-.4037,1.9096;.0942,-.5935,1.8038;4.2441,.8076,-.2481;4.3797,.0038,2.1391;3.522,1.1205,-1.4705;-4.7755,-.7211,1.688;-2.9745,-.6402,-2.3641;-6.0405,-1.5329,1.5556;-2.4166,-.2587,-3.7128;-.3448,.4487,-1.4247;1.9532,-.6472,2.8403;-.4862,-.9798,2.6315;5.4404,.2281,2.0706;4.2612,-1.0569,2.3789;3.9539,.5731,2.9698;-4.936,.1956,2.2589;-3.9661,-1.2959,2.142;-4.0037,-.9961,-2.4245;-2.3575,-1.3905,-1.8668;-6.3778,-1.8316,2.5517;-6.8316,-.9459,1.0834;-5.8636,-2.4348,.965;-3.0244,.5195,-4.1803;-2.4225,-1.1385,-4.3621;-1.3882,.0982,-3.621; Optimization Coumaphos CONF144 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 35 32 31 16 16 16 16 16 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 1 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7536 1.941 1.643 1.5962 1.5923 1.3878 1.3733 1.374 1.4717 1.4783 1.2167 1.4016 1.4516 1.4097 1.3894 1.3641 1.4965 1.3859 1.3971 1.0815 1.3826 1.0812 1.0822 1.4538 1.0862 1.0938 1.0934 1.5089 1.0918 1.0916 1.5086 1.0906 1.0913 1.0933 1.0924 1.0925 1.0925 1.0935 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.8142 119.2123 113.1017 98.9273 106.113 102.8197 124.7628 122.592 122.1057 122.5109 119.0814 117.2689 123.6492 121.0346 116.007 122.9571 117.5151 118.8197 123.6651 121.2072 117.0087 121.737 117.6207 120.0782 122.2964 121.031 119.9024 119.0662 119.3842 119.276 121.3396 122.5453 114.0396 123.415 112.5509 109.7485 109.8018 108.6566 108.7016 107.2288 116.9235 116.3604 126.7161 107.2219 108.0274 107.9234 111.9794 112.0149 109.4888 107.1748 107.2391 108.3628 112.4569 111.8526 109.541 109.0123 110.854 110.846 108.496 108.4763 109.0925 110.9127 108.9851 110.8317 108.4214 109.0919 108.5328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -47.0432 -175.1344 78.6551 -57.5855 67.4834 176.3801 175.409 48.6716 -54.7075 -53.9125 128.5402 0.2949 -179.3158 179.8736 -0.1814 179.6186 58.7581 -59.5364 -160.1189 78.9152 -39.2492 -0.0469 179.5361 -179.7789 -0.196 -0.2971 179.8358 179.4168 -0.4503 -0.1026 -179.8745 -179.8213 0.4068 179.8566 0.6291 0.2542 -178.9733 -179.708 0.419 0.1521 -179.7209 -178.5499 60.3118 -57.3167 1.5918 -119.5466 122.8249 -177.4475 1.7617 -0.017 179.1922 177.2646 -2.6195 -0.2688 179.8472 0.3277 -179.7906 -179.8985 -0.0168 179.9279 -0.1334 -0.1893 179.7494 179.8735 -60.7646 60.5407 -61.7998 57.5621 178.8675 61.6534 -178.9847 -57.6793 -59.2364 -178.5251 62.0983 58.37 -60.9188 179.7047 -177.8704 62.8408 -56.5357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00127 0.00241 0.00284 0.00295 0.00352 0.00500 0.00631 0.00720 0.01011 0.01415 0.01646 0.01719 0.01836 0.01879 0.02136 0.02263 0.02386 0.02585 0.02689 0.02862 0.02982 0.04272 0.04279 0.04413 0.04425 0.04432 0.04497 0.05274 0.05706 0.05832 0.06210 0.06297 0.09294 0.09404 0.10502 0.10857 0.11079 0.11318 0.12092 0.12136 0.12150 0.12386 0.12407 0.12416 0.12951 0.13186 0.13413 0.13584 0.14188 0.14287 0.14892 0.14968 0.15396 0.16360 0.16443 0.16469 0.17635 0.18056 0.19526 0.19650 0.20053 0.20704 0.21168 0.22241 0.23748 0.23864 0.24669 0.25204 0.26657 0.26890 0.27442 0.28523 0.29257 0.30162 0.31555 0.31670 0.31846 0.33354 0.33386 0.33436 0.33490 0.33504 0.33594 0.33627 0.33662 0.33701 0.34303 0.34315 0.34512 0.34869 0.34948 0.35320 0.35745 0.36327 0.36499 0.36965 0.37708 0.38782 0.40005 0.42117 0.42551 0.45324 0.46602 0.49372 0.52436 0.54870 0.78235 Angle between quadratic step and forces= 70.82 degrees. 1 2 0.00100470 0.00000040 0.00000017 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 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 3.31382 3.66790 3.10473 3.01637 3.00901 2.62257 2.59514 2.59653 2.78116 2.79358 2.29928 2.64858 2.74319 2.66388 2.62554 2.57780 2.82797 2.61889 2.64016 2.04375 2.61277 2.04322 2.04503 2.74733 2.05269 2.06705 2.06626 2.85139 2.06326 2.06279 2.85091 2.06095 2.06224 2.06601 2.06441 2.06447 2.06450 2.06634 2.06442 2.00388 2.08065 1.97400 1.72661 1.85202 1.79454 2.17752 2.13963 2.13115 2.13822 2.07836 2.04673 2.15808 2.11245 2.02470 2.14601 2.05102 2.07379 2.15836 2.11546 2.04219 2.12471 2.05287 2.09576 2.13447 2.11239 2.09269 2.07810 2.08365 2.08176 2.11778 2.13882 1.99037 2.15400 1.96438 1.91547 1.91640 1.89642 1.89720 1.87150 2.04070 2.03087 2.21161 1.87137 1.88543 1.88362 1.95441 1.95503 1.91094 1.87055 1.87168 1.89129 1.96274 1.95220 1.91185 1.90262 1.93477 1.93463 1.89361 1.89327 1.90402 1.93579 1.90215 1.93438 1.89231 1.90401 1.89425 -0.82106 -3.05667 1.37279 -1.00506 1.17781 3.07841 3.06146 0.84948 -0.95483 -0.94095 2.24345 0.00515 -3.12965 3.13939 -0.00317 3.13494 1.02552 -1.03911 -2.79460 1.37733 -0.68503 -0.00082 3.13350 -3.13773 -0.00342 -0.00519 3.13873 3.13141 -0.00786 -0.00179 -3.13940 -3.13847 0.00710 3.13909 0.01098 0.00444 -3.12367 -3.13650 0.00731 0.00265 -3.13672 -3.11628 1.05264 -1.00037 0.02778 -2.08648 2.14370 -3.09704 0.03075 -0.00030 3.12749 3.09385 -0.04572 -0.00469 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1.01862 -1.06337 3.13633 -3.10457 1.09662 -0.98687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.004626 0.001005 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.405212e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 965 626 94 94 2284.5385975213 38 38 38 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 -0.0413088203 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.031147 0.000000 9.047144 1.940971 0.000000 8.099141 3.023789 1.642954 0.000000 3.967704 5.749581 5.443810 4.758941 0.000000 10.447848 3.056029 1.596194 2.461920 6.873901 0.000000 9.045100 2.954332 1.592301 2.585886 5.158308 2.492217 0.000000 2.962533 7.715689 7.566104 6.965313 2.209604 9.020145 7.110705 0.000000 4.064237 5.558657 5.333856 4.180990 2.415569 6.598557 5.722361 4.050084 0.000000 4.512046 4.955328 4.584127 3.660782 1.373291 5.954556 4.650705 3.482323 1.401570 0.000000 2.740373 6.834634 6.747758 5.631812 2.816649 8.045024 7.053913 3.614989 1.451635 2.459564 0.000000 6.732734 3.495867 2.688019 1.387807 3.605602 3.815997 3.350546 5.804722 2.794840 2.374096 4.245313 0.000000 5.896230 3.927576 3.255724 2.416539 2.342981 4.606045 3.314724 4.549500 2.452242 1.389378 3.758053 1.385856 0.000000 5.261773 5.228833 4.966241 3.643778 3.673685 6.026669 5.705116 5.453852 1.409667 2.400417 2.522333 2.399824 2.804630 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10.519198 3.946547 2.921865 2.716091 7.438924 2.084783 4.242797 9.648453 6.466177 6.254266 7.881535 3.880872 5.107318 5.503470 4.134421 8.805916 8.446428 8.658018 1.091580 4.660258 2.168663 6.144577 5.373890 5.995565 3.528337 9.529369 8.234196 8.179579 1.782941 0.000000 10.403898 4.785812 3.067812 3.650146 6.526889 2.851422 2.080962 8.396671 7.098332 6.057233 8.432255 4.648153 4.734582 6.998810 5.901984 8.718693 9.597329 7.875672 4.193315 1.090608 4.503114 2.173109 4.058843 7.957675 6.159267 10.530647 9.559589 9.740909 4.921769 4.576520 0.000000 8.827399 4.621991 2.809424 2.581703 5.086525 3.147928 2.095885 7.032089 5.508969 4.527208 6.816307 3.255170 3.276937 5.459436 4.485443 7.143735 7.961290 6.405564 4.350921 1.091290 5.029594 2.166221 2.762070 6.425823 4.889283 8.884231 7.870526 8.190431 5.117162 4.320486 1.782280 0.000000 13.017599 5.643774 4.784446 5.067942 9.822622 3.353246 5.834750 12.026063 8.968965 8.699223 10.385712 6.336798 7.479967 7.992281 6.631667 11.297311 10.920818 11.086049 2.132333 6.096461 1.093288 7.576935 7.576867 8.419782 5.953421 12.005971 10.668619 10.616177 2.504821 2.504262 5.576514 5.989998 0.000000 13.042389 5.092958 4.187716 4.967702 9.528409 2.657413 4.899122 11.676344 9.104516 8.573304 10.553079 6.334511 7.242864 8.349875 6.972035 11.292370 11.300905 10.862293 2.154942 5.182191 1.092440 6.554980 7.093185 8.963758 6.531597 12.367429 11.168758 11.054130 2.505610 3.074781 4.506067 5.377533 1.773835 0.000000 12.421152 5.575112 4.189913 4.401845 9.023802 2.655468 4.862848 11.187280 8.463171 8.012159 9.898688 5.744033 6.724409 7.658171 6.292013 10.684126 10.594909 10.327750 2.154866 4.759212 1.092472 6.204809 6.669515 8.235024 5.814740 11.665913 10.315558 10.461925 3.074648 2.506616 4.125304 4.626238 1.773641 1.779795 0.000000 9.796974 5.359808 4.237614 4.958301 5.876099 4.780133 2.648498 7.291124 7.255867 5.938544 8.370209 5.445415 4.874304 7.618803 6.839174 8.269004 9.747994 7.110565 6.248367 2.155485 6.797751 1.092485 3.844294 8.684857 7.422361 10.526692 9.929221 9.991250 6.724788 6.644854 2.517659 3.073326 7.879914 6.659420 6.577455 0.000000 9.573969 6.279244 4.767381 4.956224 5.802516 5.135564 3.358238 7.204814 7.066451 5.827163 8.146203 5.375489 4.840532 7.412463 6.681970 8.071840 9.478424 6.985748 6.504917 2.131890 6.947266 1.093458 3.932389 8.441662 7.258425 10.250386 9.493132 9.866351 7.206606 6.686609 2.504934 2.508860 7.995358 7.009287 6.473009 1.773179 0.000000 8.119174 5.227658 4.060366 4.235234 4.239838 4.960095 2.670884 5.688305 5.721564 4.382253 6.751718 4.323774 3.489492 6.240918 5.666044 6.603139 8.152085 5.457034 6.350582 2.154442 7.148515 1.092442 2.456589 7.312176 6.408520 8.890398 8.321575 8.497179 6.868014 6.465375 3.077322 2.496648 8.168404 7.269902 6.890353 1.779801 1.774386 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.106,.0515,.121;-2.6315,-.4226,2.3558;-2.9323,.1195,.5165;-1.9371,-.5884,-.5826;2.3556,1.3466,.1071;-4.3345,-.2071,-.1726;-2.7878,1.6899,.2964;4.2891,2.3745,.4028;2.2113,-1.0292,-.3048;1.6044,.2225,-.1336;3.6573,-1.1289,-.2258;-.5605,-.7002,-.4469;.2296,.4117,-.2023;1.3648,-2.1289,-.5526;-.0071,-1.9713,-.6204;4.3563,.0189,.008;4.2989,-2.4688,-.4058;3.7269,1.317,.1879;-4.8521,-1.5806,-.2801;-2.8759,2.3164,-1.0397;-6.1903,-1.5008,-.9726;-2.2211,3.6719,-.9402;-.1881,1.4017,-.0794;1.7877,-3.1145,-.6892;-.6617,-2.8125,-.807;5.3795,-2.4306,-.3023;4.0561,-2.8649,-1.3961;3.9008,-3.1721,.3307;-4.9378,-1.9893,.7287;-4.1304,-2.1678,-.8509;-3.9338,2.3827,-1.2964;-2.3661,1.6706,-1.7565;-6.6016,-2.5091,-1.0701;-6.8918,-.8948,-.3946;-6.086,-1.0713,-1.9717;-2.7201,4.2921,-.192;-2.2932,4.1738,-1.909;-1.1652,3.5748,-.6772; 0.4696222 0.1013204 0.0913465 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= 604 RedAO= T EigKep= 1.33D-06 NBF= 604 NBsUse= 600 1.00D-06 EigRej= 9.30D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.46213845026 -2119.46213845 1 2.113549263164e+03 -9.568630230902e+03 3.051107105078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.76D-14 1.00D-09 XBig12= 3.66D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.76D-14 1.00D-09 XBig12= 5.17D+01 1.03D+00. 114 vectors produced by pass 2 Test12= 4.76D-14 1.00D-09 XBig12= 5.39D-01 8.11D-02. 114 vectors produced by pass 3 Test12= 4.76D-14 1.00D-09 XBig12= 3.27D-03 5.51D-03. 114 vectors produced by pass 4 Test12= 4.76D-14 1.00D-09 XBig12= 1.34D-05 4.46D-04. 102 vectors produced by pass 5 Test12= 4.76D-14 1.00D-09 XBig12= 3.15D-08 1.55D-05. 46 vectors produced by pass 6 Test12= 4.76D-14 1.00D-09 XBig12= 5.18D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 4.76D-14 1.00D-09 XBig12= 7.32D-14 4.55D-08. 2 vectors produced by pass 8 Test12= 4.76D-14 1.00D-09 XBig12= 1.24D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.881 42.277 364.686 18.264 14.200 256.391 441.668 45.382 386.613 24.991 15.653 278.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53369S 2024-09-17T19:01:15.000 -101.56866 -88.81876 -77.21602 -19.21078 -19.18230 -19.16796 -19.16759 -19.12985 -10.33329 -10.27032 -10.26644 -10.25600 -10.23690 -10.23346 -10.23308 -10.21133 -10.19932 -10.19556 -10.19038 -10.17532 -10.16146 -10.16116 -9.48316 -7.90677 -7.24792 -7.23803 -7.23746 -6.69600 -5.87133 -5.86331 -5.86322 -4.85877 -4.85795 -4.85598 -1.14418 -1.11580 -1.06549 -1.05510 -1.04820 -0.90606 -0.88491 -0.83010 -0.79547 -0.78303 -0.76575 -0.75856 -0.73834 -0.73314 -0.67568 -0.66799 -0.64230 -0.63236 -0.62304 -0.61195 -0.56745 -0.54696 -0.54085 -0.53374 -0.52499 -0.50028 -0.49019 -0.48761 -0.47733 -0.47488 -0.46416 -0.45620 -0.44980 -0.43739 -0.43528 -0.43176 -0.42420 -0.41580 -0.41150 -0.40315 -0.40099 -0.38721 -0.38640 -0.38404 -0.37858 -0.37354 -0.37082 -0.36147 -0.35577 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2.55690 2.55839 2.56472 2.57328 2.58511 2.59014 2.60564 2.61761 2.62227 2.63884 2.64148 2.65149 2.65934 2.66412 2.68012 2.68966 2.71157 2.71221 2.72009 2.74025 2.74808 2.75183 2.76292 2.79802 2.80606 2.80926 2.82165 2.83028 2.83866 2.84658 2.85553 2.88442 2.88789 2.89424 2.89782 2.90964 2.91279 2.91966 2.93221 2.95260 2.96614 2.98153 2.98848 3.03197 3.05536 3.06399 3.07409 3.08647 3.09030 3.10006 3.10366 3.11964 3.17259 3.18342 3.19519 3.20361 3.21454 3.24799 3.26826 3.27450 3.30965 3.32114 3.34454 3.38735 3.42903 3.44606 3.47628 3.51189 3.51754 3.56853 3.64451 3.65186 3.69608 3.76884 3.80000 3.80999 3.81430 3.82089 3.82370 3.82548 3.83544 3.83921 3.95395 3.96738 3.98747 4.06333 4.12065 4.14816 4.18941 4.22393 4.23119 4.26507 4.33683 4.52682 4.83733 4.97790 5.03835 5.04151 5.05744 5.08941 5.10513 5.12273 5.19380 5.23232 5.34616 5.43477 5.48505 5.67327 5.68722 5.98591 7.23702 7.99752 9.78687 13.94274 13.99049 14.04295 17.36518 17.38092 17.50437 23.52030 23.70067 23.85053 23.85491 23.86491 23.91474 23.93754 23.96506 23.97222 23.98216 24.01778 24.07736 24.09701 24.17304 25.82626 26.17419 26.65262 49.89916 49.90539 49.93255 49.95416 50.02953 163.35670 189.19991 215.78256 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 Cl S P O O O O O C 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 0.381661 -0.234534 0.024812 -0.172059 -0.143093 -0.132583 -0.051309 -0.401016 1.020647 -0.604253 0.364997 -0.279068 -0.068211 -0.398357 -0.171035 -0.622035 -0.479569 0.360604 -0.141300 -0.221649 -0.478455 -0.567705 0.206479 0.191265 0.178380 0.181602 0.208600 0.205018 0.210493 0.211664 0.207686 0.210043 0.172764 0.163871 0.160634 0.168280 0.171581 0.165155 -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 19 20 21 22 Cl S P O O O O O C C C C C C C C C C C C C C 0.381661 -0.234534 0.024812 -0.172059 -0.143093 -0.132583 -0.051309 -0.401016 1.020647 -0.604253 0.364997 -0.279068 0.138268 -0.207091 0.007344 -0.622035 0.115650 0.360604 0.280856 0.196079 0.018813 -0.062690 -0.00000 -2.07216341e+00 -3.22824328e+00 -3.01105140e+00 4.41880839e+02 4.22771146e+01 3.64685734e+02 1.82638918e+01 1.42000522e+01 2.56390680e+02 -9.6982 -5.3956 -0.0012 -0.0010 0.0019 10.7793 15.1577 24.4440 31.3467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9983 23.9015 31.0529 42.2438 48.5400 65.0528 68.0941 85.3243 91.9466 118.2359 120.3181 137.7027 149.2466 190.5634 220.6432 229.5781 258.6758 265.5629 268.9179 278.2187 291.9506 303.9356 309.0539 335.4606 353.4198 368.7217 370.1046 416.5073 440.2862 465.1759 467.0653 474.3276 529.2429 549.8627 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Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] 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 0 346.6385609999998 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oldchk=opt-b3lyp-pople.chk #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 Coumaphos CONF144 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 35 32 31 16 16 16 16 16 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 1 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 965 626 94 94 2284.5385975213 38 38 38 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 -0.0413088203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.031147 0.000000 9.047144 1.940971 0.000000 8.099141 3.023789 1.642954 0.000000 3.967704 5.749581 5.443810 4.758941 0.000000 10.447848 3.056029 1.596194 2.461920 6.873901 0.000000 9.045100 2.954332 1.592301 2.585886 5.158308 2.492217 0.000000 2.962533 7.715689 7.566104 6.965313 2.209604 9.020145 7.110705 0.000000 4.064237 5.558657 5.333856 4.180990 2.415569 6.598557 5.722361 4.050084 0.000000 4.512046 4.955328 4.584127 3.660782 1.373291 5.954556 4.650705 3.482323 1.401570 0.000000 2.740373 6.834634 6.747758 5.631812 2.816649 8.045024 7.053913 3.614989 1.451635 2.459564 0.000000 6.732734 3.495867 2.688019 1.387807 3.605602 3.815997 3.350546 5.804722 2.794840 2.374096 4.245313 0.000000 5.896230 3.927576 3.255724 2.416539 2.342981 4.606045 3.314724 4.549500 2.452242 1.389378 3.758053 1.385856 0.000000 5.261773 5.228833 4.966241 3.643778 3.673685 6.026669 5.705116 5.453852 1.409667 2.400417 2.522333 2.399824 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0.000000 2.620627 8.676025 8.732672 7.550228 4.855812 9.966146 9.167436 4.977433 3.464367 4.617278 2.160145 6.188628 5.883020 4.033789 5.415523 2.672686 1.086238 4.125039 10.266941 9.551473 11.626507 9.768108 6.762702 3.676756 6.074348 0.000000 3.874147 8.047668 7.835945 6.462445 4.784129 8.886158 8.393413 5.544485 2.822073 4.139675 2.131239 5.186487 5.177143 2.914794 4.231998 3.221484 1.093835 4.483952 9.069266 8.661757 10.345502 9.074116 6.160376 2.389026 4.754770 1.771036 0.000000 3.911311 7.371000 7.586884 6.449163 4.780866 8.767333 8.269103 5.560635 2.801906 4.124661 2.131597 5.159313 5.158055 2.880959 4.197437 3.239478 1.093417 4.494777 8.917430 8.827611 10.311339 9.270006 6.148734 2.347095 4.716024 1.771194 1.760831 0.000000 11.247217 3.228208 2.917999 3.561784 8.044218 2.086300 4.283304 10.212027 7.286945 6.959607 8.690680 4.712203 5.773618 6.433114 5.111996 9.535917 9.318509 9.289926 1.091832 5.090993 2.168420 6.497341 5.891711 6.964913 4.617470 10.378131 9.282899 8.926325 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3.844294 8.684857 7.422361 10.526692 9.929221 9.991250 6.724788 6.644854 2.517659 3.073326 7.879914 6.659420 6.577455 0.000000 9.573969 6.279244 4.767381 4.956224 5.802516 5.135564 3.358238 7.204814 7.066451 5.827163 8.146203 5.375489 4.840532 7.412463 6.681970 8.071840 9.478424 6.985748 6.504917 2.131890 6.947266 1.093458 3.932389 8.441662 7.258425 10.250386 9.493132 9.866351 7.206606 6.686609 2.504934 2.508860 7.995358 7.009287 6.473009 1.773179 0.000000 8.119174 5.227658 4.060366 4.235234 4.239838 4.960095 2.670884 5.688305 5.721564 4.382253 6.751718 4.323774 3.489492 6.240918 5.666044 6.603139 8.152085 5.457034 6.350582 2.154442 7.148515 1.092442 2.456589 7.312176 6.408520 8.890398 8.321575 8.497179 6.868014 6.465375 3.077322 2.496648 8.168404 7.269902 6.890353 1.779801 1.774386 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.106,.0515,.121;-2.6315,-.4226,2.3558;-2.9323,.1195,.5165;-1.9371,-.5884,-.5826;2.3556,1.3466,.1071;-4.3345,-.2071,-.1726;-2.7878,1.6899,.2964;4.2891,2.3745,.4028;2.2113,-1.0292,-.3048;1.6044,.2225,-.1336;3.6573,-1.1289,-.2258;-.5605,-.7002,-.4469;.2296,.4117,-.2023;1.3648,-2.1289,-.5526;-.0071,-1.9713,-.6204;4.3563,.0189,.008;4.2989,-2.4688,-.4058;3.7269,1.317,.1879;-4.8521,-1.5806,-.2801;-2.8759,2.3164,-1.0397;-6.1903,-1.5008,-.9726;-2.2211,3.6719,-.9402;-.1881,1.4017,-.0794;1.7877,-3.1145,-.6892;-.6617,-2.8125,-.807;5.3795,-2.4306,-.3023;4.0561,-2.8649,-1.3961;3.9008,-3.1721,.3307;-4.9378,-1.9893,.7287;-4.1304,-2.1678,-.8509;-3.9338,2.3827,-1.2964;-2.3661,1.6706,-1.7565;-6.6016,-2.5091,-1.0701;-6.8918,-.8948,-.3946;-6.086,-1.0713,-1.9717;-2.7201,4.2921,-.192;-2.2932,4.1738,-1.909;-1.1652,3.5748,-.6772; 0.4696222 0.1013204 0.0913465 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= 604 RedAO= T EigKep= 1.33D-06 NBF= 604 NBsUse= 600 1.00D-06 EigRej= 9.30D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.46213845031 -2119.46213845 1 2.113549262907e+03 -9.568630229828e+03 3.051107104262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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. PT511.800S 2024-09-17T19:02:21.000 -101.56866 -88.81876 -77.21602 -19.21078 -19.18230 -19.16796 -19.16759 -19.12985 -10.33329 -10.27032 -10.26644 -10.25600 -10.23690 -10.23346 -10.23308 -10.21133 -10.19932 -10.19556 -10.19038 -10.17532 -10.16146 -10.16116 -9.48316 -7.90677 -7.24792 -7.23803 -7.23746 -6.69600 -5.87133 -5.86331 -5.86322 -4.85877 -4.85795 -4.85598 -1.14418 -1.11580 -1.06549 -1.05510 -1.04820 -0.90606 -0.88491 -0.83010 -0.79547 -0.78303 -0.76575 -0.75856 -0.73834 -0.73314 -0.67568 -0.66799 -0.64230 -0.63236 -0.62304 -0.61195 -0.56745 -0.54696 -0.54085 -0.53374 -0.52499 -0.50028 -0.49019 -0.48761 -0.47733 -0.47488 -0.46416 -0.45620 -0.44980 -0.43739 -0.43528 -0.43176 -0.42420 -0.41580 -0.41150 -0.40315 -0.40099 -0.38721 -0.38640 -0.38404 -0.37858 -0.37354 -0.37082 -0.36147 -0.35577 -0.35095 -0.34664 -0.33078 -0.32927 -0.32225 -0.31262 -0.30326 -0.26995 -0.26046 -0.25875 -0.24525 -0.08375 -0.03186 -0.02137 -0.00378 -0.00090 0.01035 0.01557 0.01636 0.02466 0.02752 0.02891 0.03149 0.03683 0.04118 0.04445 0.04715 0.04935 0.05139 0.05323 0.05839 0.05980 0.06455 0.06822 0.07157 0.07185 0.07410 0.07959 0.08195 0.08403 0.08789 0.08977 0.09246 0.09461 0.09922 0.10557 0.10757 0.11123 0.11485 0.11540 0.12041 0.12077 0.12557 0.13040 0.13375 0.13511 0.13683 0.14298 0.14949 0.15149 0.15360 0.15756 0.15993 0.16233 0.16271 0.16919 0.17049 0.17262 0.17706 0.17846 0.18122 0.18615 0.18812 0.19100 0.19385 0.19629 0.20009 0.20079 0.20335 0.20711 0.21035 0.21619 0.22035 0.22077 0.22698 0.22847 0.23029 0.23136 0.23886 0.24149 0.24261 0.24545 0.24949 0.25041 0.25531 0.25831 0.26231 0.26469 0.26598 0.27434 0.27589 0.27792 0.27876 0.28724 0.29131 0.29533 0.29732 0.29950 0.30240 0.30647 0.30912 0.31179 0.31788 0.32145 0.32266 0.32648 0.33049 0.33380 0.33885 0.33993 0.34414 0.34788 0.35122 0.35789 0.36133 0.36839 0.36931 0.37404 0.37861 0.38727 0.39493 0.40046 0.41139 0.41501 0.41991 0.42407 0.42674 0.43070 0.43864 0.44008 0.45152 0.45231 0.46245 0.46842 0.47764 0.48455 0.48967 0.49562 0.50473 0.50684 0.51637 0.52371 0.52982 0.54210 0.54359 0.54612 0.55143 0.55771 0.56035 0.57126 0.57338 0.57804 0.58582 0.59232 0.59792 0.60390 0.60967 0.61533 0.62183 0.62335 0.63178 0.63567 0.63894 0.64693 0.65297 0.65953 0.66295 0.66678 0.67269 0.67546 0.67913 0.68870 0.69280 0.69793 0.70217 0.71350 0.72148 0.72528 0.72986 0.73704 0.73762 0.74346 0.74612 0.75572 0.75983 0.77810 0.78209 0.80088 0.80268 0.82376 0.83544 0.84278 0.84620 0.85127 0.85739 0.86044 0.86251 0.86678 0.87382 0.87893 0.89236 0.89885 0.90843 0.91597 0.92498 0.93044 0.93250 0.93870 0.95147 0.95259 0.96078 0.97126 0.97740 0.98369 0.98677 0.99629 1.00175 1.00421 1.01047 1.02034 1.02448 1.03408 1.05118 1.06516 1.07212 1.07940 1.09518 1.09759 1.10550 1.10787 1.11975 1.12063 1.13591 1.14538 1.15254 1.17204 1.18078 1.19548 1.21157 1.21446 1.22436 1.22765 1.23071 1.25227 1.25543 1.26243 1.26902 1.27883 1.29300 1.29796 1.30270 1.31923 1.32294 1.35297 1.36103 1.37964 1.39720 1.40346 1.40506 1.45318 1.45929 1.46308 1.46827 1.48134 1.49541 1.49853 1.50641 1.51849 1.53375 1.53666 1.54133 1.55095 1.55483 1.55940 1.56525 1.56917 1.57937 1.58126 1.58814 1.59123 1.60293 1.61872 1.62445 1.63191 1.64293 1.64532 1.65469 1.66380 1.66927 1.68737 1.69203 1.69690 1.71002 1.71703 1.72440 1.73142 1.73970 1.74539 1.75454 1.75878 1.76785 1.78722 1.79359 1.81042 1.81366 1.82264 1.82756 1.84594 1.84768 1.85042 1.86313 1.86638 1.87711 1.88547 1.90457 1.90727 1.91799 1.92814 1.95292 1.97190 1.97713 1.99111 1.99541 2.00421 2.02133 2.03282 2.03613 2.04268 2.06426 2.07466 2.08267 2.10257 2.11018 2.11535 2.13174 2.16132 2.17886 2.20056 2.20823 2.20946 2.21479 2.25236 2.26579 2.27434 2.28504 2.29186 2.31273 2.32843 2.33952 2.34647 2.36352 2.39343 2.41692 2.45681 2.45904 2.46698 2.47665 2.48851 2.49230 2.50599 2.52396 2.52494 2.54146 2.55690 2.55839 2.56472 2.57328 2.58511 2.59014 2.60564 2.61761 2.62227 2.63884 2.64148 2.65149 2.65934 2.66412 2.68012 2.68966 2.71157 2.71221 2.72009 2.74025 2.74808 2.75183 2.76292 2.79802 2.80606 2.80926 2.82165 2.83028 2.83866 2.84658 2.85553 2.88442 2.88789 2.89424 2.89782 2.90964 2.91279 2.91966 2.93221 2.95260 2.96614 2.98153 2.98848 3.03197 3.05536 3.06399 3.07409 3.08647 3.09030 3.10006 3.10366 3.11964 3.17259 3.18342 3.19519 3.20361 3.21454 3.24799 3.26826 3.27450 3.30965 3.32114 3.34454 3.38735 3.42903 3.44606 3.47628 3.51189 3.51754 3.56853 3.64451 3.65186 3.69608 3.76884 3.80000 3.80999 3.81430 3.82089 3.82370 3.82548 3.83544 3.83921 3.95395 3.96738 3.98747 4.06333 4.12065 4.14816 4.18941 4.22393 4.23119 4.26507 4.33683 4.52682 4.83733 4.97790 5.03835 5.04151 5.05744 5.08941 5.10513 5.12273 5.19380 5.23232 5.34616 5.43477 5.48505 5.67327 5.68722 5.98591 7.23702 7.99752 9.78687 13.94274 13.99049 14.04295 17.36518 17.38092 17.50437 23.52030 23.70067 23.85053 23.85491 23.86491 23.91474 23.93754 23.96506 23.97222 23.98216 24.01778 24.07736 24.09701 24.17304 25.82626 26.17419 26.65262 49.89916 49.90539 49.93255 49.95416 50.02953 163.35670 189.19991 215.78256 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 Cl S P O O O O O C 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 0.381661 -0.234534 0.024811 -0.172059 -0.143093 -0.132583 -0.051309 -0.401016 1.020647 -0.604253 0.364997 -0.279069 -0.068211 -0.398357 -0.171036 -0.622035 -0.479569 0.360604 -0.141300 -0.221650 -0.478455 -0.567705 0.206479 0.191265 0.178380 0.181602 0.208600 0.205018 0.210493 0.211664 0.207686 0.210043 0.172764 0.163871 0.160634 0.168280 0.171581 0.165155 0.00000 -5.2669 -8.2054 -7.6533 12.3952 -160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389 -7.2650 12.9026 -5.6375 -26.8286 10.9473 -3.2389 -242.5902 -49.0319 -29.8622 -68.7964 -172.6188 -79.4436 15.2695 9.8305 -37.1395 2.9917 -11962.4104 -2250.2466 -915.8653 -292.6054 112.6432 -241.4708 -15.3070 102.4703 -10.9734 -2330.7749 -2181.8014 -526.3930 -27.7007 25.5272 -16.5558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Coumaphos CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.4621385 RMSD=6.543e-09 Dipole=-1.5618588,-3.6873715,2.783115 Quadrupole=-4.5580994,-3.5604977,8.118597,4.7816794,21.4930208,2.1881297 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.968546465 1.1125765318 -0.3390653304 0 -2.9026847807 2.2882570448 0.8777568852 0 -3.0514799529 0.5355782088 0.0571805751 0 -1.9106920414 -0.5471879366 0.5320675555 0 2.1662993927 0.8977021944 -1.4523595071 0 -4.3557462912 -0.3435872777 0.32883133 0 -2.9817222071 0.5822290871 -1.5329070762 0 3.9945659932 1.5585008741 -2.5026633442 0 2.2086080653 0.1040081087 0.8287000687 0 1.5125814388 0.403489424 -0.350391449 0 3.643002305 0.3219930435 0.8760341694 0 -0.5501405409 -0.2830245489 0.6036575396 0 0.1425625076 0.2173428035 -0.4873932417 0 1.4595955434 -0.4036652796 1.9096298714 0 0.0941662725 -0.5935000313 1.8038231956 0 4.244068344 0.8076095106 -0.2481081571 0 4.3797475553 0.0037511454 2.1391368769 0 3.5220197029 1.1204805515 -1.4705485274 0 -4.7754526354 -0.7211246599 1.6879840178 0 -2.9745352791 -0.64024776 -2.3640894111 0 -6.0404767904 -1.5328752995 1.5556048033 0 -2.4165798204 -0.2586537893 -3.7128125644 0 -0.3448294558 0.4486892745 -1.4247220157 0 1.9532337662 -0.6471975225 2.8402561339 0 -0.4862104755 -0.9797525127 2.6315257494 0 5.4403539536 0.2280881604 2.0705781007 0 4.2612195693 -1.0568725109 2.3789376475 0 3.9539404652 0.5731468504 2.9698215129 0 -4.9360169952 0.1955822211 2.2589165346 0 -3.9660957526 -1.295881636 2.1420131014 0 -4.0036962439 -0.9960604673 -2.4245201124 0 -2.3575404557 -1.3905051765 -1.8667515514 0 -6.3778283212 -1.8316281163 2.5517065491 0 -6.8315843011 -0.9458894963 1.0833525745 0 -5.8636465232 -2.4347679438 0.9649987203 0 -3.0244351702 0.5194693823 -4.1803167645 0 -2.4224644502 -1.1384688419 -4.3620753672 0 -1.3881697551 0.0982297044 -3.6209574783 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9685,1.1126,-.3391;-2.9027,2.2883,.8778;-3.0515,.5356,.0572;-1.9107,-.5472,.5321;2.1663,.8977,-1.4524;-4.3557,-.3436,.3288;-2.9817,.5822,-1.5329;3.9946,1.5585,-2.5027;2.2086,.104,.8287;1.5126,.4035,-.3504;3.643,.322,.876;-.5501,-.283,.6037;.1426,.2173,-.4874;1.4596,-.4037,1.9096;.0942,-.5935,1.8038;4.2441,.8076,-.2481;4.3797,.0038,2.1391;3.522,1.1205,-1.4705;-4.7755,-.7211,1.688;-2.9745,-.6402,-2.3641;-6.0405,-1.5329,1.5556;-2.4166,-.2587,-3.7128;-.3448,.4487,-1.4247;1.9532,-.6472,2.8403;-.4862,-.9798,2.6315;5.4404,.2281,2.0706;4.2612,-1.0569,2.3789;3.9539,.5731,2.9698;-4.936,.1956,2.2589;-3.9661,-1.2959,2.142;-4.0037,-.9961,-2.4245;-2.3575,-1.3905,-1.8668;-6.3778,-1.8316,2.5517;-6.8316,-.9459,1.0834;-5.8636,-2.4348,.965;-3.0244,.5195,-4.1803;-2.4225,-1.1385,-4.3621;-1.3882,.0982,-3.621; oldchk=opt-b3lyp-pople.chk #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 Coumaphos CONF144 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 35 32 31 16 16 16 16 16 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 1 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 965 626 94 94 2284.5385975213 38 38 38 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 -0.0413088203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.031147 0.000000 9.047144 1.940971 0.000000 8.099141 3.023789 1.642954 0.000000 3.967704 5.749581 5.443810 4.758941 0.000000 10.447848 3.056029 1.596194 2.461920 6.873901 0.000000 9.045100 2.954332 1.592301 2.585886 5.158308 2.492217 0.000000 2.962533 7.715689 7.566104 6.965313 2.209604 9.020145 7.110705 0.000000 4.064237 5.558657 5.333856 4.180990 2.415569 6.598557 5.722361 4.050084 0.000000 4.512046 4.955328 4.584127 3.660782 1.373291 5.954556 4.650705 3.482323 1.401570 0.000000 2.740373 6.834634 6.747758 5.631812 2.816649 8.045024 7.053913 3.614989 1.451635 2.459564 0.000000 6.732734 3.495867 2.688019 1.387807 3.605602 3.815997 3.350546 5.804722 2.794840 2.374096 4.245313 0.000000 5.896230 3.927576 3.255724 2.416539 2.342981 4.606045 3.314724 4.549500 2.452242 1.389378 3.758053 1.385856 0.000000 5.261773 5.228833 4.966241 3.643778 3.673685 6.026669 5.705116 5.453852 1.409667 2.400417 2.522333 2.399824 2.804630 0.000000 6.481590 4.259488 3.771030 2.374650 4.137650 4.694654 4.687984 6.195971 2.430689 2.765236 3.780629 1.397113 2.430942 1.382617 0.000000 1.753597 7.384847 7.306999 6.350215 2.403219 8.695684 7.342585 2.389374 2.407835 2.763113 1.364111 4.989932 4.150665 3.725092 4.836860 0.000000 3.145674 7.735882 7.735666 6.515814 4.312464 8.927861 8.246804 4.910389 2.537941 3.818139 1.496496 5.171434 4.989791 2.957355 4.339971 2.522605 0.000000 2.695517 6.939385 6.773992 6.025442 1.374023 8.212214 6.526275 1.216726 2.836338 2.409703 2.481667 4.780653 3.633591 4.242902 5.040776 1.453824 3.874611 0.000000 11.086248 3.635946 2.685313 3.094067 7.789113 1.471728 3.910286 9.983559 7.084936 6.705155 8.521604 4.384171 5.458925 6.247058 4.872668 9.350788 9.194927 9.067298 0.000000 9.335514 4.369310 2.692775 3.086770 5.442860 3.040982 1.478298 7.309040 6.132927 5.027781 7.430754 3.848743 3.738148 6.162967 5.175965 7.660412 8.647500 6.789978 4.434991 0.000000 12.442059 4.990618 3.931651 4.367417 9.072306 2.399520 4.834103 11.257363 8.441278 8.026893 9.882921 5.710702 6.742928 7.592861 6.211110 10.700613 10.549067 10.374933 1.508890 5.055767 0.000000 9.141815 5.272227 3.904709 4.284645 5.239236 4.483577 2.403842 6.772688 6.492243 5.213695 7.623201 4.702776 4.144769 6.830639 6.070357 7.583227 8.972415 6.495901 5.911579 1.508636 6.520160 0.000000 6.440350 3.902312 3.086996 2.696799 2.551107 4.448607 2.642488 4.606950 3.422975 2.146207 4.605685 2.166075 1.081507 3.885918 3.420874 4.750919 5.934702 3.925038 5.539659 2.997257 6.726763 3.166677 0.000000 5.415499 6.004019 5.847361 4.501962 4.567128 6.797254 6.707446 6.130166 2.162379 3.387971 2.766372 3.376667 3.885770 1.081227 2.129133 4.111250 2.608308 4.916179 6.827036 7.167159 8.144579 7.885997 4.967102 0.000000 7.407168 4.426617 3.937523 2.573710 5.219077 4.547572 5.099987 7.271863 3.418591 3.847123 4.671904 2.145173 3.399419 2.153874 1.082183 5.819149 4.988715 6.107692 4.399404 5.591350 5.684490 6.670603 4.302741 2.470840 0.000000 2.620627 8.676025 8.732672 7.550228 4.855812 9.966146 9.167436 4.977433 3.464367 4.617278 2.160145 6.188628 5.883020 4.033789 5.415523 2.672686 1.086238 4.125039 10.266941 9.551473 11.626507 9.768108 6.762702 3.676756 6.074348 0.000000 3.874147 8.047668 7.835945 6.462445 4.784129 8.886158 8.393413 5.544485 2.822073 4.139675 2.131239 5.186487 5.177143 2.914794 4.231998 3.221484 1.093835 4.483952 9.069266 8.661757 10.345502 9.074116 6.160376 2.389026 4.754770 1.771036 0.000000 3.911311 7.371000 7.586884 6.449163 4.780866 8.767333 8.269103 5.560635 2.801906 4.124661 2.131597 5.159313 5.158055 2.880959 4.197437 3.239478 1.093417 4.494777 8.917430 8.827611 10.311339 9.270006 6.148734 2.347095 4.716024 1.771194 1.760831 0.000000 11.247217 3.228208 2.917999 3.561784 8.044218 2.086300 4.283304 10.212027 7.286945 6.959607 8.690680 4.712203 5.773618 6.433114 5.111996 9.535917 9.318509 9.289926 1.091832 5.090993 2.168420 6.497341 5.891711 6.964913 4.617470 10.378131 9.282899 8.926325 0.000000 10.519198 3.946547 2.921865 2.716091 7.438924 2.084783 4.242797 9.648453 6.466177 6.254266 7.881535 3.880872 5.107318 5.503470 4.134421 8.805916 8.446428 8.658018 1.091580 4.660258 2.168663 6.144577 5.373890 5.995565 3.528337 9.529369 8.234196 8.179579 1.782941 0.000000 10.403898 4.785812 3.067812 3.650146 6.526889 2.851422 2.080962 8.396671 7.098332 6.057233 8.432255 4.648153 4.734582 6.998810 5.901984 8.718693 9.597329 7.875672 4.193315 1.090608 4.503114 2.173109 4.058843 7.957675 6.159267 10.530647 9.559589 9.740909 4.921769 4.576520 0.000000 8.827399 4.621991 2.809424 2.581703 5.086525 3.147928 2.095885 7.032089 5.508969 4.527208 6.816307 3.255170 3.276937 5.459436 4.485443 7.143735 7.961290 6.405564 4.350921 1.091290 5.029594 2.166221 2.762070 6.425823 4.889283 8.884231 7.870526 8.190431 5.117162 4.320486 1.782280 0.000000 13.017599 5.643774 4.784446 5.067942 9.822622 3.353246 5.834750 12.026063 8.968965 8.699223 10.385712 6.336798 7.479967 7.992281 6.631667 11.297311 10.920818 11.086049 2.132333 6.096461 1.093288 7.576935 7.576867 8.419782 5.953421 12.005971 10.668619 10.616177 2.504821 2.504262 5.576514 5.989998 0.000000 13.042389 5.092958 4.187716 4.967702 9.528409 2.657413 4.899122 11.676344 9.104516 8.573304 10.553079 6.334511 7.242864 8.349875 6.972035 11.292370 11.300905 10.862293 2.154942 5.182191 1.092440 6.554980 7.093185 8.963758 6.531597 12.367429 11.168758 11.054130 2.505610 3.074781 4.506067 5.377533 1.773835 0.000000 12.421152 5.575112 4.189913 4.401845 9.023802 2.655468 4.862848 11.187280 8.463171 8.012159 9.898688 5.744033 6.724409 7.658171 6.292013 10.684126 10.594909 10.327750 2.154866 4.759212 1.092472 6.204809 6.669515 8.235024 5.814740 11.665913 10.315558 10.461925 3.074648 2.506616 4.125304 4.626238 1.773641 1.779795 0.000000 9.796974 5.359808 4.237614 4.958301 5.876099 4.780133 2.648498 7.291124 7.255867 5.938544 8.370209 5.445415 4.874304 7.618803 6.839174 8.269004 9.747994 7.110565 6.248367 2.155485 6.797751 1.092485 3.844294 8.684857 7.422361 10.526692 9.929221 9.991250 6.724788 6.644854 2.517659 3.073326 7.879914 6.659420 6.577455 0.000000 9.573969 6.279244 4.767381 4.956224 5.802516 5.135564 3.358238 7.204814 7.066451 5.827163 8.146203 5.375489 4.840532 7.412463 6.681970 8.071840 9.478424 6.985748 6.504917 2.131890 6.947266 1.093458 3.932389 8.441662 7.258425 10.250386 9.493132 9.866351 7.206606 6.686609 2.504934 2.508860 7.995358 7.009287 6.473009 1.773179 0.000000 8.119174 5.227658 4.060366 4.235234 4.239838 4.960095 2.670884 5.688305 5.721564 4.382253 6.751718 4.323774 3.489492 6.240918 5.666044 6.603139 8.152085 5.457034 6.350582 2.154442 7.148515 1.092442 2.456589 7.312176 6.408520 8.890398 8.321575 8.497179 6.868014 6.465375 3.077322 2.496648 8.168404 7.269902 6.890353 1.779801 1.774386 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.106,.0515,.121;-2.6315,-.4226,2.3558;-2.9323,.1195,.5165;-1.9371,-.5884,-.5826;2.3556,1.3466,.1071;-4.3345,-.2071,-.1726;-2.7878,1.6899,.2964;4.2891,2.3745,.4028;2.2113,-1.0292,-.3048;1.6044,.2225,-.1336;3.6573,-1.1289,-.2258;-.5605,-.7002,-.4469;.2296,.4117,-.2023;1.3648,-2.1289,-.5526;-.0071,-1.9713,-.6204;4.3563,.0189,.008;4.2989,-2.4688,-.4058;3.7269,1.317,.1879;-4.8521,-1.5806,-.2801;-2.8759,2.3164,-1.0397;-6.1903,-1.5008,-.9726;-2.2211,3.6719,-.9402;-.1881,1.4017,-.0794;1.7877,-3.1145,-.6892;-.6617,-2.8125,-.807;5.3795,-2.4306,-.3023;4.0561,-2.8649,-1.3961;3.9008,-3.1721,.3307;-4.9378,-1.9893,.7287;-4.1304,-2.1678,-.8509;-3.9338,2.3827,-1.2964;-2.3661,1.6706,-1.7565;-6.6016,-2.5091,-1.0701;-6.8918,-.8948,-.3946;-6.086,-1.0713,-1.9717;-2.7201,4.2921,-.192;-2.2932,4.1738,-1.909;-1.1652,3.5748,-.6772; 0.4696222 0.1013204 0.0913465 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= 604 RedAO= T EigKep= 1.33D-06 NBF= 604 NBsUse= 600 1.00D-06 EigRej= 9.30D-07 NBFU= 600 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= 614 614 614 614 614 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.46213845031 -2119.46213845 1 2.113549262907e+03 -9.568630229828e+03 3.051107104262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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 3.9533 313.62 0.4665 0.000 94 95 0.69307 -2119.31685753 2 Singlet-A 4.2127 294.31 0.0045 0.000 91 95 -0.20560 92 95 0.32232 93 95 0.57887 94 96 -0.10917 3 Singlet-A 4.2744 290.06 0.0132 0.000 91 95 -0.16991 92 95 0.56064 93 95 -0.38426 4 Singlet-A 4.4379 279.37 0.0426 0.000 91 95 0.61928 92 95 0.27279 93 95 0.10306 94 96 0.14107 5 Singlet-A 5.0368 246.16 0.0000 0.000 89 95 0.68387 89 97 -0.13059 6 Singlet-A 5.1920 238.80 0.0678 0.000 91 95 -0.16658 91 96 -0.12193 91 97 0.17512 92 97 -0.10557 94 96 0.58073 94 97 0.20659 7 Singlet-A 5.3280 232.71 0.0096 0.000 90 95 0.54349 94 96 -0.10012 94 97 0.42958 8 Singlet-A 5.5170 224.73 0.0178 0.000 90 95 -0.11886 92 96 -0.25988 93 96 0.62858 94 97 0.10051 9 Singlet-A 5.6185 220.67 0.0944 0.000 90 95 -0.27524 92 96 0.50803 92 97 0.16844 94 96 -0.16986 94 97 0.28884 10 Singlet-A 5.6461 219.59 0.1342 0.000 90 95 0.26642 91 96 0.26819 92 96 0.35772 93 96 0.28178 94 96 0.12266 94 97 -0.33248 PT24598.400S 2024-09-17T19:53:51.000 -101.56866 -88.81876 -77.21602 -19.21078 -19.18230 -19.16796 -19.16759 -19.12985 -10.33329 -10.27032 -10.26644 -10.25600 -10.23690 -10.23346 -10.23308 -10.21133 -10.19932 -10.19556 -10.19038 -10.17532 -10.16146 -10.16116 -9.48316 -7.90677 -7.24792 -7.23803 -7.23746 -6.69600 -5.87133 -5.86331 -5.86322 -4.85877 -4.85795 -4.85598 -1.14418 -1.11580 -1.06549 -1.05510 -1.04820 -0.90606 -0.88491 -0.83010 -0.79547 -0.78303 -0.76575 -0.75856 -0.73834 -0.73314 -0.67568 -0.66799 -0.64230 -0.63236 -0.62304 -0.61195 -0.56745 -0.54696 -0.54085 -0.53374 -0.52499 -0.50028 -0.49019 -0.48761 -0.47733 -0.47488 -0.46416 -0.45620 -0.44980 -0.43739 -0.43528 -0.43176 -0.42420 -0.41580 -0.41150 -0.40315 -0.40099 -0.38721 -0.38640 -0.38404 -0.37858 -0.37354 -0.37082 -0.36147 -0.35577 -0.35095 -0.34664 -0.33078 -0.32927 -0.32225 -0.31262 -0.30326 -0.26995 -0.26046 -0.25875 -0.24525 -0.08375 -0.03186 -0.02137 -0.00378 -0.00090 0.01035 0.01557 0.01636 0.02466 0.02752 0.02891 0.03149 0.03683 0.04118 0.04445 0.04715 0.04935 0.05139 0.05323 0.05839 0.05980 0.06455 0.06822 0.07157 0.07185 0.07410 0.07959 0.08195 0.08403 0.08789 0.08977 0.09246 0.09461 0.09922 0.10557 0.10757 0.11123 0.11485 0.11540 0.12041 0.12077 0.12557 0.13040 0.13375 0.13511 0.13683 0.14298 0.14949 0.15149 0.15360 0.15756 0.15993 0.16233 0.16271 0.16919 0.17049 0.17262 0.17706 0.17846 0.18122 0.18615 0.18812 0.19100 0.19385 0.19629 0.20009 0.20079 0.20335 0.20711 0.21035 0.21619 0.22035 0.22077 0.22698 0.22847 0.23029 0.23136 0.23886 0.24149 0.24261 0.24545 0.24949 0.25041 0.25531 0.25831 0.26231 0.26469 0.26598 0.27434 0.27589 0.27792 0.27876 0.28724 0.29131 0.29533 0.29732 0.29950 0.30240 0.30647 0.30912 0.31179 0.31788 0.32145 0.32266 0.32648 0.33049 0.33380 0.33885 0.33993 0.34414 0.34788 0.35122 0.35789 0.36133 0.36839 0.36931 0.37404 0.37861 0.38727 0.39493 0.40046 0.41139 0.41501 0.41991 0.42407 0.42674 0.43070 0.43864 0.44008 0.45152 0.45231 0.46245 0.46842 0.47764 0.48455 0.48967 0.49562 0.50473 0.50684 0.51637 0.52371 0.52982 0.54210 0.54359 0.54612 0.55143 0.55771 0.56035 0.57126 0.57338 0.57804 0.58582 0.59232 0.59792 0.60390 0.60967 0.61533 0.62183 0.62335 0.63178 0.63567 0.63894 0.64693 0.65297 0.65953 0.66295 0.66678 0.67269 0.67546 0.67913 0.68870 0.69280 0.69793 0.70217 0.71350 0.72148 0.72528 0.72986 0.73704 0.73762 0.74346 0.74612 0.75572 0.75983 0.77810 0.78209 0.80088 0.80268 0.82376 0.83544 0.84278 0.84620 0.85127 0.85739 0.86044 0.86251 0.86678 0.87382 0.87893 0.89236 0.89885 0.90843 0.91597 0.92498 0.93044 0.93250 0.93870 0.95147 0.95259 0.96078 0.97126 0.97740 0.98369 0.98677 0.99629 1.00175 1.00421 1.01047 1.02034 1.02448 1.03408 1.05118 1.06516 1.07212 1.07940 1.09518 1.09759 1.10550 1.10787 1.11975 1.12063 1.13591 1.14538 1.15254 1.17204 1.18078 1.19548 1.21157 1.21446 1.22436 1.22765 1.23071 1.25227 1.25543 1.26243 1.26902 1.27883 1.29300 1.29796 1.30270 1.31923 1.32294 1.35297 1.36103 1.37964 1.39720 1.40346 1.40506 1.45318 1.45929 1.46308 1.46827 1.48134 1.49541 1.49853 1.50641 1.51849 1.53375 1.53666 1.54133 1.55095 1.55483 1.55940 1.56525 1.56917 1.57937 1.58126 1.58814 1.59123 1.60293 1.61872 1.62445 1.63191 1.64293 1.64532 1.65469 1.66380 1.66927 1.68737 1.69203 1.69690 1.71002 1.71703 1.72440 1.73142 1.73970 1.74539 1.75454 1.75878 1.76785 1.78722 1.79359 1.81042 1.81366 1.82264 1.82756 1.84594 1.84768 1.85042 1.86313 1.86638 1.87711 1.88547 1.90457 1.90727 1.91799 1.92814 1.95292 1.97190 1.97713 1.99111 1.99541 2.00421 2.02133 2.03282 2.03613 2.04268 2.06426 2.07466 2.08267 2.10257 2.11018 2.11535 2.13174 2.16132 2.17886 2.20056 2.20823 2.20946 2.21479 2.25236 2.26579 2.27434 2.28504 2.29186 2.31273 2.32843 2.33952 2.34647 2.36352 2.39343 2.41692 2.45681 2.45904 2.46698 2.47665 2.48851 2.49230 2.50599 2.52396 2.52494 2.54146 2.55690 2.55839 2.56472 2.57328 2.58511 2.59014 2.60564 2.61761 2.62227 2.63884 2.64148 2.65149 2.65934 2.66412 2.68012 2.68966 2.71157 2.71221 2.72009 2.74025 2.74808 2.75183 2.76292 2.79802 2.80606 2.80926 2.82165 2.83028 2.83866 2.84658 2.85553 2.88442 2.88789 2.89424 2.89782 2.90964 2.91279 2.91966 2.93221 2.95260 2.96614 2.98153 2.98848 3.03197 3.05536 3.06399 3.07409 3.08647 3.09030 3.10006 3.10366 3.11964 3.17259 3.18342 3.19519 3.20361 3.21454 3.24799 3.26826 3.27450 3.30965 3.32114 3.34454 3.38735 3.42903 3.44606 3.47628 3.51189 3.51754 3.56853 3.64451 3.65186 3.69608 3.76884 3.80000 3.80999 3.81430 3.82089 3.82370 3.82548 3.83544 3.83921 3.95395 3.96738 3.98747 4.06333 4.12065 4.14816 4.18941 4.22393 4.23119 4.26507 4.33683 4.52682 4.83733 4.97790 5.03835 5.04151 5.05744 5.08941 5.10513 5.12273 5.19380 5.23232 5.34616 5.43477 5.48505 5.67327 5.68722 5.98591 7.23702 7.99752 9.78687 13.94274 13.99049 14.04295 17.36518 17.38092 17.50437 23.52030 23.70067 23.85053 23.85491 23.86491 23.91474 23.93754 23.96506 23.97222 23.98216 24.01778 24.07736 24.09701 24.17304 25.82626 26.17419 26.65262 49.89916 49.90539 49.93255 49.95416 50.02953 163.35670 189.19991 215.78256 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 Cl S P O O O O O C 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 0.381661 -0.234534 0.024811 -0.172059 -0.143093 -0.132583 -0.051309 -0.401016 1.020647 -0.604253 0.364997 -0.279069 -0.068211 -0.398357 -0.171036 -0.622035 -0.479569 0.360604 -0.141300 -0.221650 -0.478455 -0.567705 0.206479 0.191265 0.178380 0.181602 0.208600 0.205018 0.210493 0.211664 0.207686 0.210043 0.172764 0.163871 0.160634 0.168280 0.171581 0.165155 -0.00000 -5.2669 -8.2054 -7.6533 12.3952 -160.8850 -140.7174 -159.2575 -26.8286 10.9473 -3.2389 -7.2650 12.9026 -5.6375 -26.8286 10.9473 -3.2389 -242.5902 -49.0319 -29.8622 -68.7964 -172.6188 -79.4436 15.2695 9.8305 -37.1395 2.9917 -11962.4104 -2250.2466 -915.8653 -292.6054 112.6432 -241.4708 -15.3070 102.4703 -10.9734 -2330.7749 -2181.8014 -526.3930 -27.7007 25.5272 -16.5558 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Coumaphos CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.4621385 RMSD=6.528e-09 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.968546465 1.1125765318 -0.3390653304 0 -2.9026847807 2.2882570448 0.8777568852 0 -3.0514799529 0.5355782088 0.0571805751 0 -1.9106920414 -0.5471879366 0.5320675555 0 2.1662993927 0.8977021944 -1.4523595071 0 -4.3557462912 -0.3435872777 0.32883133 0 -2.9817222071 0.5822290871 -1.5329070762 0 3.9945659932 1.5585008741 -2.5026633442 0 2.2086080653 0.1040081087 0.8287000687 0 1.5125814388 0.403489424 -0.350391449 0 3.643002305 0.3219930435 0.8760341694 0 -0.5501405409 -0.2830245489 0.6036575396 0 0.1425625076 0.2173428035 -0.4873932417 0 1.4595955434 -0.4036652796 1.9096298714 0 0.0941662725 -0.5935000313 1.8038231956 0 4.244068344 0.8076095106 -0.2481081571 0 4.3797475553 0.0037511454 2.1391368769 0 3.5220197029 1.1204805515 -1.4705485274 0 -4.7754526354 -0.7211246599 1.6879840178 0 -2.9745352791 -0.64024776 -2.3640894111 0 -6.0404767904 -1.5328752995 1.5556048033 0 -2.4165798204 -0.2586537893 -3.7128125644 0 -0.3448294558 0.4486892745 -1.4247220157 0 1.9532337662 -0.6471975225 2.8402561339 0 -0.4862104755 -0.9797525127 2.6315257494 0 5.4403539536 0.2280881604 2.0705781007 0 4.2612195693 -1.0568725109 2.3789376475 0 3.9539404652 0.5731468504 2.9698215129 0 -4.9360169952 0.1955822211 2.2589165346 0 -3.9660957526 -1.295881636 2.1420131014 0 -4.0036962439 -0.9960604673 -2.4245201124 0 -2.3575404557 -1.3905051765 -1.8667515514 0 -6.3778283212 -1.8316281163 2.5517065491 0 -6.8315843011 -0.9458894963 1.0833525745 0 -5.8636465232 -2.4347679438 0.9649987203 0 -3.0244351702 0.5194693823 -4.1803167645 0 -2.4224644502 -1.1384688419 -4.3620753672 0 -1.3881697551 0.0982297044 -3.6209574783 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9685,1.1126,-.3391;-2.9027,2.2883,.8778;-3.0515,.5356,.0572;-1.9107,-.5472,.5321;2.1663,.8977,-1.4524;-4.3557,-.3436,.3288;-2.9817,.5822,-1.5329;3.9946,1.5585,-2.5027;2.2086,.104,.8287;1.5126,.4035,-.3504;3.643,.322,.876;-.5501,-.283,.6037;.1426,.2173,-.4874;1.4596,-.4037,1.9096;.0942,-.5935,1.8038;4.2441,.8076,-.2481;4.3797,.0038,2.1391;3.522,1.1205,-1.4705;-4.7755,-.7211,1.688;-2.9745,-.6402,-2.3641;-6.0405,-1.5329,1.5556;-2.4166,-.2587,-3.7128;-.3448,.4487,-1.4247;1.9532,-.6472,2.8403;-.4862,-.9798,2.6315;5.4404,.2281,2.0706;4.2612,-1.0569,2.3789;3.9539,.5731,2.9698;-4.936,.1956,2.2589;-3.9661,-1.2959,2.142;-4.0037,-.9961,-2.4245;-2.3575,-1.3905,-1.8668;-6.3778,-1.8316,2.5517;-6.8316,-.9459,1.0834;-5.8636,-2.4348,.965;-3.0244,.5195,-4.1803;-2.4225,-1.1385,-4.3621;-1.3882,.0982,-3.621; oldchk=opt-b3lyp-pople.chk #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 Coumaphos CONF144 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 35 32 31 16 16 16 16 16 12 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 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 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 3 0 1 0 0 0 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 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1158 A 1026 A 1026 1497 1158 94 94 2284.5385975213 38 38 38 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 -0.0413088203 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.031147 0.000000 9.047144 1.940971 0.000000 8.099141 3.023789 1.642954 0.000000 3.967704 5.749581 5.443810 4.758941 0.000000 10.447848 3.056029 1.596194 2.461920 6.873901 0.000000 9.045100 2.954332 1.592301 2.585886 5.158308 2.492217 0.000000 2.962533 7.715689 7.566104 6.965313 2.209604 9.020145 7.110705 0.000000 4.064237 5.558657 5.333856 4.180990 2.415569 6.598557 5.722361 4.050084 0.000000 4.512046 4.955328 4.584127 3.660782 1.373291 5.954556 4.650705 3.482323 1.401570 0.000000 2.740373 6.834634 6.747758 5.631812 2.816649 8.045024 7.053913 3.614989 1.451635 2.459564 0.000000 6.732734 3.495867 2.688019 1.387807 3.605602 3.815997 3.350546 5.804722 2.794840 2.374096 4.245313 0.000000 5.896230 3.927576 3.255724 2.416539 2.342981 4.606045 3.314724 4.549500 2.452242 1.389378 3.758053 1.385856 0.000000 5.261773 5.228833 4.966241 3.643778 3.673685 6.026669 5.705116 5.453852 1.409667 2.400417 2.522333 2.399824 2.804630 0.000000 6.481590 4.259488 3.771030 2.374650 4.137650 4.694654 4.687984 6.195971 2.430689 2.765236 3.780629 1.397113 2.430942 1.382617 0.000000 1.753597 7.384847 7.306999 6.350215 2.403219 8.695684 7.342585 2.389374 2.407835 2.763113 1.364111 4.989932 4.150665 3.725092 4.836860 0.000000 3.145674 7.735882 7.735666 6.515814 4.312464 8.927861 8.246804 4.910389 2.537941 3.818139 1.496496 5.171434 4.989791 2.957355 4.339971 2.522605 0.000000 2.695517 6.939385 6.773992 6.025442 1.374023 8.212214 6.526275 1.216726 2.836338 2.409703 2.481667 4.780653 3.633591 4.242902 5.040776 1.453824 3.874611 0.000000 11.086248 3.635946 2.685313 3.094067 7.789113 1.471728 3.910286 9.983559 7.084936 6.705155 8.521604 4.384171 5.458925 6.247058 4.872668 9.350788 9.194927 9.067298 0.000000 9.335514 4.369310 2.692775 3.086770 5.442860 3.040982 1.478298 7.309040 6.132927 5.027781 7.430754 3.848743 3.738148 6.162967 5.175965 7.660412 8.647500 6.789978 4.434991 0.000000 12.442059 4.990618 3.931651 4.367417 9.072306 2.399520 4.834103 11.257363 8.441278 8.026893 9.882921 5.710702 6.742928 7.592861 6.211110 10.700613 10.549067 10.374933 1.508890 5.055767 0.000000 9.141815 5.272227 3.904709 4.284645 5.239236 4.483577 2.403842 6.772688 6.492243 5.213695 7.623201 4.702776 4.144769 6.830639 6.070357 7.583227 8.972415 6.495901 5.911579 1.508636 6.520160 0.000000 6.440350 3.902312 3.086996 2.696799 2.551107 4.448607 2.642488 4.606950 3.422975 2.146207 4.605685 2.166075 1.081507 3.885918 3.420874 4.750919 5.934702 3.925038 5.539659 2.997257 6.726763 3.166677 0.000000 5.415499 6.004019 5.847361 4.501962 4.567128 6.797254 6.707446 6.130166 2.162379 3.387971 2.766372 3.376667 3.885770 1.081227 2.129133 4.111250 2.608308 4.916179 6.827036 7.167159 8.144579 7.885997 4.967102 0.000000 7.407168 4.426617 3.937523 2.573710 5.219077 4.547572 5.099987 7.271863 3.418591 3.847123 4.671904 2.145173 3.399419 2.153874 1.082183 5.819149 4.988715 6.107692 4.399404 5.591350 5.684490 6.670603 4.302741 2.470840 0.000000 2.620627 8.676025 8.732672 7.550228 4.855812 9.966146 9.167436 4.977433 3.464367 4.617278 2.160145 6.188628 5.883020 4.033789 5.415523 2.672686 1.086238 4.125039 10.266941 9.551473 11.626507 9.768108 6.762702 3.676756 6.074348 0.000000 3.874147 8.047668 7.835945 6.462445 4.784129 8.886158 8.393413 5.544485 2.822073 4.139675 2.131239 5.186487 5.177143 2.914794 4.231998 3.221484 1.093835 4.483952 9.069266 8.661757 10.345502 9.074116 6.160376 2.389026 4.754770 1.771036 0.000000 3.911311 7.371000 7.586884 6.449163 4.780866 8.767333 8.269103 5.560635 2.801906 4.124661 2.131597 5.159313 5.158055 2.880959 4.197437 3.239478 1.093417 4.494777 8.917430 8.827611 10.311339 9.270006 6.148734 2.347095 4.716024 1.771194 1.760831 0.000000 11.247217 3.228208 2.917999 3.561784 8.044218 2.086300 4.283304 10.212027 7.286945 6.959607 8.690680 4.712203 5.773618 6.433114 5.111996 9.535917 9.318509 9.289926 1.091832 5.090993 2.168420 6.497341 5.891711 6.964913 4.617470 10.378131 9.282899 8.926325 0.000000 10.519198 3.946547 2.921865 2.716091 7.438924 2.084783 4.242797 9.648453 6.466177 6.254266 7.881535 3.880872 5.107318 5.503470 4.134421 8.805916 8.446428 8.658018 1.091580 4.660258 2.168663 6.144577 5.373890 5.995565 3.528337 9.529369 8.234196 8.179579 1.782941 0.000000 10.403898 4.785812 3.067812 3.650146 6.526889 2.851422 2.080962 8.396671 7.098332 6.057233 8.432255 4.648153 4.734582 6.998810 5.901984 8.718693 9.597329 7.875672 4.193315 1.090608 4.503114 2.173109 4.058843 7.957675 6.159267 10.530647 9.559589 9.740909 4.921769 4.576520 0.000000 8.827399 4.621991 2.809424 2.581703 5.086525 3.147928 2.095885 7.032089 5.508969 4.527208 6.816307 3.255170 3.276937 5.459436 4.485443 7.143735 7.961290 6.405564 4.350921 1.091290 5.029594 2.166221 2.762070 6.425823 4.889283 8.884231 7.870526 8.190431 5.117162 4.320486 1.782280 0.000000 13.017599 5.643774 4.784446 5.067942 9.822622 3.353246 5.834750 12.026063 8.968965 8.699223 10.385712 6.336798 7.479967 7.992281 6.631667 11.297311 10.920818 11.086049 2.132333 6.096461 1.093288 7.576935 7.576867 8.419782 5.953421 12.005971 10.668619 10.616177 2.504821 2.504262 5.576514 5.989998 0.000000 13.042389 5.092958 4.187716 4.967702 9.528409 2.657413 4.899122 11.676344 9.104516 8.573304 10.553079 6.334511 7.242864 8.349875 6.972035 11.292370 11.300905 10.862293 2.154942 5.182191 1.092440 6.554980 7.093185 8.963758 6.531597 12.367429 11.168758 11.054130 2.505610 3.074781 4.506067 5.377533 1.773835 0.000000 12.421152 5.575112 4.189913 4.401845 9.023802 2.655468 4.862848 11.187280 8.463171 8.012159 9.898688 5.744033 6.724409 7.658171 6.292013 10.684126 10.594909 10.327750 2.154866 4.759212 1.092472 6.204809 6.669515 8.235024 5.814740 11.665913 10.315558 10.461925 3.074648 2.506616 4.125304 4.626238 1.773641 1.779795 0.000000 9.796974 5.359808 4.237614 4.958301 5.876099 4.780133 2.648498 7.291124 7.255867 5.938544 8.370209 5.445415 4.874304 7.618803 6.839174 8.269004 9.747994 7.110565 6.248367 2.155485 6.797751 1.092485 3.844294 8.684857 7.422361 10.526692 9.929221 9.991250 6.724788 6.644854 2.517659 3.073326 7.879914 6.659420 6.577455 0.000000 9.573969 6.279244 4.767381 4.956224 5.802516 5.135564 3.358238 7.204814 7.066451 5.827163 8.146203 5.375489 4.840532 7.412463 6.681970 8.071840 9.478424 6.985748 6.504917 2.131890 6.947266 1.093458 3.932389 8.441662 7.258425 10.250386 9.493132 9.866351 7.206606 6.686609 2.504934 2.508860 7.995358 7.009287 6.473009 1.773179 0.000000 8.119174 5.227658 4.060366 4.235234 4.239838 4.960095 2.670884 5.688305 5.721564 4.382253 6.751718 4.323774 3.489492 6.240918 5.666044 6.603139 8.152085 5.457034 6.350582 2.154442 7.148515 1.092442 2.456589 7.312176 6.408520 8.890398 8.321575 8.497179 6.868014 6.465375 3.077322 2.496648 8.168404 7.269902 6.890353 1.779801 1.774386 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.106,.0515,.121;-2.6315,-.4226,2.3558;-2.9323,.1195,.5165;-1.9371,-.5884,-.5826;2.3556,1.3466,.1071;-4.3345,-.2071,-.1726;-2.7878,1.6899,.2964;4.2891,2.3745,.4028;2.2113,-1.0292,-.3048;1.6044,.2225,-.1336;3.6573,-1.1289,-.2258;-.5605,-.7002,-.4469;.2296,.4117,-.2023;1.3648,-2.1289,-.5526;-.0071,-1.9713,-.6204;4.3563,.0189,.008;4.2989,-2.4688,-.4058;3.7269,1.317,.1879;-4.8521,-1.5806,-.2801;-2.8759,2.3164,-1.0397;-6.1903,-1.5008,-.9726;-2.2211,3.6719,-.9402;-.1881,1.4017,-.0794;1.7877,-3.1145,-.6892;-.6617,-2.8125,-.807;5.3795,-2.4306,-.3023;4.0561,-2.8649,-1.3961;3.9008,-3.1721,.3307;-4.9378,-1.9893,.7287;-4.1304,-2.1678,-.8509;-3.9338,2.3827,-1.2964;-2.3661,1.6706,-1.7565;-6.6016,-2.5091,-1.0701;-6.8918,-.8948,-.3946;-6.086,-1.0713,-1.9717;-2.7201,4.2921,-.192;-2.2932,4.1738,-1.909;-1.1652,3.5748,-.6772; 0.4696222 0.1013204 0.0913465 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= 1026 RedAO= T EigKep= 1.40D-06 NBF= 1026 NBsUse= 1020 1.00D-06 EigRej= 8.82D-07 NBFU= 1020 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= 1118 1118 1118 1118 1118 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.46658906247 -2119.56894216431 -0.102353101837 -2119.56692901048 0.002013153829 -2119.57126494805 -0.004335937564 -2119.57130029153 -0.000035343488 -2119.57130843666 -0.000008145124 -2119.57130995610 -0.000001519445 -2119.57131000927 -0.000000053163 -2119.57131002879 -0.000000019523 -2119.57131002948 -0.000000000694 -2119.57131002941 0.000000000071 -2119.57131002957 -0.000000000160 -2119.57131003 12 2.113133311700e+03 -9.569101533333e+03 3.051885187395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412875917 LenY= 1411533795 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. PT22295.500S 2024-09-17T20:40:33.000 -101.56601 -88.81529 -77.19966 -19.20902 -19.17950 -19.16520 -19.16488 -19.12782 -10.32900 -10.26716 -10.26320 -10.25299 -10.23454 -10.23087 -10.23058 -10.20852 -10.19704 -10.19254 -10.18769 -10.17339 -10.15978 -10.15952 -9.48063 -7.90278 -7.24463 -7.23590 -7.23531 -6.67576 -5.86633 -5.85997 -5.85990 -4.83902 -4.83810 -4.83595 -1.13938 -1.10725 -1.05888 -1.05044 -1.04167 -0.90222 -0.88117 -0.82668 -0.79012 -0.77969 -0.76342 -0.75511 -0.73586 -0.72640 -0.67192 -0.66308 -0.63890 -0.62987 -0.62035 -0.60798 -0.56400 -0.54355 -0.53659 -0.53023 -0.52173 -0.49875 -0.48780 -0.48579 -0.47488 -0.47238 -0.46165 -0.45377 -0.44744 -0.43522 -0.43430 -0.42978 -0.42251 -0.41383 -0.40939 -0.40109 -0.39958 -0.38576 -0.38526 -0.38249 -0.37687 -0.37210 -0.36912 -0.35969 -0.35372 -0.34924 -0.34511 -0.32922 -0.32765 -0.32083 -0.31091 -0.30183 -0.26863 -0.25920 -0.25751 -0.24364 -0.08241 -0.03099 -0.02028 -0.00398 -0.00097 0.00950 0.01494 0.01570 0.02396 0.02631 0.02847 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0.41767 0.41904 0.42283 0.42876 0.42913 0.43307 0.43658 0.43770 0.44439 0.44812 0.45403 0.45502 0.45736 0.46166 0.46870 0.47032 0.47479 0.47749 0.48184 0.48699 0.48825 0.49341 0.49704 0.49868 0.50332 0.50845 0.51830 0.52228 0.52746 0.53233 0.53445 0.53648 0.54034 0.54822 0.54977 0.55625 0.56119 0.56907 0.57095 0.57400 0.57657 0.58020 0.58658 0.59179 0.59485 0.59552 0.59952 0.60485 0.60730 0.60902 0.61152 0.61716 0.62183 0.62443 0.62543 0.63076 0.63567 0.63993 0.64158 0.64785 0.65209 0.65693 0.66118 0.67092 0.67551 0.67747 0.67933 0.68136 0.68831 0.69385 0.69511 0.69923 0.70233 0.70528 0.70923 0.71471 0.72037 0.72744 0.73333 0.73986 0.74165 0.74440 0.74549 0.75257 0.75721 0.75953 0.76684 0.77938 0.78522 0.79090 0.79592 0.80293 0.80861 0.81283 0.81561 0.81734 0.82037 0.83353 0.83595 0.84027 0.84605 0.84776 0.85676 0.86071 0.86286 0.86836 0.87267 0.88172 0.88583 0.88622 0.89332 0.90084 0.90424 0.90858 0.91636 0.92077 0.92428 0.92773 0.93902 0.95130 0.95271 0.95651 0.96330 0.96852 0.98104 0.98170 0.98860 0.99575 0.99813 1.00651 1.01172 1.01784 1.02022 1.02368 1.03059 1.03728 1.04160 1.04401 1.05381 1.05719 1.06551 1.06897 1.07524 1.07959 1.08164 1.09240 1.09382 1.10141 1.10292 1.10805 1.11202 1.11646 1.12090 1.12493 1.13301 1.13416 1.13661 1.13940 1.14556 1.14789 1.14873 1.15374 1.15794 1.16232 1.16807 1.16861 1.17357 1.18200 1.18640 1.18726 1.19192 1.19600 1.19830 1.20790 1.21293 1.21589 1.22139 1.22265 1.22638 1.23043 1.23319 1.23748 1.24135 1.24705 1.25430 1.25744 1.26320 1.26719 1.27156 1.27464 1.27898 1.28734 1.29194 1.30081 1.30272 1.30852 1.31352 1.31979 1.32292 1.32709 1.33177 1.33884 1.34099 1.34861 1.35076 1.35689 1.35895 1.36353 1.36937 1.37337 1.37883 1.38306 1.38857 1.39100 1.39330 1.40109 1.40990 1.41286 1.42561 1.43029 1.43343 1.43455 1.44446 1.44975 1.45513 1.45854 1.46366 1.47001 1.47394 1.48431 1.49110 1.49745 1.49809 1.50481 1.51825 1.52021 1.52267 1.52624 1.53217 1.53597 1.54262 1.55140 1.56287 1.56718 1.57191 1.57685 1.58156 1.58531 1.59874 1.60272 1.60586 1.61792 1.63008 1.63510 1.64434 1.66107 1.66469 1.67711 1.68733 1.69376 1.70298 1.70877 1.71242 1.72039 1.72663 1.72701 1.73421 1.74503 1.76129 1.76993 1.77703 1.79381 1.79908 1.80555 1.81854 1.82490 1.84073 1.84682 1.85373 1.85857 1.87340 1.88470 1.88759 1.90305 1.90452 1.90813 1.91802 1.92665 1.94594 1.95081 1.96526 1.96648 1.97837 1.98898 1.99874 2.00472 2.00883 2.01545 2.02043 2.02462 2.03460 2.03833 2.05059 2.05617 2.06200 2.07012 2.07893 2.08086 2.09005 2.09675 2.10536 2.11271 2.11933 2.12417 2.13568 2.13776 2.14550 2.15647 2.16116 2.16686 2.18104 2.18631 2.18889 2.19703 2.20480 2.21429 2.22315 2.23087 2.23638 2.24291 2.25294 2.26432 2.27838 2.27986 2.29815 2.30426 2.30727 2.32013 2.32575 2.34183 2.34983 2.35317 2.36747 2.37998 2.39403 2.39953 2.42540 2.43564 2.44263 2.45104 2.47260 2.47915 2.48531 2.49150 2.52433 2.53582 2.54175 2.55356 2.60964 2.61771 2.64369 2.65071 2.65362 2.66265 2.66935 2.68013 2.68487 2.69688 2.70637 2.71921 2.76097 2.77028 2.77756 2.78784 2.79803 2.81035 2.81239 2.81683 2.83185 2.83859 2.85363 2.86422 2.87170 2.87342 2.88075 2.89493 2.90148 2.90943 2.91658 2.92803 2.94165 2.94626 2.95024 2.95289 2.95614 2.96501 2.97159 2.97785 2.99087 2.99677 3.00042 3.00547 3.01522 3.01798 3.02953 3.04335 3.05415 3.06995 3.07701 3.08514 3.08831 3.09560 3.10269 3.10862 3.11223 3.11842 3.13425 3.14551 3.15071 3.17067 3.17686 3.18898 3.19648 3.21263 3.21413 3.22615 3.23261 3.23496 3.23964 3.24510 3.25557 3.26448 3.27051 3.27615 3.28458 3.30450 3.32140 3.32235 3.32697 3.34049 3.34810 3.35797 3.36505 3.37511 3.37772 3.38375 3.38583 3.40274 3.41994 3.42156 3.43738 3.44699 3.45983 3.46457 3.47144 3.47872 3.49217 3.50740 3.52778 3.54124 3.54838 3.55659 3.56077 3.56700 3.57010 3.58489 3.59732 3.60583 3.61722 3.62185 3.63371 3.64156 3.65344 3.65587 3.67227 3.67883 3.69093 3.69362 3.69973 3.71663 3.72348 3.73754 3.74120 3.74551 3.80251 3.81765 3.82034 3.83456 3.84911 3.85612 3.86646 3.87520 3.88303 3.88467 3.90871 3.92352 3.93548 3.94384 3.95038 3.95428 3.96709 3.96971 4.00905 4.02589 4.06337 4.07591 4.09253 4.09884 4.11109 4.13661 4.14556 4.15628 4.15911 4.17018 4.17723 4.19164 4.21765 4.22330 4.23681 4.25595 4.26344 4.28131 4.29772 4.30146 4.30157 4.30351 4.31210 4.31546 4.32531 4.32681 4.33496 4.33699 4.34992 4.35933 4.36228 4.37203 4.37690 4.39246 4.39670 4.40397 4.40760 4.42008 4.42454 4.44506 4.45091 4.46337 4.48454 4.49552 4.50507 4.51336 4.51548 4.52966 4.54110 4.55467 4.56477 4.57312 4.57923 4.58789 4.60203 4.62643 4.63043 4.64589 4.66268 4.67438 4.68023 4.68982 4.69612 4.71480 4.72649 4.72946 4.73395 4.73907 4.76884 4.81349 4.82449 4.83257 4.85910 4.86924 4.89390 4.93103 4.96843 5.03651 5.06170 5.08833 5.10826 5.11757 5.13456 5.15072 5.16326 5.17762 5.18593 5.19567 5.20679 5.21614 5.21763 5.23512 5.24169 5.25547 5.27121 5.28347 5.29392 5.29980 5.31917 5.34553 5.35757 5.37153 5.41300 5.42058 5.44782 5.45998 5.47466 5.50060 5.50329 5.52845 5.53796 5.55490 5.56586 5.57261 5.58769 5.60251 5.62656 5.63402 5.64872 5.65768 5.71262 5.73017 5.74645 5.75494 5.75736 5.76482 5.78208 5.79087 5.81648 5.82509 5.83842 5.84551 5.85117 5.86500 5.87405 5.88687 5.92096 5.92902 5.94075 5.95078 5.96353 6.00063 6.06381 6.11035 6.22050 6.28155 6.29894 6.33202 6.37533 6.39646 6.45171 6.50921 6.65015 6.68336 6.76754 6.88955 7.08868 7.09620 7.09822 7.12504 7.14375 7.19501 7.20349 7.20844 7.21431 7.21754 7.22752 7.23358 7.28261 7.31017 7.32734 7.34454 7.34565 7.35451 7.38376 7.39866 7.40311 7.42017 7.42772 7.43117 7.44822 7.48215 7.48966 7.49193 7.52232 7.54117 7.55709 7.58835 7.62500 7.65562 7.69219 7.72404 7.75333 7.75748 7.76748 7.79438 7.84737 7.87703 7.88717 7.89749 7.94860 7.95787 7.96555 7.97047 7.98791 8.04064 8.07177 8.07797 8.13843 8.17570 8.20500 8.21039 8.21216 8.23384 8.24413 8.25700 8.27439 8.29120 8.30278 8.37713 8.38323 8.39719 8.43314 8.47063 8.55707 8.59493 8.62323 8.97577 9.37185 10.06988 14.24006 14.27776 14.32302 14.35803 14.38648 14.38884 14.40540 14.40688 14.41505 14.43958 14.44822 14.47079 14.47752 14.48021 14.49464 14.51431 14.58938 14.67467 14.70957 14.76752 14.80312 14.84414 14.87987 14.90856 14.97303 15.04189 15.13250 15.22521 17.50659 17.54710 17.83392 24.14677 24.22945 24.23716 24.37667 24.51715 24.52281 24.54371 24.93953 25.05242 25.06430 25.34734 25.44236 25.55518 25.80062 26.08333 27.11172 28.33989 50.17146 50.17874 50.21835 50.22429 50.45770 164.37528 189.40778 216.08565 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 Cl S P O O O O O C 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 -0.383578 -0.718871 1.131836 -0.714770 -0.814014 -0.577092 -0.487420 -0.859067 0.349384 0.273031 0.779334 0.773800 -0.388692 -0.349469 -0.361085 0.151899 -0.637284 0.834449 0.108493 0.119464 -0.521568 -0.617693 0.210955 0.166070 0.170171 0.168760 0.201233 0.198953 0.197578 0.195096 0.186382 0.214238 0.164211 0.159439 0.159320 0.164521 0.166216 0.185770 -0.00000 -5.3880 -7.8890 -7.6222 12.2214 -160.2336 -140.1669 -158.3978 -26.8531 11.0401 -2.9651 -7.3009 12.7659 -5.4650 -26.8531 11.0401 -2.9651 -247.5882 -46.2593 -29.6420 -68.0511 -167.5651 -79.1640 15.1229 9.7940 -35.7845 2.1785 -11937.2520 -2250.6514 -915.1060 -299.5288 111.1217 -239.1043 -13.8882 101.2746 -9.3868 -2325.1047 -2172.2151 -525.8445 -26.0268 23.5508 -16.0782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Coumaphos CONF144 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.57131 RMSD=3.957e-09 Dipole=-1.6179822,-3.6608913,2.6645148 Quadrupole=-4.5924526,-3.3628554,7.955308,4.8156884,21.5331702,2.0330437 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.968546465 1.1125765318 -0.3390653304 0 -2.9026847807 2.2882570448 0.8777568852 0 -3.0514799529 0.5355782088 0.0571805751 0 -1.9106920414 -0.5471879366 0.5320675555 0 2.1662993927 0.8977021944 -1.4523595071 0 -4.3557462912 -0.3435872777 0.32883133 0 -2.9817222071 0.5822290871 -1.5329070762 0 3.9945659932 1.5585008741 -2.5026633442 0 2.2086080653 0.1040081087 0.8287000687 0 1.5125814388 0.403489424 -0.350391449 0 3.643002305 0.3219930435 0.8760341694 0 -0.5501405409 -0.2830245489 0.6036575396 0 0.1425625076 0.2173428035 -0.4873932417 0 1.4595955434 -0.4036652796 1.9096298714 0 0.0941662725 -0.5935000313 1.8038231956 0 4.244068344 0.8076095106 -0.2481081571 0 4.3797475553 0.0037511454 2.1391368769 0 3.5220197029 1.1204805515 -1.4705485274 0 -4.7754526354 -0.7211246599 1.6879840178 0 -2.9745352791 -0.64024776 -2.3640894111 0 -6.0404767904 -1.5328752995 1.5556048033 0 -2.4165798204 -0.2586537893 -3.7128125644 0 -0.3448294558 0.4486892745 -1.4247220157 0 1.9532337662 -0.6471975225 2.8402561339 0 -0.4862104755 -0.9797525127 2.6315257494 0 5.4403539536 0.2280881604 2.0705781007 0 4.2612195693 -1.0568725109 2.3789376475 0 3.9539404652 0.5731468504 2.9698215129 0 -4.9360169952 0.1955822211 2.2589165346 0 -3.9660957526 -1.295881636 2.1420131014 0 -4.0036962439 -0.9960604673 -2.4245201124 0 -2.3575404557 -1.3905051765 -1.8667515514 0 -6.3778283212 -1.8316281163 2.5517065491 0 -6.8315843011 -0.9458894963 1.0833525745 0 -5.8636465232 -2.4347679438 0.9649987203 0 -3.0244351702 0.5194693823 -4.1803167645 0 -2.4224644502 -1.1384688419 -4.3620753672 0 -1.3881697551 0.0982297044 -3.6209574783