Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization Coumaphos CONF39 gas 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 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:6.0314,-.3847,.4819;-3.1528,1.0237,1.6151;-2.9379,.1478,-.0735;-1.7599,.7137,-1.0353;2.4679,-1.3177,-.8496;-2.584,-1.4025,-.0494;-4.1567,.2065,-1.0911;4.3814,-2.3977,-.8263;2.2262,.8566,.111;1.6994,-.2538,-.5466;3.6339,.8571,.4567;-.4551,.7478,-.6248;.3657,-.3228,-.9179;1.3581,1.9155,.397;.0278,1.8692,.0418;4.3586,-.235,.1366;4.204,2.0546,1.1406;3.7873,-1.4059,-.5381;-3.0016,-2.2705,1.0136;-4.9741,1.3719,-1.2596;-4.4796,-2.5791,.9586;-6.4273,.9787,-1.1533;-.0142,-1.1932,-1.4349;1.7294,2.7904,.9115;-.6381,2.6882,.2726;5.2638,1.9469,1.3454;3.6937,2.2327,2.0885;4.0678,2.945,.525;-2.7322,-1.8233,1.9728;-2.4084,-3.1742,.8813;-4.7466,1.7906,-2.241;-4.728,2.1227,-.5048;-4.7684,-2.9776,-.0132;-4.721,-3.3263,1.715;-5.0827,-1.6954,1.1661;-6.66,.6071,-.1559;-6.6876,.2102,-1.8802;-7.0572,1.8478,-1.3434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488995/Gau-3463803.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488995/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF39 gas 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 1.7147 1.9144 1.6227 1.5903 1.5888 1.3683 1.347 1.3586 1.4345 1.4335 1.1915 1.394 1.4495 1.3987 1.3861 1.3492 1.4922 1.3805 1.3911 1.0813 1.3777 1.0808 1.0805 1.4672 1.0848 1.0912 1.091 1.5109 1.0921 1.089 1.5092 1.0909 1.0927 1.0893 1.0903 1.0898 1.0895 1.0894 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 38 116.4049 117.2365 117.5124 100.8003 99.4592 102.501 121.5442 123.6276 122.4317 122.8752 118.6715 117.7067 123.6214 121.3126 116.7057 121.9815 117.6965 118.722 123.5814 118.9419 119.664 121.3677 118.4637 120.4084 121.1243 121.4098 119.8009 118.7886 119.0641 119.9625 120.9733 123.1558 113.7539 123.0903 112.3424 110.5186 110.4036 107.9984 108.0255 107.3773 118.8694 115.5824 125.5479 112.4152 109.3461 104.6876 110.9122 111.034 108.1906 109.2091 107.3844 110.4227 111.3559 110.3223 108.103 111.5013 109.344 111.637 108.0359 108.6579 107.5198 111.0414 111.5238 109.6574 108.6141 107.9454 107.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58.2474 -69.6976 -174.4819 29.2334 156.6339 -101.0287 38.4843 -88.036 168.5773 92.6017 -89.2415 0.622 -179.2227 178.697 -1.4617 73.3426 -50.3018 -166.0276 -129.5747 109.55 -8.0964 0.6471 -179.5164 -179.5546 0.2818 -0.9237 179.0063 179.2908 -0.7792 -0.0866 179.6069 179.7008 -0.6056 179.9873 -0.6947 0.1437 179.4617 -179.8886 0.0339 0.1851 -179.8925 -179.6817 59.6201 -59.0294 0.2439 -120.4542 120.8962 177.3431 -1.9698 -0.781 179.906 -177.1382 2.7859 0.9726 -179.1033 -0.5244 179.5523 179.779 -0.1443 -178.9435 0.8858 1.1274 -179.0433 54.2635 173.6681 -67.4839 177.0309 -63.5645 55.2835 -62.6386 56.766 175.614 64.3745 -56.9144 -176.4182 -177.2039 61.5072 -57.9966 -57.1647 -178.4536 62.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2296.4601618678 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= 1.47D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.29D-07 NBFU= 601 Berny optimization. local minimum Step number 27 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00316 0.00450 0.00524 0.00633 0.00663 0.00901 0.01186 0.01555 0.01800 0.01829 0.01973 0.02121 0.02189 0.02240 0.02247 0.02276 0.02289 0.02302 0.02330 0.02431 0.03103 0.05136 0.05404 0.05541 0.05588 0.05731 0.05761 0.05879 0.05905 0.06134 0.07201 0.07506 0.11279 0.11789 0.12760 0.13490 0.13910 0.14118 0.14975 0.15668 0.15936 0.15993 0.16002 0.16010 0.16020 0.16024 0.16044 0.16071 0.16097 0.16257 0.16614 0.18505 0.20684 0.21823 0.21986 0.22257 0.22541 0.23718 0.23790 0.24516 0.24805 0.24917 0.24974 0.25079 0.25250 0.25418 0.25715 0.29863 0.30889 0.31350 0.32223 0.33238 0.34518 0.34562 0.34681 0.34710 0.34734 0.34772 0.34836 0.34854 0.34881 0.34902 0.34956 0.35000 0.35442 0.35772 0.35898 0.35970 0.36173 0.36870 0.39353 0.40947 0.42289 0.42510 0.44021 0.45280 0.47198 0.47305 0.48030 0.48371 0.49874 0.51667 0.52647 0.54168 0.54249 0.59842 1.08853 -3.12748422e-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 3.30039 3.65990 3.09061 3.02277 3.02283 2.62059 2.57356 2.61934 2.75552 2.75135 2.26536 2.65367 2.74907 2.66174 2.62915 2.57022 2.83854 2.61752 2.63783 2.04248 2.61521 2.04399 2.04391 2.78086 2.05269 2.06730 2.06722 2.86641 2.06477 2.05950 2.86002 2.06662 2.06620 2.06319 2.06675 2.06372 2.06342 2.06327 2.06619 2.02350 2.05113 2.05613 1.75916 1.73803 1.78425 2.13017 2.14830 2.15596 2.12192 2.07242 2.05008 2.16069 2.12040 2.02960 2.13318 2.05715 2.07227 2.15377 2.08733 2.07236 2.12287 2.06362 2.10533 2.11416 2.11701 2.09047 2.07568 2.07958 2.08081 2.12272 2.14337 1.98476 2.15505 1.95598 1.92229 1.92282 1.89269 1.89277 1.87510 2.06002 2.01304 2.21012 1.94986 1.89320 1.80869 1.95160 1.95153 1.90273 1.87344 1.88754 1.89624 1.94977 1.95277 1.90212 1.93203 1.90973 1.93755 1.89740 1.89782 1.88835 1.92974 1.93215 1.91418 1.89682 1.89480 1.89537 0.96481 -1.26939 -3.09377 0.54861 2.76468 -1.73131 0.90094 -1.30158 -3.10538 1.37991 -1.79905 0.00310 -3.14045 3.13691 -0.00455 1.30338 -0.85562 -2.87594 -3.01034 1.16661 -0.89562 -0.00000 -3.13952 -3.14034 0.00333 -0.00120 3.14145 3.13906 -0.00148 0.00307 3.13686 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-0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00032 -0.00030 -0.00030 0.00036 0.00035 0.00034 -0.00020 -0.00023 -0.00019 0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00012 0.00013 0.00013 -0.00012 -0.00012 -0.00013 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 -0.00006 -0.00009 -0.00009 3.30041 3.65989 3.09062 3.02278 3.02286 2.62059 2.57356 2.61940 2.75548 2.75134 2.26536 2.65368 2.74905 2.66174 2.62914 2.57022 2.83854 2.61752 2.63782 2.04248 2.61521 2.04399 2.04391 2.78083 2.05269 2.06729 2.06722 2.86642 2.06478 2.05950 2.86002 2.06662 2.06620 2.06319 2.06675 2.06372 2.06342 2.06326 2.06620 2.02352 2.05112 2.05614 1.75912 1.73803 1.78426 2.13015 2.14829 2.15595 2.12190 2.07242 2.05008 2.16069 2.12041 2.02961 2.13317 2.05715 2.07228 2.15376 2.08731 2.07238 2.12287 2.06363 2.10534 2.11414 2.11701 2.09047 2.07568 2.07957 2.08082 2.12271 2.14336 1.98476 2.15506 1.95598 1.92230 1.92281 1.89269 1.89277 1.87511 2.06000 2.01303 2.21015 1.94986 1.89322 1.80872 1.95158 1.95153 1.90271 1.87346 1.88755 1.89625 1.94976 1.95275 1.90211 1.93204 1.90973 1.93756 1.89739 1.89782 1.88835 1.92974 1.93216 1.91417 1.89683 1.89479 1.89537 0.96449 -1.26969 -3.09407 0.54897 2.76503 -1.73098 0.90074 -1.30181 -3.10557 1.37995 -1.79900 0.00308 -3.14047 3.13690 -0.00456 1.30350 -0.85549 -2.87581 -3.01046 1.16649 -0.89575 0.00003 -3.13948 -3.14033 0.00334 -0.00121 3.14142 3.13907 -0.00149 0.00307 3.13685 -3.13723 -0.00345 3.13524 0.00670 -0.00833 -3.13686 -3.14072 -0.00052 -0.00022 3.13998 -3.13861 1.03592 -1.02950 0.00408 -2.10457 2.11319 3.11024 -0.04447 0.00712 3.13559 -3.10445 0.05035 -0.00101 -3.12940 -0.00422 3.12384 -3.13806 -0.01001 -3.13956 0.00217 0.00331 -3.13814 0.95546 3.04621 -1.15400 3.08115 -1.11129 0.97169 -1.06282 1.02793 3.11091 1.06138 -1.04173 -3.13289 3.12779 1.02469 -1.06647 -1.01739 -3.12050 1.07153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001425 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.533752e-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 1.7465 1.9367 1.6355 1.5996 1.5996 1.3868 1.3619 1.3861 1.4582 1.456 1.1988 1.4043 1.4547 1.4085 1.3913 1.3601 1.5021 1.3851 1.3959 1.0808 1.3839 1.0816 1.0816 1.4716 1.0862 1.094 1.0939 1.5168 1.0926 1.0898 1.5135 1.0936 1.0934 1.0918 1.0937 1.0921 1.0919 1.0918 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.9381 117.5209 117.8075 100.7926 99.5819 102.2297 122.0499 123.0885 123.5277 121.5769 118.7409 117.4609 123.7982 121.4902 116.2874 122.2223 117.8658 118.7322 123.402 119.595 118.7378 121.6314 118.2368 120.6266 121.1322 121.2958 119.7751 118.9277 119.151 119.2216 121.623 122.8062 113.7183 123.4754 112.0695 110.1393 110.1696 108.4432 108.4475 107.4356 118.0306 115.3388 126.6306 111.7187 108.4725 103.6303 111.8183 111.8146 109.0186 107.3403 108.1482 108.6466 111.7135 111.8852 108.9835 110.6971 109.4195 111.0132 108.7129 108.7373 108.1944 110.5662 110.704 109.6746 108.6797 108.5641 108.5967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 55.2798 -72.7307 -177.2602 31.4333 158.4046 -99.197 51.6201 -74.5748 -177.9252 79.0629 -103.0779 0.1777 -179.9346 179.7315 -0.2605 74.678 -49.0233 -164.7793 -172.4797 66.842 -51.3155 -0.0001 -179.8811 -179.9284 0.1906 -0.0686 179.9918 179.8549 -0.0848 0.176 179.7286 -179.7484 -0.1957 179.6365 0.3856 -0.4766 -179.7276 -179.9492 -0.0286 -0.0126 179.908 -179.8269 59.3563 -58.9838 0.237 -120.5798 121.0801 178.2036 -2.5494 0.4083 179.6553 -177.8723 2.8847 -0.0587 -179.3017 -0.2412 178.9829 -179.7976 -0.5735 -179.8856 0.1232 0.1873 -179.8039 54.7447 174.5359 -66.118 176.5372 -63.6716 55.6745 -60.8922 58.899 178.2451 60.8151 -59.6826 -179.4971 179.2113 58.7137 -61.1009 -58.2887 -178.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417047076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.5065024 0.0958336 0.0881755 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= 611 611 611 611 611 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= 1.57D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.07D-07 NBFU= 601 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. 1 1.67166903e+00 -1.41421993e+00 3.60182662e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.014975725 -0.000968723 0.003289130 -0.001117782 0.006540671 0.012640261 -0.001077679 -0.001077064 -0.005817305 -0.007568556 0.001129390 -0.006303497 -0.009050288 -0.010361887 -0.007233347 0.004572511 0.000277170 -0.005979263 -0.000435572 -0.007038060 -0.001013075 0.007200469 -0.015239606 -0.005057527 0.004204386 0.002173187 0.002054836 -0.005969962 0.003546251 0.000805834 -0.004029903 0.004964096 0.001274450 0.008315934 0.000224011 0.002104132 -0.001384357 -0.003903660 -0.003840316 0.000508584 0.005538380 0.003118263 -0.001736197 0.005021963 0.000273511 -0.004361143 -0.003114620 -0.002535619 0.003059930 0.003267134 0.002398013 0.006217548 0.008531383 0.005432551 -0.000739334 -0.008807610 0.008013266 -0.005726991 0.010171300 -0.002817784 -0.004325905 -0.001236722 0.000441980 -0.003491454 -0.000660965 0.000381566 -0.000390585 -0.000016954 0.000565732 0.000214365 0.000535391 0.000222351 -0.001403896 -0.000287308 -0.000304679 0.001167025 -0.000513608 0.000060114 -0.001276603 0.000287660 0.001522429 -0.000666444 0.001615857 -0.001144732 0.000791838 0.001131688 0.000203085 0.001193264 -0.000404376 -0.001264077 0.001155378 -0.000488054 -0.001613773 0.001102791 -0.000521739 0.000720908 0.000476874 -0.000095060 -0.002207069 -0.000167103 -0.001655065 0.001917910 -0.000229854 0.001857975 -0.000210312 0.000534777 -0.000995962 0.001811496 0.000723378 -0.001709004 -0.001402915 -0.001265168 0.002282539 -0.000506528 0.015239606 0.004295712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2119.44432053113 -2119.44432297734 -0.000002446211 -2119.44432297077 0.000000006565 -2119.44432299955 -0.000000028778 -2119.44432300011 -0.000000000560 -2119.44432300034 -0.000000000228 -2119.44432300040 -0.000000000055 -2119.44432300037 0.000000000028 -2119.44432300026 0.000000000106 -2119.44432300 9 2.113640890645e+03 -9.556593755680e+03 3.045252394044e+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) PT142317S 2024-09-17T14:58:38.000 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 0.415776 -0.088020 -0.297044 -0.057537 -0.098529 -0.062662 0.025132 -0.239776 0.836251 -1.292092 0.334160 0.173747 -0.125606 -0.346305 -0.271514 -0.157262 -0.446517 0.363833 -0.275822 -0.100296 -0.407494 -0.512837 0.155462 0.137891 0.151827 0.175172 0.173144 0.173325 0.190528 0.165112 0.172716 0.194449 0.159859 0.146387 0.180463 0.154227 0.154543 0.145310 -0.00000 -101.56655 -88.81774 -77.21629 -19.20394 -19.18345 -19.17173 -19.17044 -19.11964 -10.32329 -10.27376 -10.26954 -10.26057 -10.24856 -10.24782 -10.23989 -10.21891 -10.21072 -10.20125 -10.20034 -10.19689 -10.18075 -10.17769 -9.48102 -7.90568 -7.24587 -7.23589 -7.23518 -6.69648 -5.87007 -5.86228 -5.86221 -4.85898 -4.85837 -4.85664 -1.13854 -1.12013 -1.06996 -1.05670 -1.05211 -0.90938 -0.88888 -0.83472 -0.80207 -0.78840 -0.77738 -0.76529 -0.74709 -0.73923 -0.68011 -0.67707 -0.65752 -0.64397 -0.63035 -0.61582 -0.56970 -0.55241 -0.54728 -0.53814 -0.52928 -0.50204 -0.49807 -0.49676 -0.48105 -0.47505 -0.46726 -0.46151 -0.46022 -0.45304 -0.44605 -0.44423 -0.43718 -0.42819 -0.42169 -0.41124 -0.40731 -0.40557 -0.39898 -0.39839 -0.38776 -0.37840 -0.37538 -0.36549 -0.35895 -0.35036 -0.34531 -0.33624 -0.33153 -0.32525 -0.30999 -0.29834 -0.27409 -0.25957 -0.25694 -0.24777 -0.08535 -0.03694 -0.02370 -0.01071 -0.00512 0.00379 0.00514 0.01116 0.01488 0.01930 0.02109 0.02460 0.02987 0.03303 0.03716 0.03877 0.04505 0.04644 0.04953 0.05278 0.05452 0.05709 0.05973 0.06441 0.06851 0.07101 0.07244 0.07564 0.07717 0.08321 0.08521 0.08680 0.09096 0.09351 0.09449 0.10093 0.10282 0.10627 0.10959 0.11265 0.11632 0.11824 0.12284 0.12526 0.12961 0.13339 0.13522 0.13798 0.14138 0.14603 0.14998 0.15216 0.15335 0.15565 0.15722 0.16008 0.16446 0.16916 0.17163 0.17355 0.17835 0.18136 0.18469 0.18712 0.19080 0.19390 0.19525 0.19869 0.20097 0.20478 0.20678 0.20979 0.21325 0.21720 0.22015 0.22201 0.22284 0.22765 0.23157 0.23451 0.23484 0.24158 0.24773 0.24905 0.25011 0.25428 0.25752 0.26344 0.26514 0.26883 0.27007 0.27532 0.27789 0.27867 0.28556 0.28649 0.29023 0.29254 0.29768 0.30325 0.30403 0.31008 0.31537 0.31848 0.32117 0.32431 0.32660 0.33084 0.33760 0.34346 0.34602 0.34862 0.35414 0.35937 0.36488 0.36862 0.37340 0.37862 0.38377 0.38539 0.39193 0.39622 0.40478 0.41014 0.41238 0.41441 0.42300 0.42544 0.43098 0.43545 0.44578 0.45148 0.45865 0.46439 0.47083 0.47992 0.48134 0.48742 0.49262 0.49927 0.50700 0.51636 0.51839 0.52678 0.53473 0.53611 0.54311 0.54788 0.55230 0.55889 0.56186 0.57371 0.57751 0.58714 0.58827 0.59663 0.59990 0.60276 0.61388 0.62074 0.62157 0.62864 0.63350 0.63592 0.64434 0.64775 0.65365 0.66089 0.66279 0.66709 0.67456 0.68458 0.69108 0.69324 0.69939 0.70430 0.70943 0.71301 0.71940 0.72514 0.72937 0.73767 0.74112 0.74259 0.75539 0.76601 0.77433 0.78484 0.79495 0.80831 0.82641 0.83393 0.83826 0.84272 0.84725 0.85307 0.86353 0.86578 0.87018 0.87509 0.88249 0.88463 0.89807 0.90367 0.91247 0.92157 0.92538 0.93898 0.94535 0.95164 0.95995 0.96168 0.96970 0.97727 0.98026 0.99524 0.99733 1.00848 1.01192 1.01687 1.02278 1.03502 1.04335 1.04755 1.06991 1.07548 1.08727 1.09132 1.09537 1.10934 1.11617 1.12267 1.13737 1.15396 1.15899 1.16318 1.18482 1.19016 1.20505 1.21219 1.22009 1.22854 1.23310 1.23998 1.25517 1.25905 1.26523 1.27323 1.28785 1.30491 1.31201 1.32108 1.33859 1.34847 1.35711 1.38115 1.39273 1.39895 1.41218 1.42842 1.43521 1.44165 1.44756 1.46095 1.46805 1.48311 1.49110 1.49968 1.51829 1.52277 1.52669 1.53236 1.54415 1.54752 1.55324 1.55772 1.56739 1.57519 1.57898 1.58268 1.58919 1.59203 1.61139 1.61531 1.61978 1.62799 1.63708 1.64191 1.65336 1.66887 1.67964 1.68776 1.70731 1.71359 1.72117 1.72350 1.72622 1.73700 1.74405 1.75390 1.76175 1.78003 1.79470 1.80176 1.80920 1.81321 1.82492 1.82910 1.83854 1.84147 1.84503 1.85352 1.86336 1.86694 1.88013 1.90579 1.91733 1.92642 1.93099 1.95220 1.96211 1.97157 1.98521 1.99557 2.00452 2.00958 2.01360 2.02982 2.04378 2.05499 2.06139 2.08203 2.08746 2.10510 2.11612 2.14856 2.16431 2.17403 2.19347 2.20120 2.20584 2.24552 2.24875 2.25278 2.27032 2.27799 2.30092 2.31365 2.32069 2.32459 2.35003 2.38833 2.41042 2.43642 2.44688 2.45204 2.45964 2.47479 2.48178 2.48534 2.48958 2.49957 2.53748 2.53954 2.54238 2.54380 2.56320 2.56603 2.57107 2.57718 2.60231 2.60586 2.62415 2.62739 2.63154 2.64224 2.65444 2.66688 2.67664 2.69220 2.70054 2.71156 2.72477 2.74286 2.75309 2.76041 2.77829 2.78639 2.79919 2.80503 2.81922 2.83551 2.84154 2.85545 2.86273 2.87926 2.88691 2.89249 2.90321 2.90754 2.91581 2.92808 2.94676 2.95914 2.96628 2.97649 3.01362 3.02979 3.05443 3.07406 3.08820 3.09322 3.09921 3.10709 3.11958 3.16422 3.18498 3.20091 3.20697 3.21991 3.25966 3.26394 3.28339 3.29678 3.33024 3.37710 3.38120 3.40274 3.43783 3.45434 3.49867 3.53539 3.56700 3.64607 3.65489 3.70893 3.76314 3.77464 3.79283 3.79577 3.80032 3.80351 3.80390 3.81791 3.82431 3.96087 3.96384 3.98455 4.05390 4.11891 4.15000 4.17611 4.21004 4.21355 4.26520 4.31775 4.51467 4.82395 4.98490 5.04024 5.05792 5.06852 5.08909 5.10928 5.13789 5.16165 5.21374 5.35655 5.44643 5.51325 5.65973 5.70479 5.98942 7.24762 7.99244 9.79095 13.98309 14.00745 14.02568 17.37941 17.39277 17.51008 23.50803 23.69098 23.83218 23.84234 23.86126 23.90872 23.92111 23.94454 23.95661 23.96435 24.00948 24.08291 24.08665 24.16386 25.82985 26.17569 26.65827 49.88785 49.89730 49.92035 49.94622 50.04840 163.36792 189.19360 215.78625 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 0.432951 -0.089039 -0.132749 -0.090213 -0.105415 -0.100122 0.024925 -0.236424 0.846919 -1.192260 0.319091 -0.275318 -0.008720 -0.411671 -0.095181 -0.099137 -0.448326 0.350420 -0.253440 -0.140446 -0.452027 -0.504891 0.167030 0.140206 0.142794 0.177687 0.174700 0.173041 0.193190 0.166465 0.179781 0.199264 0.160322 0.148359 0.182687 0.152343 0.154074 0.149130 -0.00000 1.58774524e+00 -1.57184842e+00 1.30634915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0356 -3.9952 0.3320 5.6885 -151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992 -0.8925 7.0404 -6.1479 21.5417 -11.4363 6.1992 179.3872 -8.0296 -17.4371 60.8973 -100.3599 2.7494 -6.0073 7.9554 16.7664 12.4969 -12511.9638 -2049.6085 -884.3196 240.3264 -273.4981 169.5308 35.5726 -46.5057 -4.5122 -2441.7620 -2291.4325 -501.2084 117.3484 -53.9222 9.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2119.444323 4.348E-9 3.301E-6 -0.494314,4.2731228,-3.7788088,16.6027938,7.6355821,-4.9050666 C01 [X(C14H16Cl1O5P1S1)] -1.5669069 1.5978624 0.0186119 0.000002623 0.000001805 0.000000162 0.000001267 -0.000002622 -0.000003564 0.000002824 0.000006740 0.000008153 0.000000295 -0.000011938 -0.000005611 -0.000002551 -0.000005401 -0.000000325 0.000001960 -0.000008150 0.000006564 -0.000004788 0.000005223 0.000000067 -0.000001980 0.000004943 -0.000001349 -0.000000899 0.000001669 0.000001283 -0.000005719 0.000007022 -0.000001205 0.000002502 0.000002890 0.000001316 -0.000002306 0.000008328 0.000003861 0.000003908 -0.000001447 -0.000003020 0.000001913 -0.000000332 0.000001176 -0.000001727 -0.000001178 0.000000904 -0.000004132 -0.000001195 -0.000001328 -0.000000261 0.000000833 0.000001067 0.000009155 -0.000002240 -0.000001911 0.000003009 0.000006118 -0.000012889 0.000000272 -0.000006393 0.000002368 0.000000137 -0.000004518 0.000000576 -0.000001422 0.000002912 0.000001005 -0.000001331 0.000000251 0.000000519 -0.000001102 0.000000638 0.000001215 -0.000000122 0.000000334 0.000002036 -0.000000217 0.000000380 0.000000844 -0.000000910 -0.000000134 0.000000940 -0.000000639 0.000000931 0.000001136 -0.000000555 -0.000001730 0.000000333 0.000001881 -0.000001467 0.000000117 -0.000000499 0.000000990 0.000000627 -0.000000277 -0.000000439 0.000000629 0.000000046 0.000000648 -0.000002091 0.000000520 -0.000001275 -0.000002245 -0.000000065 0.000000071 -0.000002577 0.000000207 -0.000001736 -0.000000059 0.000000152 -0.000000544 0.000000622 -0.000001168 0.000000012 0.000000657 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:6.0331,-.3571,.4258;-3.0289,.7284,2.0139;-2.9907,.0385,.2046;-1.8931,.7204,-.798;2.3324,-1.4024,-.5752;-2.6495,-1.5123,.012;-4.3078,.209,-.687;4.2494,-2.5173,-.5257;2.1936,.92,.0663;1.6006,-.2694,-.3873;3.6226,.9297,.3384;-.5424,.7676,-.4875;.2417,-.3592,-.6718;1.3567,2.0407,.2325;.0011,1.972,-.0374;4.3155,-.2235,.139;4.2567,2.2021,.8235;3.6957,-1.4714,-.3343;-3.0022,-2.5413,.9831;-4.9594,1.5013,-.8451;-4.4842,-2.8625,.9472;-6.2588,1.2639,-1.5839;-.1886,-1.2893,-1.0156;1.7734,2.9748,.5843;-.6492,2.8246,.1038;5.3243,2.0888,.9889;3.7929,2.5201,1.7618;4.1024,3.0024,.0938;-2.683,-2.207,1.9731;-2.3953,-3.3956,.6839;-4.2874,2.155,-1.4081;-5.1269,1.9319,.1459;-4.7955,-3.1355,-.063;-4.6906,-3.7022,1.6169;-5.0782,-2.0081,1.2786;-6.9091,.5986,-1.0123;-6.0707,.8144,-2.561;-6.7773,2.2151,-1.7317; Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization Coumaphos CONF39 gas 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:6.0331,-.3571,.4258;-3.0289,.7284,2.0139;-2.9907,.0385,.2046;-1.8931,.7204,-.798;2.3324,-1.4024,-.5752;-2.6495,-1.5123,.012;-4.3078,.209,-.687;4.2494,-2.5173,-.5257;2.1936,.92,.0663;1.6006,-.2694,-.3873;3.6226,.9297,.3384;-.5424,.7676,-.4875;.2417,-.3592,-.6718;1.3567,2.0407,.2325;.0011,1.972,-.0374;4.3155,-.2235,.139;4.2567,2.2021,.8235;3.6957,-1.4714,-.3343;-3.0022,-2.5413,.9831;-4.9594,1.5013,-.8451;-4.4842,-2.8625,.9472;-6.2588,1.2639,-1.5839;-.1886,-1.2893,-1.0156;1.7734,2.9748,.5843;-.6492,2.8246,.1038;5.3243,2.0888,.9889;3.7929,2.5201,1.7618;4.1024,3.0024,.0938;-2.683,-2.207,1.9731;-2.3953,-3.3956,.6839;-4.2874,2.155,-1.4081;-5.1269,1.9319,.1459;-4.7955,-3.1355,-.063;-4.6906,-3.7022,1.6169;-5.0782,-2.0081,1.2786;-6.9091,.5986,-1.0123;-6.0707,.8144,-2.561;-6.7773,2.2151,-1.7317; Optimization Coumaphos CONF39 gas 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 1.7465 1.9367 1.6355 1.5996 1.5996 1.3868 1.3619 1.3861 1.4582 1.456 1.1988 1.4043 1.4547 1.4085 1.3913 1.3601 1.5021 1.3851 1.3959 1.0808 1.3839 1.0816 1.0816 1.4716 1.0862 1.094 1.0939 1.5168 1.0926 1.0898 1.5135 1.0936 1.0934 1.0918 1.0937 1.0921 1.0919 1.0918 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.9381 117.5209 117.8075 100.7926 99.5819 102.2297 122.0499 123.0885 123.5277 121.5769 118.7409 117.4609 123.7982 121.4902 116.2874 122.2223 117.8658 118.7322 123.402 119.595 118.7378 121.6314 118.2368 120.6266 121.1322 121.2958 119.7751 118.9277 119.151 119.2216 121.623 122.8062 113.7183 123.4754 112.0695 110.1393 110.1696 108.4432 108.4475 107.4356 118.0306 115.3388 126.6306 111.7187 108.4725 103.6303 111.8183 111.8146 109.0186 107.3403 108.1482 108.6466 111.7135 111.8852 108.9835 110.6971 109.4195 111.0132 108.7129 108.7373 108.1944 110.5662 110.704 109.6746 108.6797 108.5641 108.5967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 55.2798 -72.7307 -177.2602 31.4333 158.4046 -99.197 51.6201 -74.5748 -177.9252 79.0629 -103.0779 0.1777 -179.9346 179.7315 -0.2605 74.678 -49.0233 -164.7793 -172.4797 66.842 -51.3155 -0.0001 -179.8811 -179.9284 0.1906 -0.0686 179.9918 179.8549 -0.0848 0.176 179.7286 -179.7484 -0.1957 179.6365 0.3856 -0.4766 -179.7276 -179.9492 -0.0286 -0.0126 179.908 -179.8269 59.3563 -58.9838 0.237 -120.5798 121.0801 178.2036 -2.5494 0.4083 179.6553 -177.8723 2.8847 -0.0587 -179.3017 -0.2412 178.9829 -179.7976 -0.5735 -179.8856 0.1232 0.1873 -179.8039 54.7447 174.5359 -66.118 176.5372 -63.6716 55.6745 -60.8922 58.899 178.2451 60.8151 -59.6826 -179.4971 179.2113 58.7137 -61.1009 -58.2887 -178.7864 61.3991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00142 0.00251 0.00275 0.00294 0.00334 0.00458 0.00511 0.00552 0.00732 0.01005 0.01296 0.01653 0.01751 0.01823 0.01934 0.02130 0.02244 0.02445 0.02648 0.02800 0.02872 0.04353 0.04360 0.04451 0.04480 0.04562 0.04657 0.05515 0.05780 0.05849 0.06015 0.06237 0.09626 0.09651 0.10582 0.11162 0.11302 0.12112 0.12234 0.12386 0.12407 0.12487 0.12532 0.12564 0.13097 0.13367 0.13597 0.14325 0.14389 0.14675 0.14843 0.15341 0.16278 0.16548 0.16622 0.16759 0.17654 0.18053 0.19048 0.19455 0.20445 0.20694 0.20965 0.22153 0.22934 0.24037 0.24542 0.25349 0.27794 0.28071 0.28553 0.28583 0.29283 0.30192 0.30594 0.31092 0.31897 0.32838 0.32937 0.33100 0.33363 0.33390 0.33537 0.33592 0.33654 0.33701 0.34288 0.34337 0.34360 0.34744 0.34995 0.35493 0.35728 0.36393 0.36480 0.37158 0.37641 0.38308 0.40843 0.41292 0.42871 0.44683 0.45961 0.47742 0.51646 0.56127 0.88407 Angle between quadratic step and forces= 57.90 degrees. 1 2 0.00092833 0.00000046 0.00000025 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 3.30039 3.65990 3.09061 3.02277 3.02283 2.62059 2.57356 2.61934 2.75552 2.75135 2.26536 2.65367 2.74907 2.66174 2.62915 2.57022 2.83854 2.61752 2.63783 2.04248 2.61521 2.04399 2.04391 2.78086 2.05269 2.06730 2.06722 2.86641 2.06477 2.05950 2.86002 2.06662 2.06620 2.06319 2.06675 2.06372 2.06342 2.06327 2.06619 2.02350 2.05113 2.05613 1.75916 1.73803 1.78425 2.13017 2.14830 2.15596 2.12192 2.07242 2.05008 2.16069 2.12040 2.02960 2.13318 2.05715 2.07227 2.15377 2.08733 2.07236 2.12287 2.06362 2.10533 2.11416 2.11701 2.09047 2.07568 2.07958 2.08081 2.12272 2.14337 1.98476 2.15505 1.95598 1.92229 1.92282 1.89269 1.89277 1.87510 2.06002 2.01304 2.21012 1.94986 1.89320 1.80869 1.95160 1.95153 1.90273 1.87344 1.88754 1.89624 1.94977 1.95277 1.90212 1.93203 1.90973 1.93755 1.89740 1.89782 1.88835 1.92974 1.93215 1.91418 1.89682 1.89480 1.89537 0.96481 -1.26939 -3.09377 0.54861 2.76468 -1.73131 0.90094 -1.30158 -3.10538 1.37991 -1.79905 0.00310 -3.14045 3.13691 -0.00455 1.30338 -0.85562 -2.87594 -3.01034 1.16661 -0.89562 -0.00000 -3.13952 -3.14034 0.00333 -0.00120 3.14145 3.13906 -0.00148 0.00307 3.13686 -3.13720 -0.00342 3.13525 0.00673 -0.00832 -3.13684 -3.14071 -0.00050 -0.00022 3.13999 -3.13857 1.03596 -1.02946 0.00414 -2.10451 2.11325 3.11024 -0.04450 0.00713 3.13558 -3.10446 0.05035 -0.00102 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8.565288 5.747523 6.226323 0.000000 11.395783 3.056067 2.855150 3.579934 8.202378 4.244829 2.081646 10.400034 7.390481 7.098540 8.808801 4.772277 5.894055 6.485081 5.131409 9.685321 9.411873 9.468418 5.022434 1.093384 4.903257 2.172482 6.009339 6.992427 4.566012 10.486257 9.084024 9.291340 5.142146 6.011171 1.780280 0.000000 11.190109 4.729058 3.661036 4.881793 7.353454 2.691803 3.436915 9.077794 8.081525 7.016454 9.356909 5.788255 5.783758 8.045525 7.006739 9.567234 10.545984 8.656974 2.159495 4.705103 1.091793 4.879413 5.053716 8.994763 7.262437 11.437209 10.443984 10.810727 3.077470 2.527240 5.482407 5.082508 0.000000 11.296317 4.748588 4.344786 5.763410 7.708215 3.396687 4.555401 9.269166 8.435678 7.441825 9.601992 6.451045 6.382886 8.453869 7.546190 9.767080 10.749124 8.894540 2.144775 5.762819 1.093677 6.112836 5.746330 9.350533 7.824467 11.585653 10.521782 11.161932 2.528460 2.496556 6.604589 5.839332 1.776040 0.000000 11.265679 3.497004 3.114478 4.679944 7.662949 2.783701 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3.348830 12.059761 9.240505 8.841370 10.681574 6.520568 7.550983 8.369635 6.991201 11.510780 11.326002 11.190485 6.651673 2.144829 6.182002 1.093382 7.497029 8.891356 6.426092 12.404267 11.136741 11.059914 7.074149 7.517853 2.511532 2.515829 5.944782 7.112104 5.457500 1.774246 1.774541 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:-6.2089,.2776,.2006;2.8366,-.5914,2.0014;2.8219,.0013,.1577;1.752,-.7484,-.8262;-2.5051,1.322,-.7899;2.4633,1.5347,-.1229;4.1571,-.197,-.7006;-4.4375,2.4101,-.8331;-2.3466,-.9611,-.0238;-1.7616,.2111,-.5295;-3.7801,-.977,.2236;.3966,-.7987,-.5373;-.3991,.3055,-.7947;-1.4978,-2.0592,.2162;-.1386,-1.9853,-.0333;-4.4848,.154,-.0488;-4.4056,-2.231,.7644;-3.8733,1.3839,-.5768;2.7845,2.6185,.7982;4.829,-1.4863,-.7785;4.2624,2.9588,.7711;6.1382,-1.2695,-1.5062;.0247,1.2222,-1.1798;-1.9082,-2.9794,.6098;.5205,-2.8198,.1642;-5.4774,-2.1246,.905;-3.9546,-2.4923,1.7262;-4.2274,-3.0664,.081;2.4519,2.3324,1.7989;2.1716,3.447,.4437;4.1762,-2.1785,-1.3177;4.9842,-1.8615,.2367;4.5883,3.1824,-.2466;4.4453,3.8356,1.3988;4.8618,2.1318,1.1577;6.7689,-.5657,-.9594;5.9618,-.8751,-2.5089;6.6721,-2.2196,-1.5942; 0.5065024 0.0958336 0.0881755 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= 1.57D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.07D-07 NBFU= 601 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. 1 Closed 1 1 1 -2119.44432300030 -2119.44432300 1 2.113640890968e+03 -9.556593754249e+03 3.045252392290e+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 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. 11780 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= 730000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.54% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.77D-14 1.00D-09 XBig12= 3.65D+02 1.29D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.77D-14 1.00D-09 XBig12= 7.63D+01 1.89D+00. 114 vectors produced by pass 2 Test12= 4.77D-14 1.00D-09 XBig12= 8.19D-01 8.92D-02. 114 vectors produced by pass 3 Test12= 4.77D-14 1.00D-09 XBig12= 5.83D-03 5.36D-03. 114 vectors produced by pass 4 Test12= 4.77D-14 1.00D-09 XBig12= 2.12D-05 3.58D-04. 104 vectors produced by pass 5 Test12= 4.77D-14 1.00D-09 XBig12= 4.40D-08 1.47D-05. 49 vectors produced by pass 6 Test12= 4.77D-14 1.00D-09 XBig12= 5.75D-11 6.53D-07. 3 vectors produced by pass 7 Test12= 4.77D-14 1.00D-09 XBig12= 7.18D-14 3.08D-08. 1 vectors produced by pass 8 Test12= 4.77D-14 1.00D-09 XBig12= 1.03D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.018 -24.322 233.619 -7.518 -16.481 170.679 439.935 -59.579 383.026 -11.039 -45.571 285.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57120S 2024-09-17T16:58:22.000 -101.56655 -88.81774 -77.21629 -19.20394 -19.18345 -19.17173 -19.17044 -19.11964 -10.32329 -10.27376 -10.26954 -10.26057 -10.24856 -10.24782 -10.23989 -10.21891 -10.21072 -10.20125 -10.20034 -10.19689 -10.18075 -10.17769 -9.48102 -7.90568 -7.24587 -7.23589 -7.23518 -6.69648 -5.87007 -5.86228 -5.86221 -4.85898 -4.85837 -4.85664 -1.13854 -1.12013 -1.06996 -1.05670 -1.05211 -0.90938 -0.88888 -0.83472 -0.80207 -0.78840 -0.77738 -0.76529 -0.74709 -0.73923 -0.68011 -0.67707 -0.65752 -0.64397 -0.63035 -0.61582 -0.56970 -0.55241 -0.54728 -0.53814 -0.52928 -0.50204 -0.49807 -0.49676 -0.48105 -0.47505 -0.46726 -0.46151 -0.46022 -0.45304 -0.44605 -0.44423 -0.43718 -0.42819 -0.42169 -0.41124 -0.40731 -0.40557 -0.39898 -0.39839 -0.38776 -0.37840 -0.37538 -0.36549 -0.35895 -0.35036 -0.34531 -0.33624 -0.33153 -0.32525 -0.30999 -0.29834 -0.27409 -0.25957 -0.25694 -0.24777 -0.08535 -0.03694 -0.02370 -0.01071 -0.00512 0.00379 0.00514 0.01116 0.01488 0.01930 0.02109 0.02460 0.02987 0.03303 0.03716 0.03877 0.04505 0.04644 0.04953 0.05278 0.05452 0.05709 0.05973 0.06441 0.06851 0.07101 0.07244 0.07564 0.07717 0.08321 0.08521 0.08680 0.09096 0.09351 0.09449 0.10093 0.10282 0.10627 0.10959 0.11265 0.11632 0.11824 0.12284 0.12526 0.12961 0.13339 0.13522 0.13798 0.14138 0.14603 0.14998 0.15216 0.15335 0.15565 0.15722 0.16008 0.16446 0.16916 0.17163 0.17355 0.17835 0.18136 0.18469 0.18712 0.19080 0.19390 0.19525 0.19869 0.20097 0.20478 0.20678 0.20979 0.21325 0.21720 0.22015 0.22201 0.22284 0.22765 0.23157 0.23451 0.23484 0.24158 0.24773 0.24905 0.25011 0.25428 0.25752 0.26344 0.26514 0.26883 0.27007 0.27532 0.27789 0.27867 0.28556 0.28649 0.29023 0.29254 0.29768 0.30325 0.30403 0.31008 0.31537 0.31848 0.32117 0.32431 0.32660 0.33084 0.33760 0.34346 0.34602 0.34862 0.35414 0.35937 0.36488 0.36862 0.37340 0.37862 0.38377 0.38539 0.39193 0.39622 0.40478 0.41014 0.41238 0.41441 0.42300 0.42544 0.43098 0.43545 0.44578 0.45148 0.45865 0.46439 0.47083 0.47992 0.48134 0.48742 0.49262 0.49927 0.50700 0.51636 0.51839 0.52678 0.53473 0.53611 0.54311 0.54788 0.55230 0.55889 0.56186 0.57371 0.57751 0.58714 0.58827 0.59663 0.59990 0.60276 0.61388 0.62074 0.62157 0.62864 0.63350 0.63592 0.64434 0.64775 0.65365 0.66089 0.66279 0.66709 0.67456 0.68458 0.69108 0.69324 0.69939 0.70430 0.70943 0.71301 0.71940 0.72514 0.72937 0.73767 0.74112 0.74259 0.75539 0.76601 0.77433 0.78484 0.79495 0.80831 0.82641 0.83393 0.83826 0.84272 0.84725 0.85307 0.86353 0.86578 0.87018 0.87509 0.88249 0.88463 0.89807 0.90367 0.91247 0.92157 0.92538 0.93898 0.94535 0.95164 0.95995 0.96168 0.96970 0.97727 0.98026 0.99524 0.99733 1.00848 1.01192 1.01687 1.02278 1.03502 1.04335 1.04755 1.06991 1.07548 1.08727 1.09132 1.09537 1.10934 1.11617 1.12267 1.13737 1.15396 1.15899 1.16318 1.18482 1.19016 1.20505 1.21219 1.22009 1.22854 1.23310 1.23998 1.25517 1.25905 1.26523 1.27323 1.28785 1.30491 1.31201 1.32108 1.33859 1.34847 1.35711 1.38115 1.39273 1.39895 1.41218 1.42842 1.43521 1.44165 1.44756 1.46095 1.46805 1.48311 1.49110 1.49968 1.51829 1.52277 1.52669 1.53236 1.54415 1.54752 1.55324 1.55772 1.56739 1.57519 1.57898 1.58268 1.58919 1.59203 1.61139 1.61531 1.61978 1.62799 1.63708 1.64191 1.65336 1.66887 1.67964 1.68776 1.70731 1.71359 1.72117 1.72350 1.72622 1.73700 1.74405 1.75390 1.76175 1.78003 1.79470 1.80176 1.80920 1.81321 1.82492 1.82910 1.83854 1.84147 1.84503 1.85352 1.86336 1.86694 1.88013 1.90579 1.91733 1.92642 1.93099 1.95220 1.96211 1.97157 1.98521 1.99557 2.00452 2.00958 2.01360 2.02982 2.04378 2.05499 2.06139 2.08203 2.08746 2.10510 2.11612 2.14856 2.16431 2.17403 2.19347 2.20120 2.20584 2.24552 2.24875 2.25278 2.27032 2.27799 2.30092 2.31365 2.32069 2.32459 2.35003 2.38833 2.41042 2.43642 2.44688 2.45204 2.45964 2.47479 2.48178 2.48534 2.48958 2.49957 2.53748 2.53954 2.54238 2.54380 2.56320 2.56603 2.57107 2.57718 2.60231 2.60586 2.62415 2.62739 2.63154 2.64224 2.65444 2.66688 2.67664 2.69220 2.70054 2.71156 2.72477 2.74286 2.75309 2.76041 2.77829 2.78639 2.79919 2.80503 2.81922 2.83551 2.84154 2.85545 2.86273 2.87926 2.88691 2.89249 2.90321 2.90754 2.91581 2.92808 2.94676 2.95914 2.96628 2.97649 3.01362 3.02979 3.05443 3.07406 3.08820 3.09322 3.09921 3.10709 3.11958 3.16422 3.18498 3.20091 3.20697 3.21991 3.25966 3.26394 3.28339 3.29678 3.33024 3.37710 3.38120 3.40274 3.43783 3.45434 3.49867 3.53539 3.56700 3.64607 3.65489 3.70893 3.76314 3.77464 3.79283 3.79577 3.80032 3.80351 3.80390 3.81791 3.82431 3.96087 3.96384 3.98455 4.05390 4.11891 4.15000 4.17611 4.21004 4.21355 4.26520 4.31775 4.51467 4.82395 4.98490 5.04024 5.05792 5.06852 5.08909 5.10928 5.13789 5.16165 5.21374 5.35655 5.44643 5.51325 5.65973 5.70479 5.98942 7.24762 7.99244 9.79095 13.98309 14.00745 14.02568 17.37941 17.39277 17.51008 23.50803 23.69098 23.83218 23.84234 23.86126 23.90872 23.92111 23.94454 23.95661 23.96435 24.00948 24.08291 24.08665 24.16386 25.82985 26.17569 26.65827 49.88785 49.89730 49.92035 49.94622 50.04840 163.36792 189.19360 215.78625 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 0.432951 -0.089039 -0.132749 -0.090213 -0.105415 -0.100123 0.024925 -0.236424 0.846919 -1.192260 0.319091 -0.275318 -0.008720 -0.411671 -0.095181 -0.099137 -0.448326 0.350419 -0.253440 -0.140446 -0.452027 -0.504891 0.167030 0.140206 0.142794 0.177687 0.174700 0.173041 0.193190 0.166465 0.179781 0.199264 0.160322 0.148359 0.182687 0.152343 0.154074 0.149130 -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 0.432951 -0.089039 -0.132749 -0.090213 -0.105415 -0.100123 0.024925 -0.236424 0.846919 -1.192260 0.319091 -0.275318 0.158310 -0.271465 0.047613 -0.099137 0.077102 0.350419 0.106216 0.238599 0.039341 -0.049343 -0.00000 1.58774420e+00 -1.57184808e+00 1.30635556e-01 3.40018177e+02 -2.43223581e+01 2.33618673e+02 -7.51811884e+00 -1.64809929e+01 1.70678840e+02 -2.7899 -0.0022 -0.0021 -0.0014 1.6587 3.8669 12.5735 23.8040 27.0722 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 11.9926 23.8019 27.0677 31.4634 43.7620 53.9017 65.3608 80.5685 83.4596 115.7648 137.9996 152.9215 156.8363 181.2849 222.2338 226.6109 247.2834 257.1191 261.0429 262.3771 303.0374 313.0977 334.1343 342.7682 366.9696 378.5962 390.9805 429.9691 445.6684 458.8995 469.0117 496.3103 518.7142 547.1117 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Coumaphos CONF39 gas Redundant internal coordinates found in file. 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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 2278.2973083284 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 -0.0411603375 0.000000 9.263946 0.000000 9.035188 1.936736 0.000000 8.092214 3.032601 1.635481 0.000000 3.973684 6.323563 5.569530 4.734037 0.000000 8.768883 3.028625 1.599580 2.492630 5.017552 0.000000 10.416007 3.033182 1.599614 2.470731 6.833827 2.490272 0.000000 2.958711 8.364056 7.712570 6.948869 2.218123 6.992335 8.982377 0.000000 4.062326 5.577088 5.260468 4.181829 2.413413 5.419788 6.583348 4.048703 0.000000 4.507337 5.309795 4.639528 3.654364 1.361872 4.446083 5.935298 3.476822 1.404261 0.000000 2.733880 6.862237 6.674400 5.635440 2.817467 6.738609 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11.326002 11.190485 6.651673 2.144829 6.182002 1.093382 7.497029 8.891356 6.426092 12.404267 11.136741 11.059914 7.074149 7.517853 2.511532 2.515829 5.944782 7.112104 5.457500 1.774246 1.774541 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:-6.2089,.2776,.2006;2.8366,-.5914,2.0014;2.8219,.0013,.1577;1.752,-.7484,-.8262;-2.5051,1.322,-.7899;2.4633,1.5347,-.1229;4.1571,-.197,-.7006;-4.4375,2.4101,-.8331;-2.3466,-.9611,-.0238;-1.7616,.2111,-.5295;-3.7801,-.977,.2236;.3966,-.7987,-.5373;-.3991,.3055,-.7947;-1.4978,-2.0592,.2162;-.1386,-1.9853,-.0333;-4.4848,.154,-.0488;-4.4056,-2.231,.7644;-3.8733,1.3839,-.5768;2.7845,2.6185,.7982;4.829,-1.4863,-.7785;4.2624,2.9588,.7711;6.1382,-1.2695,-1.5062;.0247,1.2222,-1.1798;-1.9082,-2.9794,.6098;.5205,-2.8198,.1642;-5.4774,-2.1246,.905;-3.9546,-2.4923,1.7262;-4.2274,-3.0664,.081;2.4519,2.3324,1.7989;2.1716,3.447,.4437;4.1762,-2.1785,-1.3177;4.9842,-1.8615,.2367;4.5883,3.1824,-.2466;4.4453,3.8356,1.3988;4.8618,2.1318,1.1577;6.7689,-.5657,-.9594;5.9618,-.8751,-2.5089;6.6721,-2.2196,-1.5942; 0.5065024 0.0958336 0.0881755 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= 1.57D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.07D-07 NBFU= 601 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. 1 Closed 1 1 1 -2119.44432300029 -2119.44432300027 0.000000000019 -2119.44432300 2 2.113640890754e+03 -9.556593751973e+03 3.045252390227e+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. PT683.400S 2024-09-17T16:59:49.000 -101.56655 -88.81774 -77.21629 -19.20394 -19.18345 -19.17173 -19.17044 -19.11964 -10.32329 -10.27376 -10.26954 -10.26057 -10.24856 -10.24782 -10.23989 -10.21891 -10.21072 -10.20125 -10.20034 -10.19689 -10.18075 -10.17769 -9.48102 -7.90568 -7.24587 -7.23589 -7.23518 -6.69648 -5.87007 -5.86228 -5.86221 -4.85898 -4.85837 -4.85664 -1.13854 -1.12013 -1.06996 -1.05670 -1.05211 -0.90938 -0.88888 -0.83472 -0.80207 -0.78840 -0.77738 -0.76529 -0.74709 -0.73923 -0.68011 -0.67707 -0.65752 -0.64397 -0.63035 -0.61582 -0.56970 -0.55241 -0.54728 -0.53814 -0.52928 -0.50204 -0.49807 -0.49676 -0.48105 -0.47505 -0.46726 -0.46151 -0.46022 -0.45304 -0.44605 -0.44423 -0.43718 -0.42819 -0.42169 -0.41124 -0.40731 -0.40557 -0.39898 -0.39839 -0.38776 -0.37840 -0.37538 -0.36549 -0.35895 -0.35036 -0.34531 -0.33624 -0.33153 -0.32525 -0.30999 -0.29834 -0.27409 -0.25957 -0.25694 -0.24777 -0.08535 -0.03694 -0.02370 -0.01071 -0.00512 0.00379 0.00514 0.01116 0.01488 0.01930 0.02109 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1.44165 1.44756 1.46095 1.46805 1.48311 1.49110 1.49968 1.51829 1.52277 1.52669 1.53236 1.54415 1.54752 1.55324 1.55772 1.56739 1.57519 1.57898 1.58268 1.58919 1.59203 1.61139 1.61531 1.61978 1.62799 1.63708 1.64191 1.65336 1.66887 1.67964 1.68776 1.70731 1.71359 1.72117 1.72350 1.72622 1.73700 1.74405 1.75390 1.76175 1.78003 1.79470 1.80176 1.80920 1.81321 1.82492 1.82910 1.83854 1.84147 1.84503 1.85352 1.86336 1.86694 1.88013 1.90579 1.91733 1.92642 1.93099 1.95220 1.96211 1.97157 1.98521 1.99557 2.00452 2.00958 2.01360 2.02982 2.04378 2.05499 2.06139 2.08203 2.08746 2.10510 2.11612 2.14856 2.16431 2.17403 2.19347 2.20120 2.20584 2.24552 2.24875 2.25278 2.27032 2.27799 2.30092 2.31365 2.32069 2.32459 2.35003 2.38833 2.41042 2.43642 2.44688 2.45204 2.45964 2.47479 2.48178 2.48534 2.48958 2.49957 2.53748 2.53954 2.54238 2.54380 2.56320 2.56603 2.57107 2.57718 2.60231 2.60586 2.62415 2.62739 2.63154 2.64224 2.65444 2.66688 2.67664 2.69220 2.70054 2.71156 2.72477 2.74286 2.75309 2.76041 2.77829 2.78639 2.79919 2.80503 2.81922 2.83551 2.84154 2.85545 2.86273 2.87926 2.88691 2.89249 2.90321 2.90754 2.91581 2.92808 2.94676 2.95914 2.96628 2.97649 3.01362 3.02979 3.05443 3.07406 3.08820 3.09322 3.09921 3.10709 3.11958 3.16422 3.18498 3.20091 3.20697 3.21991 3.25966 3.26394 3.28339 3.29678 3.33024 3.37710 3.38120 3.40274 3.43783 3.45434 3.49867 3.53539 3.56700 3.64607 3.65489 3.70893 3.76314 3.77464 3.79283 3.79577 3.80032 3.80351 3.80390 3.81791 3.82431 3.96087 3.96384 3.98455 4.05390 4.11891 4.15000 4.17611 4.21004 4.21355 4.26520 4.31775 4.51467 4.82395 4.98490 5.04024 5.05792 5.06852 5.08909 5.10928 5.13789 5.16165 5.21374 5.35655 5.44643 5.51325 5.65973 5.70479 5.98942 7.24762 7.99244 9.79095 13.98309 14.00745 14.02568 17.37941 17.39277 17.51008 23.50803 23.69098 23.83218 23.84234 23.86126 23.90872 23.92111 23.94454 23.95661 23.96435 24.00948 24.08291 24.08665 24.16386 25.82985 26.17569 26.65827 49.88785 49.89730 49.92035 49.94622 50.04840 163.36792 189.19360 215.78625 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 0.432951 -0.089039 -0.132749 -0.090213 -0.105415 -0.100122 0.024925 -0.236424 0.846919 -1.192260 0.319091 -0.275318 -0.008720 -0.411671 -0.095181 -0.099137 -0.448326 0.350419 -0.253440 -0.140446 -0.452027 -0.504891 0.167030 0.140206 0.142794 0.177687 0.174700 0.173041 0.193190 0.166465 0.179781 0.199264 0.160322 0.148359 0.182687 0.152343 0.154074 0.149130 -0.00000 4.0356 -3.9952 0.3320 5.6885 -151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992 -0.8925 7.0404 -6.1479 21.5417 -11.4363 6.1992 179.3872 -8.0296 -17.4371 60.8973 -100.3599 2.7494 -6.0073 7.9554 16.7664 12.4969 -12511.9635 -2049.6085 -884.3196 240.3264 -273.4981 169.5308 35.5726 -46.5057 -4.5122 -2441.7620 -2291.4325 -501.2084 117.3484 -53.9222 9.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Coumaphos CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.444323 RMSD=5.178e-09 Dipole=-1.5669066,1.5978623,0.0186121 Quadrupole=-0.4943118,4.2731222,-3.7788104,16.6027925,7.6355812,-4.9050663 PG=C01 [X(C14H16Cl1O5P1S1)] 0 6.0331276406 -0.3570858184 0.4258333294 0 -3.0289086932 0.7283809603 2.0139007135 0 -2.9906846339 0.0384983887 0.2046061564 0 -1.8931116997 0.7204002924 -0.7979614043 0 2.3324043237 -1.4024480661 -0.5751793409 0 -2.6494643053 -1.5123448759 0.0119665659 0 -4.3077811035 0.2089581295 -0.6870024068 0 4.2493506321 -2.5173204559 -0.52574319 0 2.1935566922 0.9199981178 0.0663258473 0 1.6006172097 -0.2693564693 -0.3873340622 0 3.6225960022 0.9296912549 0.3384127273 0 -0.542366346 0.7676343019 -0.4875475014 0 0.2417010321 -0.359247706 -0.6718439691 0 1.3567041143 2.0407301803 0.2324701365 0 0.0010941731 1.9719814342 -0.0373500058 0 4.3155375461 -0.223537079 0.1389823189 0 4.2566752097 2.2020594637 0.8234905996 0 3.69566552 -1.4714457996 -0.3343049427 0 -3.0022187269 -2.5412957652 0.9830747507 0 -4.959443339 1.5012980394 -0.8450849654 0 -4.4842192424 -2.8625256361 0.9472007435 0 -6.2587949564 1.2639121595 -1.5839231659 0 -0.1885561927 -1.289272386 -1.0155512653 0 1.7734208311 2.9748082302 0.5842931129 0 -0.6491913583 2.8246460104 0.1038145634 0 5.3242512147 2.0887921794 0.9889148641 0 3.7928786788 2.5201168056 1.7618375235 0 4.1024391408 3.0023767107 0.0938479033 0 -2.683014888 -2.2069591449 1.9731091611 0 -2.3952838525 -3.3956418031 0.6839468022 0 -4.2874482106 2.1550335415 -1.4081376378 0 -5.1268859472 1.9319286427 0.1458783804 0 -4.7955456282 -3.1354623034 -0.063043006 0 -4.6905979303 -3.7022215834 1.6168638535 0 -5.0782362007 -2.0081423297 1.2785540069 0 -6.9090888134 0.598622017 -1.0122682143 0 -6.0707000835 0.8144277684 -2.5610026117 0 -6.7773282603 2.2151082292 -1.7316854916 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 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:6.0331,-.3571,.4258;-3.0289,.7284,2.0139;-2.9907,.0385,.2046;-1.8931,.7204,-.798;2.3324,-1.4024,-.5752;-2.6495,-1.5123,.012;-4.3078,.209,-.687;4.2494,-2.5173,-.5257;2.1936,.92,.0663;1.6006,-.2694,-.3873;3.6226,.9297,.3384;-.5424,.7676,-.4875;.2417,-.3592,-.6718;1.3567,2.0407,.2325;.0011,1.972,-.0374;4.3155,-.2235,.139;4.2567,2.2021,.8235;3.6957,-1.4714,-.3343;-3.0022,-2.5413,.9831;-4.9594,1.5013,-.8451;-4.4842,-2.8625,.9472;-6.2588,1.2639,-1.5839;-.1886,-1.2893,-1.0156;1.7734,2.9748,.5843;-.6492,2.8246,.1038;5.3243,2.0888,.9889;3.7929,2.5201,1.7618;4.1024,3.0024,.0938;-2.683,-2.207,1.9731;-2.3953,-3.3956,.6839;-4.2874,2.155,-1.4081;-5.1269,1.9319,.1459;-4.7955,-3.1355,-.063;-4.6906,-3.7022,1.6169;-5.0782,-2.0081,1.2786;-6.9091,.5986,-1.0123;-6.0707,.8144,-2.561;-6.7773,2.2151,-1.7317; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF39 gas 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 2278.2973083284 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 -0.0411603375 0.000000 9.263946 0.000000 9.035188 1.936736 0.000000 8.092214 3.032601 1.635481 0.000000 3.973684 6.323563 5.569530 4.734037 0.000000 8.768883 3.028625 1.599580 2.492630 5.017552 0.000000 10.416007 3.033182 1.599614 2.470731 6.833827 2.490272 0.000000 2.958711 8.364056 7.712570 6.948869 2.218123 6.992335 8.982377 0.000000 4.062326 5.577088 5.260468 4.181829 2.413413 5.419788 6.583348 4.048703 0.000000 4.507337 5.309795 4.639528 3.654364 1.361872 4.446083 5.935298 3.476822 1.404261 0.000000 2.733880 6.862237 6.674400 5.635440 2.817467 6.738609 8.028811 3.608528 1.454743 2.460248 0.000000 6.733230 3.527276 2.646692 1.386759 3.602949 3.144468 3.811856 5.809728 2.795580 2.382807 4.249163 0.000000 5.894533 4.369559 3.372638 2.395615 2.338515 3.186858 4.584853 4.554106 2.447673 1.391287 3.756652 1.385132 0.000000 5.258883 4.912164 4.786387 3.656004 3.668755 5.359324 6.023887 5.451433 1.408533 2.404194 2.525846 2.397012 2.796589 0.000000 6.482632 3.864594 3.570384 2.394369 4.136550 4.378176 4.700713 6.200003 2.433990 2.775709 3.787194 1.395879 2.427983 1.383910 0.000000 1.746492 7.639526 7.311214 6.349504 2.415093 7.084378 8.673576 2.389076 2.411588 2.765845 1.360101 4.997418 4.155960 3.726975 4.844153 0.000000 3.140564 7.527851 7.588692 6.530260 4.318746 7.883536 8.922105 4.908465 2.544295 3.824740 1.502091 5.177567 4.991627 2.963978 4.347868 2.521019 0.000000 2.698766 7.454744 6.875873 6.021096 1.386096 6.354703 8.185555 1.198778 2.852339 2.416000 2.494664 4.795610 3.644282 4.257623 5.059173 1.471570 3.892283 0.000000 9.312292 3.428425 2.694714 3.878256 5.673036 1.458159 3.472398 7.406913 6.310077 5.312798 7.506764 4.377513 4.245363 6.368562 5.516414 7.722309 8.672740 6.909538 0.000000 11.220759 3.535274 2.667892 3.164556 7.853384 3.892632 1.455952 10.052520 7.234223 6.810224 8.682097 4.491844 5.526622 6.430072 5.047862 9.485184 9.392127 9.165643 4.849274 0.000000 10.824215 4.018755 3.346346 4.753608 7.135533 2.462514 3.483642 8.863632 7.725032 6.747647 8.970618 5.547501 5.587668 7.659579 6.667821 9.222429 10.102899 8.395706 1.516839 4.741422 0.000000 12.560180 4.864493 3.921864 4.469041 9.051837 4.825115 2.392457 11.217780 8.618808 8.096487 10.072188 5.841737 6.761877 7.867564 6.486868 10.816534 10.828244 10.398799 5.627999 1.513456 5.155889 0.000000 6.454139 4.616937 3.332219 2.644171 2.561636 2.676121 4.395526 4.630662 3.424295 2.153143 4.613231 2.152867 1.080834 3.877409 3.410076 4.770283 5.944035 3.947716 3.671344 5.529711 4.977976 6.609811 0.000000 5.410335 5.491137 5.609169 4.520668 4.562588 6.326453 6.800525 6.125838 2.160335 3.390948 2.768106 3.373919 3.878141 1.081635 2.129142 4.109753 2.611687 4.930317 7.307063 7.038879 8.565292 8.493811 4.958955 0.000000 7.408137 3.702136 3.640792 2.605453 5.217209 4.776926 4.566453 7.275209 3.422032 3.856905 4.679109 2.142993 3.395956 2.157474 1.081589 5.825907 4.997307 6.125858 5.924793 4.607595 6.911053 6.062343 4.288297 2.474360 0.000000 2.608043 8.525057 8.599826 7.560142 4.856573 8.803565 9.955829 4.966475 3.466771 4.617399 2.159236 6.192140 5.880760 4.039301 5.422441 2.662096 1.086238 4.132614 9.527216 10.462460 10.987419 11.893985 6.769066 3.682002 6.083330 0.000000 3.883544 7.057665 7.389190 6.490149 4.793866 7.799140 8.772626 5.551321 2.827184 4.148025 2.141165 5.188957 5.179229 2.916114 4.232630 3.230243 1.093966 4.509527 8.508685 9.188970 9.906908 10.668098 6.170669 2.381505 4.751186 1.768771 0.000000 3.888928 7.727469 7.688254 6.476833 4.794069 8.122661 8.896332 5.556306 2.825047 4.146672 2.141515 5.187129 5.176109 2.912566 4.230834 3.233260 1.093926 4.512634 9.055341 9.233231 10.433408 10.639189 6.169413 2.380257 4.754964 1.768787 1.763687 0.000000 9.043629 2.955931 2.874777 4.107580 5.682908 2.080792 3.943693 7.375519 6.098740 5.260751 7.229906 4.414229 4.354742 6.114901 5.358165 7.501848 8.301829 6.822954 1.092630 5.184160 2.174073 6.122551 3.999571 6.974191 5.740013 9.139936 8.020416 8.758492 0.000000 8.963123 4.379249 3.518180 4.403411 5.282921 2.015682 4.304682 6.810724 6.329586 5.185415 7.419082 4.705164 4.244001 6.620830 5.922354 7.442739 8.694958 6.468310 1.089842 5.735231 2.171904 6.463853 3.492096 7.613847 6.486707 9.474347 8.628523 9.138012 1.776990 0.000000 10.779076 3.915304 2.960111 2.857155 7.561213 4.260206 2.075490 9.771717 6.760383 6.448955 8.192722 4.098536 5.232297 5.878870 4.506014 9.058838 8.830879 8.833718 5.424502 1.093607 5.546372 2.170531 5.368266 6.432414 3.996410 9.906312 8.687561 8.565288 5.747523 6.226323 0.000000 11.395783 3.056067 2.855150 3.579934 8.202378 4.244829 2.081646 10.400034 7.390481 7.098540 8.808801 4.772277 5.894055 6.485081 5.131409 9.685321 9.411873 9.468418 5.022434 1.093384 4.903257 2.172482 6.009339 6.992427 4.566012 10.486257 9.084024 9.291340 5.142146 6.011171 1.780280 0.000000 11.190109 4.729058 3.661036 4.881793 7.353454 2.691803 3.436915 9.077794 8.081525 7.016454 9.356909 5.788255 5.783758 8.045525 7.006739 9.567234 10.545984 8.656974 2.159495 4.705103 1.091793 4.879413 5.053716 8.994763 7.262437 11.437209 10.443984 10.810727 3.077470 2.527240 5.482407 5.082508 0.000000 11.296317 4.748588 4.344786 5.763410 7.708215 3.396687 4.555401 9.269166 8.435678 7.441825 9.601992 6.451045 6.382886 8.453869 7.546190 9.767080 10.749124 8.894540 2.144775 5.762819 1.093677 6.112836 5.746330 9.350533 7.824467 11.585653 10.521782 11.161932 2.528460 2.496556 6.604589 5.839332 1.776040 0.000000 11.265679 3.497004 3.114478 4.679944 7.662949 2.783701 3.061462 9.514128 7.932369 7.099693 9.231425 5.603407 5.901240 7.674381 6.585787 9.629456 10.250534 8.937041 2.163656 4.103672 1.092072 4.504868 5.448730 8.500412 6.659752 11.183940 9.971729 10.525855 2.501803 3.078465 5.017538 4.099937 1.775006 1.770486 0.000000 13.056894 4.922432 4.141064 5.022030 9.465755 4.863089 2.650366 11.595541 9.171957 8.576656 10.623104 6.390544 7.222686 8.482475 7.112469 11.313424 11.428705 10.826155 5.394823 2.154969 4.658224 1.091917 6.980667 9.142278 6.736998 12.485189 11.221404 11.324985 5.885870 6.261447 3.074431 2.509035 4.394483 5.507385 3.923660 0.000000 12.521832 5.494510 4.211550 4.535350 8.914606 4.872258 2.643171 11.033869 8.672482 8.046647 10.118295 5.904564 6.692746 8.029548 6.676484 10.781522 10.956048 10.274497 5.765149 2.156631 5.323946 1.091833 6.435339 8.722979 6.366709 12.002951 10.903509 10.739093 6.415868 6.462435 2.511236 3.076816 4.844322 6.305503 4.867657 1.774273 0.000000 13.243068 5.503674 4.777607 5.192453 9.869724 5.828678 3.348830 12.059761 9.240505 8.841370 10.681574 6.520568 7.550983 8.369635 6.991201 11.510780 11.326002 11.190485 6.651673 2.144829 6.182002 1.093382 7.497029 8.891356 6.426092 12.404267 11.136741 11.059914 7.074149 7.517853 2.511532 2.515829 5.944782 7.112104 5.457500 1.774246 1.774541 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:-6.2089,.2776,.2006;2.8366,-.5914,2.0014;2.8219,.0013,.1577;1.752,-.7484,-.8262;-2.5051,1.322,-.7899;2.4633,1.5347,-.1229;4.1571,-.197,-.7006;-4.4375,2.4101,-.8331;-2.3466,-.9611,-.0238;-1.7616,.2111,-.5295;-3.7801,-.977,.2236;.3966,-.7987,-.5373;-.3991,.3055,-.7947;-1.4978,-2.0592,.2162;-.1386,-1.9853,-.0333;-4.4848,.154,-.0488;-4.4056,-2.231,.7644;-3.8733,1.3839,-.5768;2.7845,2.6185,.7982;4.829,-1.4863,-.7785;4.2624,2.9588,.7711;6.1382,-1.2695,-1.5062;.0247,1.2222,-1.1798;-1.9082,-2.9794,.6098;.5205,-2.8198,.1642;-5.4774,-2.1246,.905;-3.9546,-2.4923,1.7262;-4.2274,-3.0664,.081;2.4519,2.3324,1.7989;2.1716,3.447,.4437;4.1762,-2.1785,-1.3177;4.9842,-1.8615,.2367;4.5883,3.1824,-.2466;4.4453,3.8356,1.3988;4.8618,2.1318,1.1577;6.7689,-.5657,-.9594;5.9618,-.8751,-2.5089;6.6721,-2.2196,-1.5942; 0.5065024 0.0958336 0.0881755 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= 1.57D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.07D-07 NBFU= 601 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. 1 Closed 1 1 1 -2119.44432300029 -2119.44432300029 0.000000000000 -2119.44432300 2 2.113640890754e+03 -9.556593751973e+03 3.045252390227e+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 4.0555 305.72 0.3584 0.000 91 95 -0.13413 94 95 0.67415 -2119.29528629 2 Singlet-A 4.1383 299.60 0.0055 0.000 93 95 0.69229 3 Singlet-A 4.2325 292.93 0.0113 0.000 92 95 0.69029 4 Singlet-A 4.5073 275.08 0.0677 0.000 91 95 0.63373 94 95 0.13683 94 96 -0.23099 5 Singlet-A 4.6313 267.71 0.0002 0.000 90 95 0.68639 90 97 -0.14297 6 Singlet-A 5.1734 239.66 0.0293 0.000 91 95 0.21805 91 96 0.10935 91 97 -0.17706 93 96 -0.13786 93 97 0.10188 94 96 0.55802 94 97 0.22589 7 Singlet-A 5.3502 231.74 0.0254 0.000 92 96 -0.15732 93 96 0.67088 94 96 0.11310 8 Singlet-A 5.3980 229.69 0.0176 0.000 89 95 0.48075 94 96 0.15883 94 97 -0.47074 9 Singlet-A 5.4456 227.68 0.0109 0.000 92 96 0.67399 93 96 0.13048 10 Singlet-A 5.5551 223.19 0.0000 0.000 88 95 0.70168 PT22683.600S 2024-09-17T17:47:17.000 -101.56655 -88.81774 -77.21629 -19.20394 -19.18345 -19.17173 -19.17044 -19.11964 -10.32329 -10.27376 -10.26954 -10.26057 -10.24856 -10.24782 -10.23989 -10.21891 -10.21072 -10.20125 -10.20034 -10.19689 -10.18075 -10.17769 -9.48102 -7.90568 -7.24587 -7.23589 -7.23518 -6.69648 -5.87007 -5.86228 -5.86221 -4.85898 -4.85837 -4.85664 -1.13854 -1.12013 -1.06996 -1.05670 -1.05211 -0.90938 -0.88888 -0.83472 -0.80207 -0.78840 -0.77738 -0.76529 -0.74709 -0.73923 -0.68011 -0.67707 -0.65752 -0.64397 -0.63035 -0.61582 -0.56970 -0.55241 -0.54728 -0.53814 -0.52928 -0.50204 -0.49807 -0.49676 -0.48105 -0.47505 -0.46726 -0.46151 -0.46022 -0.45304 -0.44605 -0.44423 -0.43718 -0.42819 -0.42169 -0.41124 -0.40731 -0.40557 -0.39898 -0.39839 -0.38776 -0.37840 -0.37538 -0.36549 -0.35895 -0.35036 -0.34531 -0.33624 -0.33153 -0.32525 -0.30999 -0.29834 -0.27409 -0.25957 -0.25694 -0.24777 -0.08535 -0.03694 -0.02370 -0.01071 -0.00512 0.00379 0.00514 0.01116 0.01488 0.01930 0.02109 0.02460 0.02987 0.03303 0.03716 0.03877 0.04505 0.04644 0.04953 0.05278 0.05452 0.05709 0.05973 0.06441 0.06851 0.07101 0.07244 0.07564 0.07717 0.08321 0.08521 0.08680 0.09096 0.09351 0.09449 0.10093 0.10282 0.10627 0.10959 0.11265 0.11632 0.11824 0.12284 0.12526 0.12961 0.13339 0.13522 0.13798 0.14138 0.14603 0.14998 0.15216 0.15335 0.15565 0.15722 0.16008 0.16446 0.16916 0.17163 0.17355 0.17835 0.18136 0.18469 0.18712 0.19080 0.19390 0.19525 0.19869 0.20097 0.20478 0.20678 0.20979 0.21325 0.21720 0.22015 0.22201 0.22284 0.22765 0.23157 0.23451 0.23484 0.24158 0.24773 0.24905 0.25011 0.25428 0.25752 0.26344 0.26514 0.26883 0.27007 0.27532 0.27789 0.27867 0.28556 0.28649 0.29023 0.29254 0.29768 0.30325 0.30403 0.31008 0.31537 0.31848 0.32117 0.32431 0.32660 0.33084 0.33760 0.34346 0.34602 0.34862 0.35414 0.35937 0.36488 0.36862 0.37340 0.37862 0.38377 0.38539 0.39193 0.39622 0.40478 0.41014 0.41238 0.41441 0.42300 0.42544 0.43098 0.43545 0.44578 0.45148 0.45865 0.46439 0.47083 0.47992 0.48134 0.48742 0.49262 0.49927 0.50700 0.51636 0.51839 0.52678 0.53473 0.53611 0.54311 0.54788 0.55230 0.55889 0.56186 0.57371 0.57751 0.58714 0.58827 0.59663 0.59990 0.60276 0.61388 0.62074 0.62157 0.62864 0.63350 0.63592 0.64434 0.64775 0.65365 0.66089 0.66279 0.66709 0.67456 0.68458 0.69108 0.69324 0.69939 0.70430 0.70943 0.71301 0.71940 0.72514 0.72937 0.73767 0.74112 0.74259 0.75539 0.76601 0.77433 0.78484 0.79495 0.80831 0.82641 0.83393 0.83826 0.84272 0.84725 0.85307 0.86353 0.86578 0.87018 0.87509 0.88249 0.88463 0.89807 0.90367 0.91247 0.92157 0.92538 0.93898 0.94535 0.95164 0.95995 0.96168 0.96970 0.97727 0.98026 0.99524 0.99733 1.00848 1.01192 1.01687 1.02278 1.03502 1.04335 1.04755 1.06991 1.07548 1.08727 1.09132 1.09537 1.10934 1.11617 1.12267 1.13737 1.15396 1.15899 1.16318 1.18482 1.19016 1.20505 1.21219 1.22009 1.22854 1.23310 1.23998 1.25517 1.25905 1.26523 1.27323 1.28785 1.30491 1.31201 1.32108 1.33859 1.34847 1.35711 1.38115 1.39273 1.39895 1.41218 1.42842 1.43521 1.44165 1.44756 1.46095 1.46805 1.48311 1.49110 1.49968 1.51829 1.52277 1.52669 1.53236 1.54415 1.54752 1.55324 1.55772 1.56739 1.57519 1.57898 1.58268 1.58919 1.59203 1.61139 1.61531 1.61978 1.62799 1.63708 1.64191 1.65336 1.66887 1.67964 1.68776 1.70731 1.71359 1.72117 1.72350 1.72622 1.73700 1.74405 1.75390 1.76175 1.78003 1.79470 1.80176 1.80920 1.81321 1.82492 1.82910 1.83854 1.84147 1.84503 1.85352 1.86336 1.86694 1.88013 1.90579 1.91733 1.92642 1.93099 1.95220 1.96211 1.97157 1.98521 1.99557 2.00452 2.00958 2.01360 2.02982 2.04378 2.05499 2.06139 2.08203 2.08746 2.10510 2.11612 2.14856 2.16431 2.17403 2.19347 2.20120 2.20584 2.24552 2.24875 2.25278 2.27032 2.27799 2.30092 2.31365 2.32069 2.32459 2.35003 2.38833 2.41042 2.43642 2.44688 2.45204 2.45964 2.47479 2.48178 2.48534 2.48958 2.49957 2.53748 2.53954 2.54238 2.54380 2.56320 2.56603 2.57107 2.57718 2.60231 2.60586 2.62415 2.62739 2.63154 2.64224 2.65444 2.66688 2.67664 2.69220 2.70054 2.71156 2.72477 2.74286 2.75309 2.76041 2.77829 2.78639 2.79919 2.80503 2.81922 2.83551 2.84154 2.85545 2.86273 2.87926 2.88691 2.89249 2.90321 2.90754 2.91581 2.92808 2.94676 2.95914 2.96628 2.97649 3.01362 3.02979 3.05443 3.07406 3.08820 3.09322 3.09921 3.10709 3.11958 3.16422 3.18498 3.20091 3.20697 3.21991 3.25966 3.26394 3.28339 3.29678 3.33024 3.37710 3.38120 3.40274 3.43783 3.45434 3.49867 3.53539 3.56700 3.64607 3.65489 3.70893 3.76314 3.77464 3.79283 3.79577 3.80032 3.80351 3.80390 3.81791 3.82431 3.96087 3.96384 3.98455 4.05390 4.11891 4.15000 4.17611 4.21004 4.21355 4.26520 4.31775 4.51467 4.82395 4.98490 5.04024 5.05792 5.06852 5.08909 5.10928 5.13789 5.16165 5.21374 5.35655 5.44643 5.51325 5.65973 5.70479 5.98942 7.24762 7.99244 9.79095 13.98309 14.00745 14.02568 17.37941 17.39277 17.51008 23.50803 23.69098 23.83218 23.84234 23.86126 23.90872 23.92111 23.94454 23.95661 23.96435 24.00948 24.08291 24.08665 24.16386 25.82985 26.17569 26.65827 49.88785 49.89730 49.92035 49.94622 50.04840 163.36792 189.19360 215.78625 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 0.432951 -0.089039 -0.132749 -0.090213 -0.105415 -0.100122 0.024925 -0.236424 0.846919 -1.192260 0.319091 -0.275318 -0.008720 -0.411671 -0.095181 -0.099137 -0.448326 0.350419 -0.253440 -0.140446 -0.452027 -0.504891 0.167030 0.140206 0.142794 0.177687 0.174700 0.173041 0.193190 0.166465 0.179781 0.199264 0.160322 0.148359 0.182687 0.152343 0.154074 0.149130 -0.00000 4.0356 -3.9952 0.3320 5.6885 -151.4068 -143.4739 -156.6621 21.5417 -11.4363 6.1992 -0.8925 7.0404 -6.1479 21.5417 -11.4363 6.1992 179.3872 -8.0296 -17.4371 60.8973 -100.3599 2.7494 -6.0073 7.9554 16.7664 12.4969 -12511.9635 -2049.6085 -884.3196 240.3264 -273.4981 169.5308 35.5726 -46.5057 -4.5122 -2441.7620 -2291.4325 -501.2084 117.3484 -53.9222 9.5203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum CoumaphosCONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.444323 RMSD=5.194e-09 PG=C01 [X(C14H16Cl1O5P1S1)] 0 6.0331276406 -0.3570858184 0.4258333294 0 -3.0289086932 0.7283809603 2.0139007135 0 -2.9906846339 0.0384983887 0.2046061564 0 -1.8931116997 0.7204002924 -0.7979614043 0 2.3324043237 -1.4024480661 -0.5751793409 0 -2.6494643053 -1.5123448759 0.0119665659 0 -4.3077811035 0.2089581295 -0.6870024068 0 4.2493506321 -2.5173204559 -0.52574319 0 2.1935566922 0.9199981178 0.0663258473 0 1.6006172097 -0.2693564693 -0.3873340622 0 3.6225960022 0.9296912549 0.3384127273 0 -0.542366346 0.7676343019 -0.4875475014 0 0.2417010321 -0.359247706 -0.6718439691 0 1.3567041143 2.0407301803 0.2324701365 0 0.0010941731 1.9719814342 -0.0373500058 0 4.3155375461 -0.223537079 0.1389823189 0 4.2566752097 2.2020594637 0.8234905996 0 3.69566552 -1.4714457996 -0.3343049427 0 -3.0022187269 -2.5412957652 0.9830747507 0 -4.959443339 1.5012980394 -0.8450849654 0 -4.4842192424 -2.8625256361 0.9472007435 0 -6.2587949564 1.2639121595 -1.5839231659 0 -0.1885561927 -1.289272386 -1.0155512653 0 1.7734208311 2.9748082302 0.5842931129 0 -0.6491913583 2.8246460104 0.1038145634 0 5.3242512147 2.0887921794 0.9889148641 0 3.7928786788 2.5201168056 1.7618375235 0 4.1024391408 3.0023767107 0.0938479033 0 -2.683014888 -2.2069591449 1.9731091611 0 -2.3952838525 -3.3956418031 0.6839468022 0 -4.2874482106 2.1550335415 -1.4081376378 0 -5.1268859472 1.9319286427 0.1458783804 0 -4.7955456282 -3.1354623034 -0.063043006 0 -4.6905979303 -3.7022215834 1.6168638535 0 -5.0782362007 -2.0081423297 1.2785540069 0 -6.9090888134 0.598622017 -1.0122682143 0 -6.0707000835 0.8144277684 -2.5610026117 0 -6.7773282603 2.2151082292 -1.7316854916 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 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:6.0331,-.3571,.4258;-3.0289,.7284,2.0139;-2.9907,.0385,.2046;-1.8931,.7204,-.798;2.3324,-1.4024,-.5752;-2.6495,-1.5123,.012;-4.3078,.209,-.687;4.2494,-2.5173,-.5257;2.1936,.92,.0663;1.6006,-.2694,-.3873;3.6226,.9297,.3384;-.5424,.7676,-.4875;.2417,-.3592,-.6718;1.3567,2.0407,.2325;.0011,1.972,-.0374;4.3155,-.2235,.139;4.2567,2.2021,.8235;3.6957,-1.4714,-.3343;-3.0022,-2.5413,.9831;-4.9594,1.5013,-.8451;-4.4842,-2.8625,.9472;-6.2588,1.2639,-1.5839;-.1886,-1.2893,-1.0156;1.7734,2.9748,.5843;-.6492,2.8246,.1038;5.3243,2.0888,.9889;3.7929,2.5201,1.7618;4.1024,3.0024,.0938;-2.683,-2.207,1.9731;-2.3953,-3.3956,.6839;-4.2874,2.155,-1.4081;-5.1269,1.9319,.1459;-4.7955,-3.1355,-.063;-4.6906,-3.7022,1.6169;-5.0782,-2.0081,1.2786;-6.9091,.5986,-1.0123;-6.0707,.8144,-2.561;-6.7773,2.2151,-1.7317; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Coumaphos CONF39 gas 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 2278.2973083284 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 -0.0411603375 0.000000 9.263946 0.000000 9.035188 1.936736 0.000000 8.092214 3.032601 1.635481 0.000000 3.973684 6.323563 5.569530 4.734037 0.000000 8.768883 3.028625 1.599580 2.492630 5.017552 0.000000 10.416007 3.033182 1.599614 2.470731 6.833827 2.490272 0.000000 2.958711 8.364056 7.712570 6.948869 2.218123 6.992335 8.982377 0.000000 4.062326 5.577088 5.260468 4.181829 2.413413 5.419788 6.583348 4.048703 0.000000 4.507337 5.309795 4.639528 3.654364 1.361872 4.446083 5.935298 3.476822 1.404261 0.000000 2.733880 6.862237 6.674400 5.635440 2.817467 6.738609 8.028811 3.608528 1.454743 2.460248 0.000000 6.733230 3.527276 2.646692 1.386759 3.602949 3.144468 3.811856 5.809728 2.795580 2.382807 4.249163 0.000000 5.894533 4.369559 3.372638 2.395615 2.338515 3.186858 4.584853 4.554106 2.447673 1.391287 3.756652 1.385132 0.000000 5.258883 4.912164 4.786387 3.656004 3.668755 5.359324 6.023887 5.451433 1.408533 2.404194 2.525846 2.397012 2.796589 0.000000 6.482632 3.864594 3.570384 2.394369 4.136550 4.378176 4.700713 6.200003 2.433990 2.775709 3.787194 1.395879 2.427983 1.383910 0.000000 1.746492 7.639526 7.311214 6.349504 2.415093 7.084378 8.673576 2.389076 2.411588 2.765845 1.360101 4.997418 4.155960 3.726975 4.844153 0.000000 3.140564 7.527851 7.588692 6.530260 4.318746 7.883536 8.922105 4.908465 2.544295 3.824740 1.502091 5.177567 4.991627 2.963978 4.347868 2.521019 0.000000 2.698766 7.454744 6.875873 6.021096 1.386096 6.354703 8.185555 1.198778 2.852339 2.416000 2.494664 4.795610 3.644282 4.257623 5.059173 1.471570 3.892283 0.000000 9.312292 3.428425 2.694714 3.878256 5.673036 1.458159 3.472398 7.406913 6.310077 5.312798 7.506764 4.377513 4.245363 6.368562 5.516414 7.722309 8.672740 6.909538 0.000000 11.220759 3.535274 2.667892 3.164556 7.853384 3.892632 1.455952 10.052520 7.234223 6.810224 8.682097 4.491844 5.526622 6.430072 5.047862 9.485184 9.392127 9.165643 4.849274 0.000000 10.824215 4.018755 3.346346 4.753608 7.135533 2.462514 3.483642 8.863632 7.725032 6.747647 8.970618 5.547501 5.587668 7.659579 6.667821 9.222429 10.102899 8.395706 1.516839 4.741422 0.000000 12.560180 4.864493 3.921864 4.469041 9.051837 4.825115 2.392457 11.217780 8.618808 8.096487 10.072188 5.841737 6.761877 7.867564 6.486868 10.816534 10.828244 10.398799 5.627999 1.513456 5.155889 0.000000 6.454139 4.616937 3.332219 2.644171 2.561636 2.676121 4.395526 4.630662 3.424295 2.153143 4.613231 2.152867 1.080834 3.877409 3.410076 4.770283 5.944035 3.947716 3.671344 5.529711 4.977976 6.609811 0.000000 5.410335 5.491137 5.609169 4.520668 4.562588 6.326453 6.800525 6.125838 2.160335 3.390948 2.768106 3.373919 3.878141 1.081635 2.129142 4.109753 2.611687 4.930317 7.307063 7.038879 8.565292 8.493811 4.958955 0.000000 7.408137 3.702136 3.640792 2.605453 5.217209 4.776926 4.566453 7.275209 3.422032 3.856905 4.679109 2.142993 3.395956 2.157474 1.081589 5.825907 4.997307 6.125858 5.924793 4.607595 6.911053 6.062343 4.288297 2.474360 0.000000 2.608043 8.525057 8.599826 7.560142 4.856573 8.803565 9.955829 4.966475 3.466771 4.617399 2.159236 6.192140 5.880760 4.039301 5.422441 2.662096 1.086238 4.132614 9.527216 10.462460 10.987419 11.893985 6.769066 3.682002 6.083330 0.000000 3.883544 7.057665 7.389190 6.490149 4.793866 7.799140 8.772626 5.551321 2.827184 4.148025 2.141165 5.188957 5.179229 2.916114 4.232630 3.230243 1.093966 4.509527 8.508685 9.188970 9.906908 10.668098 6.170669 2.381505 4.751186 1.768771 0.000000 3.888928 7.727469 7.688254 6.476833 4.794069 8.122661 8.896332 5.556306 2.825047 4.146672 2.141515 5.187129 5.176109 2.912566 4.230834 3.233260 1.093926 4.512634 9.055341 9.233231 10.433408 10.639189 6.169413 2.380257 4.754964 1.768787 1.763687 0.000000 9.043629 2.955931 2.874777 4.107580 5.682908 2.080792 3.943693 7.375519 6.098740 5.260751 7.229906 4.414229 4.354742 6.114901 5.358165 7.501848 8.301829 6.822954 1.092630 5.184160 2.174073 6.122551 3.999571 6.974191 5.740013 9.139936 8.020416 8.758492 0.000000 8.963123 4.379249 3.518180 4.403411 5.282921 2.015682 4.304682 6.810724 6.329586 5.185415 7.419082 4.705164 4.244001 6.620830 5.922354 7.442739 8.694958 6.468310 1.089842 5.735231 2.171904 6.463853 3.492096 7.613847 6.486707 9.474347 8.628523 9.138012 1.776990 0.000000 10.779076 3.915304 2.960111 2.857155 7.561213 4.260206 2.075490 9.771717 6.760383 6.448955 8.192722 4.098536 5.232297 5.878870 4.506014 9.058838 8.830879 8.833718 5.424502 1.093607 5.546372 2.170531 5.368266 6.432414 3.996410 9.906312 8.687561 8.565288 5.747523 6.226323 0.000000 11.395783 3.056067 2.855150 3.579934 8.202378 4.244829 2.081646 10.400034 7.390481 7.098540 8.808801 4.772277 5.894055 6.485081 5.131409 9.685321 9.411873 9.468418 5.022434 1.093384 4.903257 2.172482 6.009339 6.992427 4.566012 10.486257 9.084024 9.291340 5.142146 6.011171 1.780280 0.000000 11.190109 4.729058 3.661036 4.881793 7.353454 2.691803 3.436915 9.077794 8.081525 7.016454 9.356909 5.788255 5.783758 8.045525 7.006739 9.567234 10.545984 8.656974 2.159495 4.705103 1.091793 4.879413 5.053716 8.994763 7.262437 11.437209 10.443984 10.810727 3.077470 2.527240 5.482407 5.082508 0.000000 11.296317 4.748588 4.344786 5.763410 7.708215 3.396687 4.555401 9.269166 8.435678 7.441825 9.601992 6.451045 6.382886 8.453869 7.546190 9.767080 10.749124 8.894540 2.144775 5.762819 1.093677 6.112836 5.746330 9.350533 7.824467 11.585653 10.521782 11.161932 2.528460 2.496556 6.604589 5.839332 1.776040 0.000000 11.265679 3.497004 3.114478 4.679944 7.662949 2.783701 3.061462 9.514128 7.932369 7.099693 9.231425 5.603407 5.901240 7.674381 6.585787 9.629456 10.250534 8.937041 2.163656 4.103672 1.092072 4.504868 5.448730 8.500412 6.659752 11.183940 9.971729 10.525855 2.501803 3.078465 5.017538 4.099937 1.775006 1.770486 0.000000 13.056894 4.922432 4.141064 5.022030 9.465755 4.863089 2.650366 11.595541 9.171957 8.576656 10.623104 6.390544 7.222686 8.482475 7.112469 11.313424 11.428705 10.826155 5.394823 2.154969 4.658224 1.091917 6.980667 9.142278 6.736998 12.485189 11.221404 11.324985 5.885870 6.261447 3.074431 2.509035 4.394483 5.507385 3.923660 0.000000 12.521832 5.494510 4.211550 4.535350 8.914606 4.872258 2.643171 11.033869 8.672482 8.046647 10.118295 5.904564 6.692746 8.029548 6.676484 10.781522 10.956048 10.274497 5.765149 2.156631 5.323946 1.091833 6.435339 8.722979 6.366709 12.002951 10.903509 10.739093 6.415868 6.462435 2.511236 3.076816 4.844322 6.305503 4.867657 1.774273 0.000000 13.243068 5.503674 4.777607 5.192453 9.869724 5.828678 3.348830 12.059761 9.240505 8.841370 10.681574 6.520568 7.550983 8.369635 6.991201 11.510780 11.326002 11.190485 6.651673 2.144829 6.182002 1.093382 7.497029 8.891356 6.426092 12.404267 11.136741 11.059914 7.074149 7.517853 2.511532 2.515829 5.944782 7.112104 5.457500 1.774246 1.774541 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:-6.2089,.2776,.2006;2.8366,-.5914,2.0014;2.8219,.0013,.1577;1.752,-.7484,-.8262;-2.5051,1.322,-.7899;2.4633,1.5347,-.1229;4.1571,-.197,-.7006;-4.4375,2.4101,-.8331;-2.3466,-.9611,-.0238;-1.7616,.2111,-.5295;-3.7801,-.977,.2236;.3966,-.7987,-.5373;-.3991,.3055,-.7947;-1.4978,-2.0592,.2162;-.1386,-1.9853,-.0333;-4.4848,.154,-.0488;-4.4056,-2.231,.7644;-3.8733,1.3839,-.5768;2.7845,2.6185,.7982;4.829,-1.4863,-.7785;4.2624,2.9588,.7711;6.1382,-1.2695,-1.5062;.0247,1.2222,-1.1798;-1.9082,-2.9794,.6098;.5205,-2.8198,.1642;-5.4774,-2.1246,.905;-3.9546,-2.4923,1.7262;-4.2274,-3.0664,.081;2.4519,2.3324,1.7989;2.1716,3.447,.4437;4.1762,-2.1785,-1.3177;4.9842,-1.8615,.2367;4.5883,3.1824,-.2466;4.4453,3.8356,1.3988;4.8618,2.1318,1.1577;6.7689,-.5657,-.9594;5.9618,-.8751,-2.5089;6.6721,-2.2196,-1.5942; 0.5065024 0.0958336 0.0881755 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= 1.02D-06 NBF= 1026 NBsUse= 1022 1.00D-06 EigRej= 7.95D-07 NBFU= 1022 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= 1122 1121 1121 1121 1122 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.44868083290 -2119.55323936258 -0.104558529678 -2119.54961496728 0.003624395294 -2119.55579356954 -0.006178602258 -2119.55586896977 -0.000075400230 -2119.55589807903 -0.000029109255 -2119.55589977898 -0.000001699951 -2119.55590005930 -0.000000280323 -2119.55590009911 -0.000000039809 -2119.55590010171 -0.000000002598 -2119.55590010272 -0.000000001013 -2119.55590010280 -0.000000000076 -2119.55590010264 0.000000000155 -2119.55590010 13 2.113213318390e+03 -9.557048097316e+03 3.046022730832e+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. PT26782.500S 2024-09-17T18:43:34.000 -101.56375 -88.81389 -77.20069 -19.20295 -19.18199 -19.17014 -19.16893 -19.11784 -10.31938 -10.27079 -10.26669 -10.25734 -10.24593 -10.24511 -10.23727 -10.21592 -10.20809 -10.19864 -10.19741 -10.19406 -10.17920 -10.17592 -9.47835 -7.90129 -7.24244 -7.23363 -7.23292 -6.67696 -5.86471 -5.85852 -5.85847 -4.83999 -4.83923 -4.83735 -1.13414 -1.11261 -1.06433 -1.05107 -1.04758 -0.90536 -0.88507 -0.83114 -0.79754 -0.78524 -0.77521 -0.76182 -0.74401 -0.73165 -0.67576 -0.67337 -0.65415 -0.64167 -0.62751 -0.61176 -0.56638 -0.54912 -0.54334 -0.53494 -0.52624 -0.50041 -0.49654 -0.49512 -0.47889 -0.47267 -0.46501 -0.46007 -0.45793 -0.45144 -0.44459 -0.44182 -0.43508 -0.42634 -0.41976 -0.41029 -0.40607 -0.40418 -0.39779 -0.39651 -0.38617 -0.37705 -0.37363 -0.36431 -0.35713 -0.34903 -0.34401 -0.33515 -0.33032 -0.32365 -0.30853 -0.29710 -0.27280 -0.25796 -0.25547 -0.24615 -0.08395 -0.03620 -0.02277 -0.01100 -0.00536 0.00294 0.00395 0.01061 0.01402 0.01793 0.02179 0.02373 0.02903 0.03192 0.03576 0.03835 0.04369 0.04530 0.04879 0.05181 0.05367 0.05600 0.05852 0.06303 0.06697 0.06974 0.07110 0.07341 0.07537 0.08155 0.08355 0.08513 0.08841 0.09192 0.09292 0.09981 0.10097 0.10472 0.10838 0.10974 0.11395 0.11547 0.11980 0.12218 0.12667 0.13003 0.13219 0.13576 0.13828 0.14222 0.14675 0.14871 0.14961 0.15229 0.15244 0.15560 0.16166 0.16429 0.16652 0.16821 0.17287 0.17687 0.17972 0.18218 0.18615 0.18690 0.19128 0.19182 0.19472 0.19713 0.19943 0.20498 0.20630 0.21000 0.21157 0.21343 0.21456 0.21993 0.22358 0.22475 0.22626 0.23254 0.23750 0.23945 0.24103 0.24594 0.24872 0.25066 0.25255 0.25597 0.25749 0.26181 0.26250 0.26551 0.26809 0.27135 0.27315 0.27574 0.28196 0.28470 0.28904 0.29058 0.29304 0.29627 0.30079 0.30462 0.30506 0.30762 0.30900 0.31130 0.31681 0.31985 0.32383 0.32537 0.32648 0.32919 0.33241 0.33496 0.33688 0.34035 0.34241 0.34333 0.34864 0.35103 0.35913 0.36205 0.36316 0.37039 0.37233 0.37755 0.38118 0.38583 0.38804 0.38963 0.39298 0.39517 0.40056 0.40900 0.41251 0.41315 0.41625 0.41801 0.42658 0.42766 0.43001 0.43326 0.43792 0.43900 0.44632 0.45433 0.45821 0.45945 0.46995 0.47260 0.47578 0.47669 0.48165 0.48412 0.48629 0.49071 0.49400 0.49584 0.50363 0.50694 0.50876 0.51685 0.51940 0.52130 0.52417 0.53638 0.53900 0.54150 0.54461 0.54741 0.55375 0.55619 0.55924 0.56600 0.56881 0.57407 0.57672 0.58244 0.58317 0.58817 0.59188 0.59485 0.59893 0.60316 0.60620 0.60817 0.60986 0.61401 0.61857 0.62372 0.62622 0.63532 0.63748 0.63943 0.64331 0.64846 0.65298 0.65894 0.66145 0.66476 0.66864 0.67347 0.67540 0.68004 0.68216 0.68703 0.69437 0.69535 0.69586 0.70263 0.70942 0.71421 0.71711 0.72558 0.73275 0.73551 0.73920 0.74430 0.74886 0.75660 0.76021 0.76546 0.77232 0.78022 0.78230 0.78909 0.79356 0.80030 0.80347 0.80881 0.81131 0.81341 0.82270 0.82663 0.82831 0.83595 0.84362 0.84813 0.85248 0.85603 0.86875 0.86889 0.86987 0.88003 0.88690 0.89072 0.89404 0.89735 0.90836 0.91124 0.91424 0.92278 0.92973 0.93553 0.94367 0.94943 0.95538 0.95775 0.96510 0.97071 0.97534 0.98267 0.99010 0.99750 1.00430 1.00907 1.01343 1.01857 1.02705 1.03376 1.03727 1.04281 1.04926 1.05994 1.06273 1.06620 1.06811 1.07772 1.08139 1.08452 1.08922 1.09333 1.10087 1.10476 1.10626 1.10838 1.11959 1.12049 1.12368 1.12706 1.13518 1.13758 1.14172 1.14443 1.14944 1.15177 1.15589 1.15819 1.16423 1.16695 1.17071 1.17588 1.17924 1.18643 1.18780 1.19269 1.19518 1.19794 1.20336 1.20554 1.20820 1.21241 1.21493 1.21814 1.22832 1.23322 1.23821 1.23887 1.24559 1.24883 1.25100 1.25974 1.26287 1.26681 1.27124 1.27986 1.28700 1.28965 1.29508 1.29914 1.30640 1.31227 1.31643 1.31880 1.32072 1.32406 1.33388 1.33751 1.34033 1.34308 1.34633 1.35510 1.35687 1.35929 1.36781 1.37168 1.37645 1.38175 1.38557 1.39437 1.40044 1.40251 1.40726 1.41634 1.42166 1.42977 1.43160 1.43406 1.44195 1.45001 1.45544 1.46488 1.46797 1.47249 1.48273 1.48841 1.49042 1.49411 1.50416 1.50490 1.51134 1.51696 1.52021 1.52610 1.52791 1.53739 1.54386 1.55237 1.55969 1.56462 1.57560 1.57755 1.58629 1.58932 1.59062 1.60329 1.61286 1.62125 1.63858 1.64604 1.64815 1.66218 1.67168 1.67470 1.69755 1.70369 1.70465 1.71627 1.72598 1.73231 1.74120 1.74267 1.75334 1.77161 1.78029 1.78262 1.78484 1.80164 1.81187 1.82235 1.83160 1.83286 1.84656 1.85904 1.86711 1.87522 1.88251 1.88879 1.90359 1.91105 1.92020 1.92727 1.93231 1.94037 1.94263 1.96180 1.96444 1.96845 1.97057 1.98555 1.98815 2.00234 2.01067 2.01198 2.02298 2.03148 2.04038 2.05386 2.05891 2.06439 2.06879 2.07119 2.07954 2.08690 2.09109 2.10304 2.10441 2.11114 2.12395 2.13016 2.13571 2.14377 2.15650 2.16274 2.17159 2.18211 2.18953 2.19346 2.20204 2.20855 2.21670 2.22258 2.22999 2.24328 2.24774 2.26569 2.27376 2.28083 2.29868 2.30608 2.30965 2.31486 2.32116 2.33503 2.33989 2.34448 2.36881 2.38405 2.39474 2.39777 2.41383 2.41691 2.44364 2.44603 2.45867 2.46678 2.48760 2.50535 2.52019 2.52838 2.53868 2.54355 2.59486 2.61171 2.63350 2.64488 2.64701 2.64814 2.65684 2.66268 2.67943 2.68490 2.69559 2.71839 2.73858 2.75425 2.76235 2.77206 2.78131 2.79006 2.80009 2.80767 2.83074 2.83389 2.84329 2.85554 2.86033 2.86296 2.86788 2.87220 2.88692 2.90448 2.91088 2.91535 2.92148 2.93298 2.93906 2.93990 2.94647 2.95463 2.95902 2.96510 2.96797 2.98943 2.99263 3.00299 3.00594 3.01134 3.02842 3.04221 3.05207 3.05663 3.06728 3.07328 3.08556 3.08743 3.10027 3.10367 3.11003 3.11638 3.12729 3.13632 3.14426 3.16250 3.17069 3.17741 3.18108 3.18899 3.20169 3.20643 3.21082 3.21775 3.22754 3.23775 3.24148 3.24556 3.25628 3.26192 3.27585 3.28658 3.29134 3.30011 3.30938 3.31512 3.32594 3.33451 3.34509 3.35511 3.36564 3.36824 3.37435 3.39392 3.40480 3.40984 3.42262 3.43581 3.44994 3.45764 3.46144 3.46352 3.48255 3.50099 3.51594 3.52511 3.54137 3.55056 3.56056 3.56510 3.57410 3.59051 3.59909 3.60784 3.61295 3.61950 3.62102 3.63287 3.64348 3.64832 3.65249 3.66185 3.66540 3.68554 3.70037 3.71505 3.71839 3.72488 3.73433 3.74135 3.80685 3.81293 3.82151 3.82962 3.83886 3.84765 3.85790 3.86320 3.86803 3.87383 3.89751 3.90542 3.91880 3.92845 3.93542 3.94261 3.95770 3.96602 3.99781 4.01469 4.06506 4.06556 4.07178 4.07947 4.08909 4.11011 4.13712 4.14104 4.15165 4.16663 4.17752 4.18360 4.20450 4.23270 4.23647 4.24536 4.26407 4.27007 4.28282 4.28374 4.28919 4.29055 4.29773 4.30011 4.31155 4.31803 4.32503 4.33052 4.33815 4.34114 4.34631 4.35985 4.36895 4.37362 4.38292 4.38540 4.39490 4.40004 4.40613 4.43736 4.44440 4.44669 4.47573 4.48454 4.48584 4.50607 4.50921 4.51719 4.52311 4.53166 4.53957 4.55136 4.57241 4.57759 4.59043 4.59967 4.61533 4.63304 4.65004 4.65146 4.66474 4.67141 4.67653 4.68904 4.69988 4.71965 4.73276 4.75570 4.75876 4.79365 4.80334 4.81440 4.85928 4.87171 4.88058 4.93496 4.95631 5.03022 5.07908 5.08536 5.09574 5.12325 5.13290 5.15198 5.15561 5.16711 5.18951 5.19009 5.19735 5.21009 5.22429 5.22623 5.24199 5.26024 5.27770 5.28525 5.29671 5.30206 5.35417 5.36781 5.37179 5.39745 5.42681 5.43325 5.44699 5.45580 5.48159 5.48721 5.50343 5.52813 5.52935 5.54147 5.55088 5.57511 5.58039 5.59627 5.61323 5.64899 5.66255 5.67412 5.69284 5.72454 5.73718 5.73917 5.74385 5.75088 5.75558 5.78905 5.79808 5.81039 5.83576 5.83778 5.84687 5.86096 5.87851 5.88795 5.90707 5.93921 5.94054 5.94778 5.96686 5.99704 6.06251 6.09421 6.29332 6.33044 6.35158 6.35234 6.36232 6.40037 6.43929 6.47909 6.64257 6.69032 6.76898 6.86802 7.07691 7.09209 7.09303 7.12210 7.14799 7.18738 7.18910 7.19154 7.19660 7.20006 7.20361 7.23036 7.28764 7.30103 7.31571 7.33620 7.34370 7.35407 7.37593 7.38237 7.39322 7.40385 7.41119 7.42087 7.45979 7.47452 7.47639 7.49015 7.51640 7.55140 7.56387 7.58114 7.61593 7.64442 7.69798 7.70282 7.72407 7.73003 7.75884 7.77028 7.83893 7.87088 7.87730 7.88845 7.93555 7.93955 7.95569 7.95804 7.99023 8.03313 8.04897 8.07259 8.12496 8.16245 8.18674 8.19885 8.20146 8.21868 8.23751 8.24906 8.26755 8.28546 8.32011 8.37421 8.38111 8.39167 8.42203 8.45993 8.54920 8.59057 8.60981 8.97125 9.36680 10.07822 14.26587 14.30060 14.32806 14.37084 14.38974 14.39662 14.40516 14.41167 14.42337 14.42879 14.43341 14.45997 14.48181 14.49008 14.52490 14.54784 14.59493 14.68974 14.70815 14.76999 14.79871 14.82111 14.90893 14.92352 14.99575 15.02997 15.13809 15.22953 17.52897 17.53998 17.79733 24.12857 24.21746 24.22717 24.34625 24.47496 24.48440 24.50788 24.93596 25.03996 25.08107 25.33935 25.43038 25.55819 25.79176 26.08991 27.12522 28.33919 50.17179 50.18480 50.22753 50.23215 50.50759 164.40763 189.38448 216.09131 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 -0.340154 -0.627381 1.069373 -0.792933 -0.789799 -0.572797 -0.525184 -0.737730 0.238128 0.261403 0.513617 0.597777 -0.091738 -0.471119 -0.160319 0.465103 -0.631047 0.738504 0.121841 0.096486 -0.499218 -0.509255 0.171066 0.141811 0.149037 0.166967 0.184039 0.183501 0.186878 0.156978 0.171669 0.197313 0.157798 0.154961 0.174868 0.150098 0.148979 0.150480 -0.00000 4.0447 -3.7858 0.1088 5.5411 -151.1372 -143.0689 -155.5929 21.1080 -11.6003 5.9932 -1.2042 6.8641 -5.6599 21.1080 -11.6003 5.9932 180.4508 -6.8121 -17.7875 59.0043 -95.8796 0.5143 -5.5938 7.9582 15.6990 11.8142 -12491.4858 -2051.8108 -881.8042 232.2282 -266.5258 162.3323 33.5532 -45.6055 -4.6834 -2437.1537 -2281.0706 -500.1360 113.9221 -53.1464 8.5825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Coumaphos CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.5559001 RMSD=3.659e-09 Dipole=-1.5701431,1.5109883,-0.0648068 Quadrupole=-0.7394827,4.1681997,-3.4287171,16.2858551,7.7661049,-4.7342643 PG=C01 [X(C14H16Cl1O5P1S1)] 0 6.0331276406 -0.3570858184 0.4258333294 0 -3.0289086932 0.7283809603 2.0139007135 0 -2.9906846339 0.0384983887 0.2046061564 0 -1.8931116997 0.7204002924 -0.7979614043 0 2.3324043237 -1.4024480661 -0.5751793409 0 -2.6494643053 -1.5123448759 0.0119665659 0 -4.3077811035 0.2089581295 -0.6870024068 0 4.2493506321 -2.5173204559 -0.52574319 0 2.1935566922 0.9199981178 0.0663258473 0 1.6006172097 -0.2693564693 -0.3873340622 0 3.6225960022 0.9296912549 0.3384127273 0 -0.542366346 0.7676343019 -0.4875475014 0 0.2417010321 -0.359247706 -0.6718439691 0 1.3567041143 2.0407301803 0.2324701365 0 0.0010941731 1.9719814342 -0.0373500058 0 4.3155375461 -0.223537079 0.1389823189 0 4.2566752097 2.2020594637 0.8234905996 0 3.69566552 -1.4714457996 -0.3343049427 0 -3.0022187269 -2.5412957652 0.9830747507 0 -4.959443339 1.5012980394 -0.8450849654 0 -4.4842192424 -2.8625256361 0.9472007435 0 -6.2587949564 1.2639121595 -1.5839231659 0 -0.1885561927 -1.289272386 -1.0155512653 0 1.7734208311 2.9748082302 0.5842931129 0 -0.6491913583 2.8246460104 0.1038145634 0 5.3242512147 2.0887921794 0.9889148641 0 3.7928786788 2.5201168056 1.7618375235 0 4.1024391408 3.0023767107 0.0938479033 0 -2.683014888 -2.2069591449 1.9731091611 0 -2.3952838525 -3.3956418031 0.6839468022 0 -4.2874482106 2.1550335415 -1.4081376378 0 -5.1268859472 1.9319286427 0.1458783804 0 -4.7955456282 -3.1354623034 -0.063043006 0 -4.6905979303 -3.7022215834 1.6168638535 0 -5.0782362007 -2.0081423297 1.2785540069 0 -6.9090888134 0.598622017 -1.0122682143 0 -6.0707000835 0.8144277684 -2.5610026117 0 -6.7773282603 2.2151082292 -1.7316854916