Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization isocarbophos CONF42 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 76 76 508 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H16NO4PS)] C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.1607609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.678,.4238,1.1543;-2.2871,-.6281,.3511;2.8737,-.1151,-.7059;-1.1665,.207,-.5217;-2.7272,-1.6397,-.8055;1.1397,-1.3886,-.113;-1.4477,-1.5701,1.3916;3.691,-1.2616,-1.0096;1.0006,.9948,.1025;-.3816,1.187,.0032;1.6431,-.3012,-.245;4.7413,-.7794,-1.9897;4.3005,-1.8236,.2618;1.7924,2.0535,.5505;-.9445,2.4098,.3469;1.2296,3.2597,.9215;-.1418,3.4353,.8137;-3.469,-1.1705,-1.922;3.0667,-2.0228,-1.4837;4.288,-.3714,-2.8925;5.3754,-.0102,-1.5467;5.3813,-1.611,-2.2833;4.9089,-1.0735,.7695;4.947,-2.6674,.0194;3.5391,-2.182,.9527;2.8628,1.9234,.6216;-2.0114,2.546,.2438;1.8586,4.0619,1.282;-.5936,4.3791,1.0884;-1.6313,-1.4596,2.3727;-.5252,-1.8917,1.1325;-3.8461,-2.0473,-2.4435;-2.8385,-.596,-2.603;-4.3122,-.5524,-1.6062; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489450/Gau-3129560.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489450/" 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 isocarbophos CONF42 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.92 1.6477 1.5983 1.6354 1.4403 1.3272 1.3609 1.4202 1.2055 1.0043 1.0107 1.5153 1.5179 1.0927 1.399 1.4876 1.3959 1.3893 1.0895 1.0908 1.0897 1.0911 1.0903 1.0888 1.3817 1.0806 1.3834 1.0805 1.3868 1.0813 1.0819 1.0876 1.0915 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 115.8874 116.7429 114.9145 97.1656 106.2529 103.7185 119.1882 123.5706 120.2418 117.6656 119.2563 116.8894 106.0426 110.2422 108.7738 112.4125 109.6971 109.5665 121.9941 118.6171 119.3875 119.8862 119.7033 120.2434 123.484 111.0636 125.4421 111.5148 111.3884 109.7862 108.3184 107.8729 107.8217 111.044 109.7813 111.8749 107.7464 108.722 107.5215 121.1471 119.4474 119.3999 120.0545 119.1739 120.7716 119.5003 120.0158 120.4803 120.407 119.35 120.2419 106.966 111.2606 111.2802 108.9877 109.1001 109.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 59.59 -175.9988 -69.403 53.6615 -70.1247 -178.8514 -7.1179 -158.6373 122.44 -29.0794 -135.7356 72.7449 157.8561 -80.2144 39.9415 -3.1221 175.7651 113.5943 -71.0919 -167.1735 73.898 -48.0978 -58.9779 62.1682 -178.4769 -179.5098 -58.3637 60.9912 58.3207 179.4668 -61.1783 -58.8341 -177.8756 62.8388 59.2455 -59.796 -179.0816 -178.5111 62.4475 -56.8382 -5.1998 179.5121 175.2331 -0.055 149.4717 -31.6676 -30.9645 147.8962 1.5532 -179.3121 -178.0254 1.1093 -176.532 3.4239 -1.2352 178.7207 -1.7426 178.9457 179.1223 -0.1894 1.0585 -179.3274 -178.8967 0.7174 0.4197 -179.191 179.7282 0.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 526 A 508 A 804 526 1688.7171124902 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.39D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 7.96D-07 NBFU= 507 Berny optimization. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00375 0.00525 0.00560 0.00621 0.01145 0.01793 0.01993 0.02198 0.02245 0.02266 0.02268 0.02293 0.02299 0.02341 0.02564 0.02656 0.02690 0.03339 0.04117 0.05206 0.05690 0.05715 0.05814 0.05818 0.06962 0.07839 0.08601 0.10266 0.10675 0.10723 0.11952 0.14004 0.15487 0.15554 0.15932 0.15972 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16016 0.16017 0.16050 0.16091 0.16601 0.17039 0.19234 0.20197 0.21648 0.22004 0.22435 0.22911 0.23631 0.24636 0.25240 0.26052 0.28054 0.30052 0.30409 0.31642 0.34203 0.34530 0.34608 0.34693 0.34734 0.34807 0.34855 0.34884 0.34935 0.35013 0.35575 0.35787 0.35847 0.35920 0.36080 0.38106 0.41068 0.42050 0.42291 0.44024 0.44214 0.44559 0.45763 0.46850 0.47441 0.48065 0.48328 0.49581 0.52409 0.54223 0.58174 0.93103 1.07989 -1.91362341e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.67236 3.14289 3.03784 3.10905 2.76978 2.53578 2.60276 2.72255 2.29686 1.90502 1.92516 2.86961 2.87697 2.06349 2.65461 2.81884 2.64951 2.63369 2.06294 2.06562 2.06521 2.06630 2.06568 2.06121 2.62474 2.04509 2.62820 2.04342 2.63584 2.04731 2.04839 2.05673 2.06458 2.06520 2.02411 2.04382 2.02453 1.68337 1.84178 1.80183 2.05872 2.18476 2.10292 2.02944 2.02751 2.03276 1.84157 1.90647 1.87225 1.98472 1.93365 1.92020 2.12694 2.07115 2.08502 2.08582 2.09057 2.10271 2.14731 1.94332 2.19226 1.93293 1.93103 1.91657 1.89447 1.89484 1.89311 1.92612 1.91696 1.93285 1.89183 1.90538 1.88984 2.11083 2.07042 2.10191 2.09255 2.07003 2.12059 2.08778 2.09411 2.10126 2.10077 2.08416 2.09818 1.84907 1.92221 1.92651 1.92120 1.92044 1.92322 1.04684 -3.06504 -1.22025 0.99612 -1.16059 -3.03958 -0.15871 -2.65093 2.10814 -0.38409 -2.41806 1.37291 2.73539 -1.40783 0.67296 -0.04063 3.07624 1.95676 -1.28134 -3.04071 1.16533 -0.96218 -1.02287 1.07861 -3.11540 -3.11190 -1.01041 1.07877 0.99794 3.09943 -1.09458 -1.04152 -3.12628 1.07038 1.01030 -1.07447 3.12220 -3.09233 1.10609 -0.98043 -0.11663 3.12215 3.03887 -0.00553 2.53767 -0.62943 -0.61794 2.49815 0.02983 -3.11874 -3.09819 0.03641 -3.06552 0.07987 -0.02138 3.12402 -0.02695 3.12382 3.12175 -0.01066 0.02457 -3.13009 -3.12094 0.00759 -0.00058 -3.12900 3.13180 0.00338 0.00000 0.00002 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0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00001 -0.00002 -0.00000 -0.00003 -0.00010 -0.00010 -0.00009 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 3.67235 3.14298 3.03784 3.10905 2.76971 2.53577 2.60278 2.72248 2.29688 1.90502 1.92517 2.86962 2.87700 2.06350 2.65461 2.81881 2.64951 2.63368 2.06294 2.06563 2.06520 2.06630 2.06568 2.06121 2.62475 2.04509 2.62821 2.04342 2.63584 2.04731 2.04839 2.05674 2.06458 2.06521 2.02405 2.04385 2.02456 1.68336 1.84182 1.80180 2.05868 2.18464 2.10299 2.02943 2.02748 2.03279 1.84155 1.90648 1.87224 1.98472 1.93366 1.92020 2.12694 2.07115 2.08502 2.08585 2.09055 2.10271 2.14731 1.94332 2.19227 1.93293 1.93102 1.91655 1.89447 1.89485 1.89312 1.92610 1.91695 1.93284 1.89184 1.90539 1.88986 2.11083 2.07042 2.10192 2.09256 2.07002 2.12061 2.08778 2.09410 2.10127 2.10076 2.08416 2.09819 1.84910 1.92223 1.92654 1.92119 1.92041 1.92318 1.04730 -3.06458 -1.21982 0.99617 -1.16047 -3.03949 -0.15900 -2.65122 2.10782 -0.38440 -2.41838 1.37259 2.73548 -1.40774 0.67305 -0.04068 3.07618 1.95660 -1.28146 -3.04051 1.16551 -0.96199 -1.02280 1.07868 -3.11532 -3.11183 -1.01034 1.07883 0.99800 3.09949 -1.09452 -1.04145 -3.12621 1.07044 1.01035 -1.07441 3.12224 -3.09226 1.10617 -0.98037 -0.11661 3.12214 3.03887 -0.00556 2.53756 -0.62953 -0.61803 2.49807 0.02986 -3.11872 -3.09818 0.03642 -3.06554 0.07986 -0.02136 3.12403 -0.02695 3.12381 3.12175 -0.01067 0.02457 -3.13010 -3.12093 0.00758 -0.00059 -3.12900 3.13180 0.00339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001640 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.431661e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9433 1.6631 1.6076 1.6452 1.4657 1.3419 1.3773 1.4407 1.2154 1.0081 1.0188 1.5185 1.5224 1.092 1.4048 1.4917 1.4021 1.3937 1.0917 1.0931 1.0929 1.0934 1.0931 1.0907 1.389 1.0822 1.3908 1.0813 1.3948 1.0834 1.084 1.0884 1.0925 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 115.9732 117.1024 115.997 96.4499 105.5265 103.2371 117.9558 125.1775 120.4882 116.2781 116.1681 116.4688 105.5143 109.2325 107.2718 113.7162 110.7899 110.0193 121.8645 118.6679 119.4629 119.5089 119.7806 120.4766 123.0319 111.3438 125.6074 110.7486 110.6396 109.8115 108.545 108.5662 108.4671 110.3583 109.8339 110.744 108.3939 109.1705 108.2801 120.9418 118.6262 120.4308 119.8945 118.6042 121.5009 119.6208 119.9835 120.3936 120.3651 119.4136 120.217 105.9437 110.1346 110.3811 110.0765 110.0331 110.1921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 59.9794 -175.6137 -69.9152 57.0736 -66.4969 -174.1548 -9.0934 -151.8872 120.7873 -22.0065 -138.5444 78.6618 156.7263 -80.6626 38.5576 -2.3277 176.2554 112.1139 -73.4153 -174.22 66.7684 -55.1291 -58.6064 61.8 -178.4991 -178.2986 -57.8922 61.8087 57.1779 177.5842 -62.7148 -59.6745 -179.1228 61.3283 57.8858 -61.5625 178.8886 -177.1772 63.3746 -56.1744 -6.6822 178.8863 174.1147 -0.3169 145.3977 -36.0634 -35.4053 143.1336 1.7094 -178.6909 -177.5134 2.0864 -175.6414 4.5764 -1.225 178.9929 -1.5441 178.9815 178.8633 -0.611 1.4077 -179.3408 -178.8167 0.4349 -0.033 -179.2785 179.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0365879958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.678,.4238,1.1543;-2.2871,-.6281,.3511;2.8737,-.1151,-.7059;-1.1665,.207,-.5217;-2.7272,-1.6396,-.8055;1.1397,-1.3886,-.1131;-1.4477,-1.5701,1.3916;3.691,-1.2616,-1.0096;1.0006,.9948,.1025;-.3816,1.187,.0032;1.6431,-.3012,-.245;4.7413,-.7794,-1.9897;4.3005,-1.8236,.2618;1.7924,2.0535,.5505;-.9445,2.4098,.3469;1.2296,3.2597,.9215;-.1418,3.4353,.8137;-3.469,-1.1705,-1.922;3.0667,-2.0228,-1.4837;4.288,-.3714,-2.8925;5.3754,-.0102,-1.5467;5.3813,-1.611,-2.2833;4.9089,-1.0735,.7695;4.947,-2.6674,.0194;3.5391,-2.182,.9527;2.8628,1.9234,.6216;-2.0114,2.546,.2438;1.8586,4.0619,1.282;-.5935,4.3791,1.0884;-1.6313,-1.4596,2.3727;-.5252,-1.8917,1.1325;-3.8461,-2.0473,-2.4435;-2.8385,-.596,-2.603;-4.3123,-.5524,-1.6062; 0.000000 1.919989 0.000000 6.832017 5.292882 0.000000 3.027181 1.647721 4.057218 0.000000 3.000447 1.598298 5.805548 2.434450 0.000000 5.301113 3.540744 2.231625 2.834013 3.936416 0.000000 3.001074 1.635410 5.019099 2.626390 2.543401 2.998595 0.000000 7.862896 6.163599 1.440336 5.098005 6.432502 2.707168 5.680373 0.000000 4.829292 3.674843 2.322453 2.388793 4.654115 2.397123 3.772876 3.683170 0.000000 3.574130 2.654570 3.577011 1.360853 3.761090 2.993568 3.265883 4.858655 1.398983 0.000000 5.549630 3.988579 1.327211 2.868570 4.604886 1.205508 3.720442 2.387589 1.487641 2.524992 0.000000 9.067353 7.409448 2.361580 6.166805 7.610512 4.106574 7.096570 1.515317 4.638663 5.837921 3.587623 0.000000 8.336922 6.695776 2.427213 5.884321 7.110617 3.212502 5.863628 1.517878 4.342576 5.572451 3.104239 2.520722 0.000000 5.739900 4.886026 2.729565 3.648847 5.992059 3.565735 4.933211 4.126519 1.395941 2.403435 2.489943 4.813885 4.626677 0.000000 3.473959 3.321345 4.696996 2.378189 4.572074 4.356941 4.145362 6.066791 2.417696 1.389314 3.794106 6.925158 6.740794 2.767450 0.000000 5.672908 5.273297 4.091475 4.140379 6.530097 4.762847 5.542215 5.498057 2.419307 2.781225 3.769804 6.092629 5.975378 1.381708 2.403997 0.000000 4.657247 4.618142 4.899734 3.640694 5.921201 5.076488 5.205109 6.330451 2.786926 2.401899 4.274096 7.033236 6.906111 2.391573 1.383397 1.386837 0.000000 3.471173 2.618792 6.543960 3.026585 1.420216 4.955844 3.901930 7.218464 5.363249 4.335513 5.449949 8.219879 8.096964 6.647574 4.933545 7.056164 6.306162 0.000000 7.644335 5.828754 2.069192 4.880278 5.845969 2.448262 5.371366 1.092686 3.986236 4.940004 2.554345 2.146227 2.146818 4.730521 6.252018 6.087996 6.735163 6.605583 0.000000 8.970291 7.336091 2.616658 5.975479 7.428076 4.321046 7.258648 2.166588 4.652192 5.711205 3.742901 1.089493 3.472590 4.895100 6.753290 6.089674 6.917313 7.858213 2.490646 0.000000 9.457763 7.918194 2.641301 6.625294 8.297983 4.679372 7.590912 2.166046 4.782155 6.080986 3.963498 1.090840 2.777567 4.636321 7.027329 5.828535 6.919747 8.928123 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8576,.2699,-.6449;2.2577,-.788,-.3321;-2.9337,-.0747,.3156;1.097,-.086,.6302;2.4254,-2.1299,.537;-1.2381,-1.1976,-.6438;1.4617,-1.3062,-1.6754;-3.8316,-1.2179,.1282;-.9187,1.0886,.0526;.4523,1.1004,.3586;-1.6734,-.1847,-.1319;-4.9092,-1.0658,1.1873;-4.3675,-1.2064,-1.2967;-1.5848,2.3131,-.098;1.1342,2.3074,.5021;-.9011,3.5168,.0163;.461,3.5102,.3167;2.9746,-2.0751,1.8678;-3.2447,-2.1226,.2996;-4.4699,-1.0503,2.1866;-5.4674,-.1379,1.0385;-5.6082,-1.9038,1.1275;-4.9142,-.2794,-1.49;-5.0511,-2.0468,-1.4426;-3.5532,-1.2988,-2.0165;-2.6455,2.3034,-.3125;2.1854,2.2813,.754;-1.428,4.4537,-.1193;1.0014,4.4441,.4196;1.7739,-.924,-2.5544;.4585,-1.4527,-1.5747;3.0778,-3.109,2.1915;2.2939,-1.5397,2.5338;3.9524,-1.5871,1.8562; 0.5161111 0.2249144 0.1789052 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 508 RedAO= T EigKep= 1.41D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.63D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 -1.83798261e+00 2.98146761e-01 2.33369572e-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 16 15 8 8 8 8 7 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 -0.010675413 0.006781710 0.006397513 0.002440710 -0.003835925 0.000693615 0.008849736 0.009045911 -0.003566074 -0.004050798 -0.006833999 -0.006728320 0.003254600 -0.006104939 0.002381906 -0.006753262 -0.015031336 0.002714856 0.002525103 -0.003743097 0.001922995 0.005863659 -0.008168951 -0.003704094 0.002064882 -0.001626698 -0.000847424 0.004304162 0.006688974 0.002499842 -0.006686191 0.007950393 0.002869408 0.002344842 0.000903380 -0.003034221 0.000843945 -0.002249519 0.004106059 0.005510154 0.000898745 0.001728865 -0.004737467 0.002197094 -0.001247272 0.002750235 0.003723220 0.001409097 -0.002540696 0.004739413 0.001837513 -0.006991230 0.002530173 -0.011227477 -0.002308529 0.000941440 0.000821328 -0.001824803 0.000903211 -0.000716311 0.000005530 0.001457463 0.001582599 0.001088477 -0.002067352 -0.000356977 0.000457732 0.002154082 0.000044064 0.001079310 -0.001519493 -0.001039731 -0.002388048 0.000447815 0.000178309 0.000832575 -0.001753164 -0.000881953 -0.000066107 -0.000820024 -0.000470144 0.000934019 0.001169946 0.000559998 -0.000695711 0.001454901 0.000296518 -0.000921533 0.000435873 0.002214340 0.003451757 0.000196006 -0.002579382 0.000136640 -0.001749050 0.000281423 0.002512531 0.000731430 0.000460951 -0.000610811 0.000152366 0.001398182 0.015031336 0.003949481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1524.40171379195 -1524.40171508637 -0.000001294423 -1524.40171507736 0.000000009019 -1524.40171510283 -0.000000025478 -1524.40171510371 -0.000000000879 -1524.40171510418 -0.000000000466 -1524.40171510396 0.000000000218 -1524.40171510391 0.000000000050 -1524.40171510410 -0.000000000186 -1524.40171510420 -0.000000000104 -1524.40171510413 0.000000000073 -1524.40171510 11 1.520190480935e+03 -6.951774284513e+03 2.227646340100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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) PT32570.300S 2024-09-24T19:02:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.212470 -0.100253 0.113163 -0.166175 -0.062313 -0.268046 -0.496515 -0.184348 0.972666 -0.113379 -0.496382 -0.499476 -0.262003 -0.226637 -0.081115 -0.402401 -0.006131 -0.291420 0.177224 0.153432 0.150925 0.145586 0.147306 0.144525 0.163146 0.140567 0.170710 0.127625 0.134243 0.284761 0.327759 0.158726 0.166541 0.190158 -0.00000 -88.79959 -77.19081 -19.18101 -19.16536 -19.15320 -19.12966 -14.31844 -10.32487 -10.26274 -10.24886 -10.22675 -10.20942 -10.19960 -10.19742 -10.19166 -10.18972 -10.17838 -10.17740 -7.88765 -6.67202 -5.85213 -5.84422 -5.84414 -4.83494 -4.83354 -4.83194 -1.12551 -1.09145 -1.04825 -1.03787 -0.90195 -0.87905 -0.81956 -0.78154 -0.76984 -0.73675 -0.71237 -0.70255 -0.67856 -0.64361 -0.63099 -0.58897 -0.57435 -0.55315 -0.53768 -0.53054 -0.51224 -0.50449 -0.49422 -0.48742 -0.47545 -0.46963 -0.46219 -0.45513 -0.45028 -0.44151 -0.42808 -0.41660 -0.40953 -0.40761 -0.39639 -0.38509 -0.38338 -0.37628 -0.37184 -0.35436 -0.35135 -0.33915 -0.32314 -0.32277 -0.30220 -0.29770 -0.27788 -0.26273 -0.24219 -0.23720 -0.06248 -0.02970 -0.00704 0.00553 0.00614 0.01136 0.01641 0.02087 0.02298 0.02833 0.03668 0.03833 0.03895 0.04349 0.04814 0.05135 0.05443 0.05803 0.06199 0.06425 0.06506 0.07117 0.07474 0.07854 0.08300 0.08817 0.09041 0.09329 0.09987 0.10062 0.10580 0.10821 0.11204 0.11379 0.12244 0.12340 0.12748 0.13147 0.13287 0.13557 0.14008 0.14415 0.14780 0.15192 0.15603 0.16171 0.16305 0.16542 0.16983 0.17396 0.17897 0.18442 0.18820 0.19306 0.19376 0.19571 0.19997 0.20128 0.20832 0.21055 0.21655 0.21772 0.21981 0.22079 0.23068 0.23313 0.23446 0.23631 0.24088 0.24274 0.24512 0.25047 0.25160 0.25770 0.26110 0.26473 0.26927 0.27336 0.27874 0.28366 0.28711 0.29212 0.29399 0.30038 0.30364 0.30837 0.31000 0.32051 0.32293 0.32556 0.33184 0.33509 0.33834 0.34469 0.34718 0.35650 0.36157 0.36625 0.37062 0.38061 0.38580 0.38917 0.39551 0.39834 0.40381 0.40941 0.41934 0.42485 0.43038 0.43858 0.44410 0.45398 0.46433 0.47236 0.47297 0.48754 0.49096 0.50044 0.51149 0.52424 0.52807 0.53284 0.54571 0.55112 0.55368 0.55555 0.55990 0.56927 0.57241 0.58435 0.59205 0.60332 0.60836 0.61734 0.62986 0.63360 0.64729 0.64975 0.65843 0.66472 0.66914 0.67160 0.67491 0.68484 0.68630 0.69329 0.70123 0.70404 0.70938 0.71227 0.72362 0.72990 0.73176 0.73815 0.75124 0.76548 0.77170 0.78143 0.79106 0.80294 0.80634 0.81328 0.82305 0.83309 0.83666 0.84406 0.85194 0.85543 0.86376 0.86815 0.88391 0.88750 0.90390 0.91021 0.92396 0.92633 0.93796 0.94382 0.94780 0.96366 0.98004 0.99078 0.99711 1.00577 1.01487 1.02292 1.03360 1.04528 1.05257 1.06697 1.08577 1.10568 1.12159 1.12816 1.13307 1.14127 1.15009 1.17102 1.18477 1.19644 1.20964 1.22190 1.24051 1.24347 1.26792 1.27701 1.28194 1.29898 1.30586 1.31218 1.33035 1.33561 1.35985 1.39634 1.40886 1.41913 1.43899 1.44257 1.44678 1.45166 1.45502 1.46788 1.48101 1.49974 1.50794 1.51924 1.52813 1.53882 1.54166 1.55144 1.56109 1.56271 1.56668 1.57349 1.58164 1.58183 1.58470 1.59467 1.62067 1.63432 1.64317 1.65487 1.67078 1.67169 1.68456 1.68616 1.69270 1.70550 1.72330 1.72913 1.73674 1.74425 1.76090 1.76422 1.77469 1.77923 1.79366 1.80820 1.81646 1.81879 1.82901 1.85299 1.85910 1.88268 1.89431 1.90648 1.91632 1.91980 1.92702 1.94131 1.94516 1.94683 1.97048 1.97473 1.98030 2.00270 2.00677 2.01489 2.03185 2.04189 2.05368 2.06978 2.07467 2.10523 2.11305 2.13691 2.15238 2.15486 2.18549 2.22700 2.25266 2.26074 2.27502 2.31031 2.32758 2.35215 2.37264 2.38542 2.40250 2.43597 2.45674 2.46415 2.46924 2.47537 2.48538 2.49580 2.49842 2.50975 2.51419 2.52745 2.54631 2.55052 2.56778 2.57693 2.58818 2.59488 2.62381 2.63535 2.65689 2.66776 2.68407 2.68866 2.69615 2.70095 2.71448 2.72313 2.72713 2.75637 2.75741 2.78106 2.79225 2.80162 2.81562 2.81867 2.83419 2.85599 2.86341 2.87726 2.88279 2.89303 2.91069 2.93213 2.93714 2.95874 2.97982 2.98759 3.00323 3.02886 3.06237 3.07719 3.08582 3.09548 3.09648 3.12039 3.12563 3.14239 3.15298 3.20584 3.22565 3.23022 3.30611 3.33214 3.34966 3.37391 3.39212 3.39593 3.43183 3.52976 3.53701 3.57639 3.62925 3.68847 3.76984 3.77302 3.78730 3.79396 3.81205 3.82964 3.83690 3.94225 3.98705 4.01474 4.02206 4.04326 4.10534 4.15744 4.18046 4.19683 4.28016 4.31114 4.34529 4.76087 4.83160 5.04047 5.07715 5.08875 5.10292 5.11158 5.21106 5.32484 5.36388 5.48424 5.62371 5.69482 5.90565 7.20675 7.96613 13.96353 14.00834 14.05296 17.38081 17.39635 17.49600 23.59178 23.79938 23.84866 23.90327 23.92607 23.94499 23.95516 23.96343 24.03693 24.08082 24.17517 35.57538 49.89616 49.91116 49.95329 50.00796 163.32417 189.15968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.172397 -0.133087 0.107758 -0.197399 -0.064536 -0.273974 -0.502018 -0.189887 1.113149 -0.122512 -0.553719 -0.490963 -0.257568 -0.279398 -0.122747 -0.392805 -0.013122 -0.284261 0.181341 0.153464 0.152447 0.147561 0.147699 0.146180 0.164091 0.142319 0.172664 0.130737 0.137149 0.281747 0.351052 0.160200 0.172366 0.188470 -0.00000 -1.98506419e+00 4.01057983e-01 3.91769625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0455 1.0194 0.9958 5.2429 -121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538 -3.1356 2.5628 0.5727 2.3101 7.7681 -3.6538 -122.3385 22.2234 -4.7417 -10.0591 -31.0396 26.0867 11.8137 -27.0942 15.2564 -4.3922 -5564.7243 -2043.2217 -651.8134 58.0507 118.1007 2.9959 -30.9723 8.1217 -12.5198 -1216.1948 -1024.6084 -500.2837 -46.3553 51.7514 -27.4002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1524.4017151 1.038E-9 5.778E-6 -1.3490332,0.520946,0.8280872,-2.9691654,5.5414828,2.7193444 C01[X(C11H16N1O4P1S1)] 1.963203 0.3849041 -0.5024873 -0.000002096 0.000000238 -0.000001165 -0.000003281 -0.000017541 0.000011945 0.000017365 -0.000004417 -0.000011951 0.000004410 0.000021190 -0.000016284 -0.000007800 0.000006531 -0.000004702 0.000003732 -0.000002738 -0.000003862 -0.000006996 0.000000801 0.000010110 -0.000009693 0.000006811 0.000003429 0.000008955 -0.000010368 -0.000001941 0.000000755 -0.000007824 0.000003907 -0.000016165 0.000005907 0.000009335 0.000001519 0.000002034 -0.000002888 0.000001992 -0.000003369 0.000005200 -0.000000682 0.000005225 0.000000918 0.000001094 0.000002729 0.000002030 0.000001015 -0.000002064 0.000000163 -0.000000987 -0.000000775 0.000000979 0.000011336 -0.000007444 0.000011803 -0.000002725 0.000000525 -0.000000977 -0.000000710 0.000001690 -0.000000930 -0.000000324 0.000000374 -0.000000866 -0.000002478 0.000000770 -0.000000373 -0.000000468 0.000000351 -0.000001661 -0.000000120 0.000001214 -0.000002732 0.000000388 0.000000116 -0.000001487 0.000000167 -0.000000664 -0.000000071 0.000000028 -0.000001403 0.000000825 0.000000742 -0.000000541 0.000000490 0.000000532 -0.000000161 0.000001342 0.000005409 0.000003661 -0.000000513 -0.000000883 -0.000004841 -0.000008154 -0.000000045 0.000001120 -0.000001567 -0.000002189 0.000002549 -0.000000480 -0.000001796 0.000000313 0.000000126 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.737,.3187,1.189;-2.2895,-.6787,.3605;2.8511,-.1095,-.702;-1.1721,.2219,-.48;-2.677,-1.6619,-.8509;1.1629,-1.3753,.0751;-1.4125,-1.6441,1.3634;3.6476,-1.3047,-.9945;.9979,1.0285,.1658;-.3897,1.2193,.0586;1.6396,-.2803,-.151;4.6188,-.8886,-2.0852;4.3274,-1.7793,.2823;1.7925,2.0991,.5993;-.9615,2.4478,.3842;1.2217,3.3154,.9516;-.1583,3.4865,.8429;-3.3537,-1.1537,-2.0169;2.9604,-2.071,-1.3592;4.0816,-.5297,-2.9651;5.2776,-.0915,-1.7309;5.235,-1.7424,-2.3779;4.9792,-.9965,.6798;4.9369,-2.6619,.072;3.5872,-2.0467,1.0376;2.8637,1.958,.6611;-2.0308,2.5665,.2749;1.8489,4.1271,1.3003;-.6127,4.4353,1.1041;-1.5928,-1.5435,2.3501;-.4445,-1.8109,1.0933;-3.5905,-2.0228,-2.6277;-2.6968,-.4761,-2.5674;-4.2725,-.6369,-1.7287; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization isocarbophos CONF42 gas EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.737,.3187,1.189;-2.2895,-.6787,.3605;2.8511,-.1095,-.702;-1.1721,.2219,-.48;-2.677,-1.6619,-.8509;1.1629,-1.3753,.0751;-1.4125,-1.6441,1.3634;3.6476,-1.3047,-.9945;.9979,1.0285,.1658;-.3897,1.2193,.0586;1.6396,-.2803,-.151;4.6188,-.8886,-2.0852;4.3274,-1.7793,.2823;1.7925,2.0991,.5993;-.9616,2.4478,.3842;1.2217,3.3154,.9516;-.1583,3.4865,.8429;-3.3537,-1.1537,-2.0169;2.9604,-2.071,-1.3592;4.0816,-.5297,-2.9651;5.2776,-.0915,-1.7309;5.235,-1.7424,-2.3779;4.9792,-.9965,.6798;4.9369,-2.6619,.072;3.5872,-2.0467,1.0376;2.8637,1.958,.6611;-2.0308,2.5665,.2749;1.8489,4.1271,1.3003;-.6127,4.4353,1.1041;-1.5928,-1.5435,2.3501;-.4445,-1.8109,1.0933;-3.5905,-2.0228,-2.6277;-2.6968,-.4761,-2.5674;-4.2725,-.6369,-1.7287; Optimization isocarbophos CONF42 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9433 1.6631 1.6076 1.6452 1.4657 1.3419 1.3773 1.4407 1.2154 1.0081 1.0188 1.5185 1.5224 1.092 1.4048 1.4917 1.4021 1.3937 1.0917 1.0931 1.0929 1.0934 1.0931 1.0907 1.389 1.0822 1.3908 1.0813 1.3948 1.0834 1.084 1.0884 1.0925 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 115.9732 117.1024 115.997 96.4499 105.5265 103.2371 117.9558 125.1775 120.4882 116.2781 116.1681 116.4688 105.5143 109.2325 107.2718 113.7162 110.7899 110.0193 121.8645 118.6679 119.4629 119.5089 119.7806 120.4766 123.0319 111.3438 125.6074 110.7486 110.6396 109.8115 108.545 108.5662 108.4671 110.3583 109.8339 110.744 108.3939 109.1705 108.2801 120.9418 118.6262 120.4308 119.8945 118.6042 121.5009 119.6208 119.9835 120.3936 120.3651 119.4136 120.217 105.9437 110.1346 110.3811 110.0765 110.0331 110.1921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 59.9794 -175.6137 -69.9152 57.0736 -66.4969 -174.1548 -9.0934 -151.8872 120.7873 -22.0065 -138.5444 78.6618 156.7263 -80.6626 38.5576 -2.3277 176.2554 112.1139 -73.4153 -174.22 66.7684 -55.1291 -58.6064 61.8 -178.4991 -178.2986 -57.8922 61.8087 57.1779 177.5842 -62.7148 -59.6745 -179.1228 61.3283 57.8858 -61.5625 178.8886 -177.1772 63.3746 -56.1744 -6.6822 178.8863 174.1147 -0.3169 145.3977 -36.0634 -35.4053 143.1336 1.7094 -178.6909 -177.5134 2.0864 -175.6414 4.5764 -1.225 178.9929 -1.5441 178.9815 178.8633 -0.611 1.4077 -179.3408 -178.8167 0.4349 -0.033 -179.2785 179.4392 0.1937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00233 0.00276 0.00304 0.00348 0.00474 0.00666 0.00779 0.01184 0.01675 0.01734 0.01799 0.02075 0.02117 0.02200 0.02467 0.02736 0.02795 0.03079 0.03730 0.04388 0.04467 0.04478 0.04619 0.05774 0.06714 0.06925 0.07475 0.08516 0.08602 0.08768 0.09946 0.11012 0.11243 0.11646 0.12192 0.12240 0.12319 0.12515 0.12534 0.12564 0.12634 0.13590 0.13935 0.14327 0.14699 0.14905 0.16172 0.17199 0.18623 0.18730 0.18877 0.19040 0.19200 0.19369 0.19539 0.20071 0.21461 0.22648 0.24129 0.25276 0.26409 0.27944 0.28468 0.28905 0.29897 0.32085 0.32545 0.33302 0.33315 0.33499 0.33582 0.33755 0.34043 0.34171 0.34403 0.34629 0.34980 0.35427 0.35693 0.35999 0.36270 0.36537 0.36833 0.38989 0.39879 0.41979 0.43478 0.44877 0.46171 0.46792 0.47463 0.47609 0.51092 0.76328 0.84237 Angle between quadratic step and forces= 68.46 degrees. 1 2 0.00136757 0.00000093 0.00000058 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.67236 3.14289 3.03784 3.10905 2.76978 2.53578 2.60276 2.72255 2.29686 1.90502 1.92516 2.86961 2.87697 2.06349 2.65461 2.81884 2.64951 2.63369 2.06294 2.06562 2.06521 2.06630 2.06568 2.06121 2.62474 2.04509 2.62820 2.04342 2.63584 2.04731 2.04839 2.05673 2.06458 2.06520 2.02411 2.04382 2.02453 1.68337 1.84178 1.80183 2.05872 2.18476 2.10292 2.02944 2.02751 2.03276 1.84157 1.90647 1.87225 1.98472 1.93365 1.92020 2.12694 2.07115 2.08502 2.08582 2.09057 2.10271 2.14731 1.94332 2.19226 1.93293 1.93103 1.91657 1.89447 1.89484 1.89311 1.92612 1.91696 1.93285 1.89183 1.90538 1.88984 2.11083 2.07042 2.10191 2.09255 2.07003 2.12059 2.08778 2.09411 2.10126 2.10077 2.08416 2.09818 1.84907 1.92221 1.92651 1.92120 1.92044 1.92322 1.04684 -3.06504 -1.22025 0.99612 -1.16059 -3.03958 -0.15871 -2.65093 2.10814 -0.38409 -2.41806 1.37291 2.73539 -1.40783 0.67296 -0.04063 3.07624 1.95676 -1.28134 -3.04071 1.16533 -0.96218 -1.02287 1.07861 -3.11540 -3.11190 -1.01041 1.07877 0.99794 3.09943 -1.09458 -1.04152 -3.12628 1.07038 1.01030 -1.07447 3.12220 -3.09233 1.10609 -0.98043 -0.11663 3.12215 3.03887 -0.00553 2.53767 -0.62943 -0.61794 2.49815 0.02983 -3.11874 -3.09819 0.03641 -3.06552 0.07987 -0.02138 3.12402 -0.02695 3.12382 3.12175 -0.01066 0.02457 -3.13009 -3.12094 0.00759 -0.00058 -3.12900 3.13180 0.00338 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00016 -0.00005 0.00004 -0.00006 0.00005 -0.00002 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00021 0.00017 -0.00002 0.00000 0.00026 -0.00018 -0.00004 -0.00026 0.00003 -0.00008 -0.00021 -0.00014 -0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00155 0.00165 0.00151 0.00040 0.00058 0.00034 -0.00237 -0.00169 -0.00244 -0.00176 -0.00242 -0.00174 0.00015 0.00014 0.00015 -0.00007 -0.00005 -0.00049 -0.00044 -0.00090 -0.00092 -0.00092 0.00015 0.00014 0.00015 0.00013 0.00013 0.00013 0.00015 0.00014 0.00014 0.00012 0.00014 0.00012 0.00012 0.00014 0.00012 0.00011 0.00012 0.00011 0.00002 -0.00003 0.00001 -0.00004 0.00006 0.00007 0.00007 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00016 -0.00005 0.00004 -0.00006 0.00005 -0.00002 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00021 0.00017 -0.00002 0.00000 0.00026 -0.00018 -0.00004 -0.00026 0.00003 -0.00008 -0.00021 -0.00014 -0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00155 0.00165 0.00151 0.00040 0.00058 0.00034 -0.00237 -0.00169 -0.00244 -0.00176 -0.00242 -0.00174 0.00015 0.00014 0.00015 -0.00007 -0.00005 -0.00049 -0.00044 -0.00090 -0.00092 -0.00092 0.00015 0.00014 0.00015 0.00013 0.00013 0.00013 0.00015 0.00014 0.00014 0.00012 0.00014 0.00012 0.00012 0.00014 0.00012 0.00011 0.00012 0.00011 0.00002 -0.00003 0.00001 -0.00004 0.00006 0.00007 0.00007 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.67232 3.14305 3.03779 3.10909 2.76971 2.53583 2.60275 2.72251 2.29685 1.90503 1.92517 2.86962 2.87699 2.06350 2.65462 2.81880 2.64952 2.63370 2.06294 2.06562 2.06520 2.06630 2.06568 2.06121 2.62474 2.04509 2.62820 2.04343 2.63584 2.04731 2.04839 2.05673 2.06458 2.06520 2.02390 2.04399 2.02451 1.68337 1.84205 1.80164 2.05868 2.18450 2.10295 2.02935 2.02731 2.03262 1.84156 1.90649 1.87225 1.98471 1.93365 1.92020 2.12693 2.07114 2.08504 2.08586 2.09054 2.10271 2.14729 1.94331 2.19229 1.93292 1.93103 1.91657 1.89446 1.89484 1.89312 1.92610 1.91695 1.93285 1.89183 1.90539 1.88986 2.11084 2.07041 2.10191 2.09256 2.07000 2.12062 2.08778 2.09410 2.10127 2.10076 2.08417 2.09818 1.84907 1.92227 1.92650 1.92118 1.92043 1.92319 1.04839 -3.06338 -1.21874 0.99652 -1.16001 -3.03924 -0.16108 -2.65262 2.10569 -0.38585 -2.42048 1.37117 2.73554 -1.40769 0.67311 -0.04069 3.07619 1.95626 -1.28178 -3.04162 1.16441 -0.96310 -1.02272 1.07876 -3.11525 -3.11176 -1.01028 1.07890 0.99809 3.09957 -1.09444 -1.04139 -3.12614 1.07050 1.01042 -1.07433 3.12231 -3.09222 1.10622 -0.98032 -0.11660 3.12212 3.03889 -0.00557 2.53773 -0.62935 -0.61787 2.49823 0.02986 -3.11873 -3.09818 0.03642 -3.06555 0.07983 -0.02135 3.12404 -0.02694 3.12382 3.12177 -0.01065 0.02457 -3.13010 -3.12093 0.00759 -0.00059 -3.12901 3.13179 0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.007057 0.001368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.816604e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1679.5723763140 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0366279394 0.000000 1.943328 0.000000 6.867481 5.280032 0.000000 3.061619 1.663144 4.042954 0.000000 3.034342 1.607554 5.743940 2.439457 0.000000 5.302773 3.533519 2.248569 2.882947 3.960432 0.000000 3.047324 1.645238 4.979906 2.633963 2.549953 2.892208 0.000000 7.869851 6.121798 1.465702 5.081754 6.336328 2.706016 5.592803 0.000000 4.895840 3.709312 2.341525 2.403408 4.666541 2.411134 3.793004 3.716309 0.000000 3.645893 2.702304 3.584357 1.377323 3.789459 3.023712 3.308683 4.876419 1.404758 0.000000 5.573288 3.982179 1.341879 2.875037 4.586040 1.215445 3.669959 2.406855 1.491663 2.531957 0.000000 9.055217 7.331431 2.375895 6.111005 7.439837 4.104484 6.988585 1.518530 4.674768 5.841652 3.603742 0.000000 8.381927 6.708181 2.436419 5.901660 7.096457 3.196830 5.842345 1.522426 4.356886 5.593949 3.107871 2.546251 0.000000 5.838915 4.943312 2.773501 3.671251 6.018764 3.569724 4.986798 4.191375 1.402061 2.414299 2.499638 4.911330 4.644117 0.000000 3.589404 3.396971 4.717693 2.397122 4.621498 4.384681 4.231596 6.101349 2.429330 1.393688 3.807248 6.954884 6.771364 2.784391 0.000000 5.798675 5.350755 4.137571 4.165277 6.574363 4.772230 5.630749 5.569325 2.428487 2.790662 3.784095 6.199686 6.004035 1.388955 2.416836 0.000000 4.791764 4.703537 4.937081 3.665431 5.976476 5.096267 5.307237 6.388754 2.799459 2.410142 4.290555 7.108878 6.939986 2.406208 1.390785 1.394826 0.000000 3.548585 2.647642 6.427974 3.002230 1.440713 4.982487 3.928706 7.077102 5.334949 4.327065 5.401544 7.977190 8.042140 6.626364 4.945543 7.051117 6.318180 0.000000 7.553685 5.697067 2.071479 4.807006 5.675066 2.402484 5.168826 1.091954 3.972846 4.905015 2.531925 2.162268 2.156006 4.752826 6.232221 6.113544 6.742437 6.414144 0.000000 8.894185 7.188368 2.610043 5.860204 7.171572 4.298446 7.082604 2.161528 4.662613 5.674064 3.734290 1.091658 3.488250 4.985559 6.746637 6.189045 6.971908 7.521436 2.492329 0.000000 9.484522 7.872680 2.635645 6.577329 8.155776 4.673334 7.532766 2.161235 4.813305 6.085994 3.970748 1.093081 2.793669 4.730180 7.060378 5.937436 6.998263 8.701063 3.070135 1.773579 0.000000 9.872521 8.077594 3.340323 6.964975 8.058429 4.767968 7.628627 2.150629 5.665817 6.807784 4.474796 1.092860 2.811086 5.955846 7.973998 7.264547 8.173295 8.616355 2.513853 1.773635 1.773686 0.000000 8.829534 7.282627 2.687880 6.377146 7.836073 3.882414 6.460719 2.161399 4.496193 5.841324 3.515160 2.790446 1.093441 4.443457 6.873388 5.725821 6.820389 8.759776 3.063920 3.782717 2.592191 3.157775 0.000000 9.239495 7.499146 3.385878 6.777978 7.734631 3.987288 6.558894 2.154523 5.398512 6.590689 4.073615 2.810531 1.093112 5.730000 7.810197 7.092579 8.022368 8.681722 2.510826 3.808140 3.158049 2.633690 1.773366 0.000000 7.698172 6.071689 2.705674 5.486405 6.554051 2.693402 5.026491 2.164218 4.113586 5.238442 2.885543 3.486707 1.090746 4.538849 6.428017 5.861334 6.684542 7.635667 2.477522 4.309009 3.787440 3.804401 1.780066 1.769912 0.000000 6.821670 5.796408 2.476484 4.539186 6.788967 3.787771 5.635162 3.741774 2.142628 3.390252 2.677361 4.327326 4.031507 1.082216 3.866438 2.150132 3.391455 7.450523 4.508174 4.563035 3.968507 5.343396 3.633843 5.097946 4.086962 0.000000 2.966316 3.256598 5.652281 2.608497 4.423090 5.077114 4.392730 6.988617 3.398525 2.134163 4.664428 7.856493 7.701376 3.865407 1.081332 3.405505 2.162216 4.565238 7.006238 7.579236 8.031199 8.854085 7.873912 8.713548 7.309246 4.947280 0.000000 6.761459 6.411285 4.791903 5.248436 7.656576 5.678689 6.629268 6.164853 3.407711 3.874050 4.644884 6.655146 6.485659 2.146383 3.399608 1.083391 2.156006 8.121326 6.835468 6.698050 6.224201 7.710114 6.036128 7.558765 6.419226 2.478545 4.305647 0.000000 5.168655 5.433060 5.992953 4.536027 6.727517 6.162373 6.137322 7.449930 3.883400 3.389048 5.374475 8.116900 7.981229 3.390788 2.142429 2.154611 1.083959 6.963507 7.820868 7.952720 7.951382 9.191505 7.807274 9.068285 7.724005 4.291671 2.488249 2.488488 0.000000 3.068113 2.278515 5.578511 3.361962 3.381697 3.577410 1.008091 6.221323 4.254101 3.785584 4.277754 7.660577 6.275284 5.272006 4.493738 5.786652 5.443280 4.724734 5.896467 7.840788 8.121858 8.307337 6.802951 7.005563 5.367343 5.913855 4.624908 6.715789 6.185385 0.000000 3.922376 2.285385 4.120565 2.671540 2.964222 1.952015 1.018750 4.621726 3.317061 3.202455 2.869578 6.049016 4.840357 4.531771 4.348276 5.392155 5.311026 4.309167 4.204230 6.212742 6.608682 6.656603 5.500062 5.543182 4.038969 5.033508 4.727348 6.368834 6.248533 1.723248 0.000000 4.480068 3.525391 6.990278 3.936985 2.030190 5.506321 4.562398 7.454725 6.177953 5.288888 6.043513 8.305069 8.439220 7.508746 5.997473 8.029004 7.360497 1.088375 6.672767 7.823375 9.120171 8.833475 9.243002 8.967399 8.059459 8.265621 5.649668 9.101459 8.031261 5.385053 4.877338 0.000000 3.978001 2.963060 5.864638 2.677563 2.086362 4.763295 4.297068 6.588745 4.835806 3.885005 4.968056 7.343097 7.691437 6.067504 4.502561 6.489525 5.811762 1.092527 6.000584 6.790286 8.027365 8.034442 8.350835 8.367678 7.412958 6.875183 4.216590 7.537357 6.476596 5.151705 4.500659 1.787326 0.000000 3.116607 2.880821 7.216582 3.451031 2.089656 5.774356 4.330724 7.982037 5.842938 4.660072 6.129381 8.902052 8.905469 7.049184 4.994304 7.279531 6.367298 1.092855 7.382951 8.445822 9.565678 9.593536 9.566868 9.599859 8.450785 7.960614 4.393356 8.327189 6.866402 4.963828 4.898608 1.787122 1.792260 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8576,.2699,-.6449;2.2577,-.788,-.3321;-2.9337,-.0747,.3156;1.097,-.086,.6302;2.4254,-2.1299,.537;-1.2381,-1.1976,-.6438;1.4617,-1.3062,-1.6754;-3.8316,-1.2179,.1282;-.9187,1.0886,.0526;.4523,1.1004,.3586;-1.6734,-.1847,-.1319;-4.9092,-1.0658,1.1873;-4.3675,-1.2064,-1.2967;-1.5848,2.3131,-.098;1.1342,2.3074,.5021;-.9011,3.5168,.0163;.461,3.5102,.3167;2.9746,-2.0751,1.8678;-3.2447,-2.1226,.2996;-4.4699,-1.0503,2.1866;-5.4674,-.1379,1.0385;-5.6082,-1.9038,1.1275;-4.9142,-.2794,-1.49;-5.0511,-2.0468,-1.4426;-3.5532,-1.2988,-2.0165;-2.6455,2.3034,-.3125;2.1854,2.2813,.754;-1.428,4.4537,-.1193;1.0014,4.4441,.4196;1.7739,-.924,-2.5544;.4585,-1.4527,-1.5747;3.0778,-3.109,2.1915;2.2939,-1.5397,2.5338;3.9524,-1.5871,1.8562; 0.5161111 0.2249144 0.1789052 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= 508 RedAO= T EigKep= 1.41D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.63D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40171510412 -1524.40171510408 0.000000000040 -1524.40171510 2 1.520190480980e+03 -6.951774284718e+03 2.227646340259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10518 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8430699592. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 129286 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 2.17D+02 7.22D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 6.56D+01 1.76D+00. 102 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 6.01D-01 7.47D-02. 102 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 3.35D-03 4.49D-03. 102 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 1.18D-05 3.15D-04. 93 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.22D-08 1.52D-05. 40 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 2.84D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 3.52D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 646 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.190 6.873 207.922 2.698 0.006 146.489 322.352 16.179 320.440 6.033 2.944 217.690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16977.400S 2024-09-24T19:38:51.000 -88.79959 -77.19081 -19.18101 -19.16536 -19.15320 -19.12966 -14.31844 -10.32487 -10.26274 -10.24886 -10.22675 -10.20942 -10.19960 -10.19742 -10.19166 -10.18972 -10.17838 -10.17740 -7.88765 -6.67202 -5.85213 -5.84422 -5.84414 -4.83494 -4.83354 -4.83194 -1.12551 -1.09145 -1.04825 -1.03787 -0.90195 -0.87905 -0.81956 -0.78154 -0.76984 -0.73675 -0.71237 -0.70255 -0.67856 -0.64361 -0.63099 -0.58897 -0.57435 -0.55315 -0.53768 -0.53054 -0.51224 -0.50449 -0.49422 -0.48742 -0.47545 -0.46963 -0.46219 -0.45513 -0.45028 -0.44151 -0.42808 -0.41660 -0.40953 -0.40761 -0.39639 -0.38509 -0.38338 -0.37628 -0.37184 -0.35436 -0.35135 -0.33915 -0.32314 -0.32277 -0.30220 -0.29770 -0.27788 -0.26273 -0.24219 -0.23720 -0.06248 -0.02970 -0.00704 0.00553 0.00614 0.01136 0.01641 0.02087 0.02298 0.02833 0.03668 0.03833 0.03895 0.04349 0.04814 0.05135 0.05443 0.05803 0.06199 0.06425 0.06506 0.07117 0.07474 0.07854 0.08300 0.08817 0.09041 0.09329 0.09987 0.10062 0.10580 0.10821 0.11204 0.11379 0.12244 0.12340 0.12748 0.13147 0.13287 0.13557 0.14008 0.14415 0.14780 0.15192 0.15603 0.16171 0.16305 0.16542 0.16983 0.17396 0.17897 0.18442 0.18820 0.19306 0.19376 0.19571 0.19997 0.20128 0.20832 0.21055 0.21655 0.21772 0.21981 0.22079 0.23068 0.23313 0.23446 0.23631 0.24088 0.24274 0.24512 0.25047 0.25160 0.25770 0.26110 0.26473 0.26927 0.27336 0.27874 0.28366 0.28711 0.29212 0.29399 0.30038 0.30364 0.30837 0.31000 0.32051 0.32293 0.32556 0.33184 0.33509 0.33834 0.34469 0.34718 0.35650 0.36157 0.36625 0.37062 0.38061 0.38580 0.38917 0.39551 0.39834 0.40381 0.40941 0.41934 0.42485 0.43038 0.43858 0.44410 0.45398 0.46433 0.47236 0.47297 0.48754 0.49096 0.50044 0.51149 0.52424 0.52807 0.53284 0.54571 0.55112 0.55368 0.55555 0.55990 0.56927 0.57241 0.58435 0.59205 0.60332 0.60836 0.61734 0.62986 0.63360 0.64729 0.64975 0.65843 0.66472 0.66914 0.67160 0.67491 0.68484 0.68630 0.69329 0.70123 0.70404 0.70938 0.71227 0.72362 0.72990 0.73176 0.73815 0.75124 0.76548 0.77170 0.78143 0.79106 0.80294 0.80634 0.81328 0.82305 0.83309 0.83666 0.84406 0.85194 0.85543 0.86376 0.86815 0.88391 0.88750 0.90390 0.91021 0.92396 0.92633 0.93796 0.94382 0.94780 0.96366 0.98004 0.99078 0.99711 1.00577 1.01487 1.02292 1.03360 1.04528 1.05257 1.06697 1.08577 1.10568 1.12159 1.12816 1.13307 1.14127 1.15009 1.17102 1.18477 1.19644 1.20964 1.22190 1.24051 1.24347 1.26792 1.27701 1.28194 1.29898 1.30586 1.31218 1.33035 1.33561 1.35985 1.39634 1.40886 1.41913 1.43899 1.44257 1.44678 1.45166 1.45502 1.46788 1.48101 1.49974 1.50794 1.51924 1.52813 1.53882 1.54166 1.55144 1.56109 1.56271 1.56668 1.57349 1.58164 1.58183 1.58470 1.59467 1.62067 1.63432 1.64317 1.65487 1.67078 1.67169 1.68456 1.68616 1.69270 1.70550 1.72330 1.72913 1.73674 1.74425 1.76090 1.76422 1.77469 1.77923 1.79366 1.80820 1.81646 1.81879 1.82901 1.85299 1.85910 1.88268 1.89431 1.90648 1.91632 1.91980 1.92702 1.94131 1.94516 1.94683 1.97048 1.97473 1.98030 2.00270 2.00677 2.01489 2.03185 2.04189 2.05368 2.06978 2.07467 2.10523 2.11305 2.13691 2.15238 2.15486 2.18549 2.22700 2.25266 2.26074 2.27502 2.31031 2.32758 2.35215 2.37264 2.38542 2.40250 2.43597 2.45674 2.46415 2.46924 2.47537 2.48538 2.49580 2.49842 2.50975 2.51419 2.52745 2.54631 2.55052 2.56778 2.57693 2.58818 2.59488 2.62381 2.63535 2.65689 2.66776 2.68407 2.68866 2.69615 2.70095 2.71448 2.72313 2.72713 2.75637 2.75741 2.78106 2.79225 2.80162 2.81562 2.81867 2.83419 2.85599 2.86341 2.87726 2.88279 2.89303 2.91069 2.93213 2.93714 2.95874 2.97982 2.98759 3.00323 3.02886 3.06237 3.07719 3.08582 3.09548 3.09648 3.12039 3.12563 3.14239 3.15298 3.20584 3.22565 3.23022 3.30611 3.33214 3.34966 3.37391 3.39212 3.39593 3.43183 3.52976 3.53701 3.57639 3.62925 3.68847 3.76984 3.77302 3.78730 3.79396 3.81205 3.82964 3.83690 3.94225 3.98705 4.01474 4.02206 4.04326 4.10534 4.15744 4.18046 4.19683 4.28016 4.31114 4.34529 4.76087 4.83160 5.04047 5.07715 5.08875 5.10292 5.11158 5.21106 5.32484 5.36388 5.48424 5.62371 5.69482 5.90565 7.20675 7.96613 13.96353 14.00834 14.05296 17.38081 17.39635 17.49600 23.59178 23.79938 23.84866 23.90327 23.92607 23.94499 23.95516 23.96343 24.03693 24.08082 24.17517 35.57538 49.89616 49.91116 49.95329 50.00796 163.32417 189.15968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.172397 -0.133087 0.107758 -0.197399 -0.064536 -0.273974 -0.502018 -0.189887 1.113149 -0.122512 -0.553719 -0.490963 -0.257568 -0.279398 -0.122747 -0.392805 -0.013122 -0.284261 0.181341 0.153464 0.152447 0.147561 0.147699 0.146180 0.164091 0.142319 0.172664 0.130737 0.137149 0.281747 0.351052 0.160200 0.172366 0.188470 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O N C C C C C C C C C C C -0.172397 -0.133087 0.107758 -0.197399 -0.064536 -0.273974 0.130780 -0.008547 1.113149 -0.122512 -0.553719 -0.037492 0.200401 -0.137079 0.049917 -0.262068 0.124027 0.236775 0.00000 -1.98506419e+00 4.01057989e-01 3.91769612e-01 2.32190480e+02 6.87348169e+00 2.07922249e+02 2.69757986e+00 5.58069382e-03 1.46489462e+02 -2.6166 0.0002 0.0011 0.0018 0.8506 4.0362 20.2023 35.7066 57.0134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1999 35.7052 57.0127 60.1292 84.8364 93.5487 103.2347 119.8314 139.2944 153.5678 169.7333 190.0872 223.2331 234.0740 247.8926 270.6165 271.7206 294.2051 326.4026 329.0619 386.2660 391.1971 408.8036 415.7289 433.0603 474.2930 482.8853 507.3315 553.5360 578.5686 585.3342 618.2188 666.8036 721.6851 723.4334 777.0312 800.4930 803.1539 829.9858 863.6677 891.0318 902.3039 926.5163 946.4913 946.6271 960.2131 975.7272 1003.7991 1049.3458 1062.0821 1067.0309 1104.5902 1134.4966 1163.7689 1170.5165 1175.2997 1195.5687 1197.5111 1204.5260 1244.6422 1283.7440 1302.7992 1336.3939 1370.0716 1388.9846 1409.3863 1424.4036 1471.4667 1474.2871 1482.8262 1488.1944 1491.9420 1497.3117 1502.0829 1513.0507 1516.8932 1579.3267 1612.2419 1638.6413 1742.1638 3029.2983 3030.6838 3034.9397 3070.0321 3096.2506 3103.3037 3107.8406 3111.4331 3119.7504 3139.5035 3171.7499 3186.9969 3203.7948 3214.7743 3457.9776 3667.5338 4.9153 3.5894 3.7605 4.5251 3.2193 4.9904 5.3517 4.0275 1.2313 5.7866 4.5769 4.4599 1.0290 3.8066 1.5203 3.1499 2.4592 2.5669 2.5952 4.5451 3.9219 3.4579 3.9679 3.9005 4.1164 4.3904 3.5114 4.8785 3.8671 1.3589 5.2231 5.3450 6.5117 7.4114 3.6803 1.7452 4.9815 3.9558 3.5159 5.3273 1.8292 3.5395 3.3572 1.8455 2.6417 1.2925 1.3822 1.3094 1.3623 8.4287 2.3704 3.8213 1.8325 1.9678 1.9993 1.2626 1.1329 1.3457 1.9478 3.5252 4.2928 1.5585 6.1647 1.3551 1.2888 1.3410 1.2621 1.1347 2.2210 1.0556 1.0424 1.0440 1.0528 1.0480 1.0665 2.3956 1.1189 6.2152 5.8686 11.3756 1.0304 1.0354 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EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 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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 isocarbophos CONF42 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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6.672767 7.823375 9.120171 8.833475 9.243002 8.967399 8.059459 8.265621 5.649668 9.101459 8.031261 5.385053 4.877338 0.000000 3.978001 2.963060 5.864638 2.677563 2.086362 4.763295 4.297068 6.588745 4.835806 3.885005 4.968056 7.343097 7.691437 6.067504 4.502561 6.489525 5.811762 1.092527 6.000584 6.790286 8.027365 8.034442 8.350835 8.367678 7.412958 6.875183 4.216590 7.537357 6.476596 5.151705 4.500659 1.787326 0.000000 3.116607 2.880821 7.216582 3.451031 2.089656 5.774356 4.330724 7.982037 5.842938 4.660072 6.129381 8.902052 8.905469 7.049184 4.994304 7.279531 6.367298 1.092855 7.382951 8.445822 9.565678 9.593536 9.566868 9.599859 8.450785 7.960614 4.393356 8.327189 6.866402 4.963828 4.898608 1.787122 1.792260 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8576,.2699,-.6449;2.2577,-.788,-.3321;-2.9337,-.0747,.3156;1.097,-.086,.6302;2.4254,-2.1299,.537;-1.2381,-1.1976,-.6438;1.4617,-1.3062,-1.6754;-3.8316,-1.2179,.1282;-.9187,1.0886,.0526;.4523,1.1004,.3586;-1.6734,-.1847,-.1319;-4.9092,-1.0658,1.1873;-4.3675,-1.2064,-1.2967;-1.5848,2.3131,-.098;1.1342,2.3074,.5021;-.9011,3.5168,.0163;.461,3.5102,.3167;2.9746,-2.0751,1.8678;-3.2447,-2.1226,.2996;-4.4699,-1.0503,2.1866;-5.4674,-.1379,1.0385;-5.6082,-1.9038,1.1275;-4.9142,-.2794,-1.49;-5.0511,-2.0468,-1.4426;-3.5532,-1.2988,-2.0165;-2.6455,2.3034,-.3125;2.1854,2.2813,.754;-1.428,4.4537,-.1193;1.0014,4.4441,.4196;1.7739,-.924,-2.5544;.4585,-1.4527,-1.5747;3.0778,-3.109,2.1915;2.2939,-1.5397,2.5338;3.9524,-1.5871,1.8562; 0.5161111 0.2249144 0.1789052 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= 508 RedAO= T EigKep= 1.41D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.63D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40171510414 -1524.40171510419 -0.000000000049 -1524.40171510 2 1.520190480974e+03 -6.951774284643e+03 2.227646340190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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. PT247.900S 2024-09-24T19:39:22.000 -88.79959 -77.19081 -19.18101 -19.16536 -19.15320 -19.12966 -14.31844 -10.32487 -10.26274 -10.24886 -10.22675 -10.20942 -10.19960 -10.19742 -10.19166 -10.18972 -10.17838 -10.17740 -7.88765 -6.67202 -5.85213 -5.84422 -5.84414 -4.83494 -4.83354 -4.83194 -1.12551 -1.09145 -1.04825 -1.03787 -0.90195 -0.87905 -0.81956 -0.78154 -0.76984 -0.73675 -0.71237 -0.70255 -0.67856 -0.64361 -0.63099 -0.58897 -0.57435 -0.55315 -0.53768 -0.53054 -0.51224 -0.50449 -0.49422 -0.48742 -0.47545 -0.46963 -0.46219 -0.45513 -0.45028 -0.44151 -0.42808 -0.41660 -0.40953 -0.40761 -0.39639 -0.38509 -0.38338 -0.37628 -0.37184 -0.35436 -0.35135 -0.33915 -0.32314 -0.32277 -0.30220 -0.29770 -0.27788 -0.26273 -0.24219 -0.23720 -0.06248 -0.02970 -0.00704 0.00553 0.00614 0.01136 0.01641 0.02087 0.02298 0.02833 0.03668 0.03833 0.03895 0.04349 0.04814 0.05135 0.05443 0.05803 0.06199 0.06425 0.06506 0.07117 0.07474 0.07854 0.08300 0.08817 0.09041 0.09329 0.09987 0.10062 0.10580 0.10821 0.11204 0.11379 0.12244 0.12340 0.12748 0.13147 0.13287 0.13557 0.14008 0.14415 0.14780 0.15192 0.15603 0.16171 0.16305 0.16542 0.16983 0.17396 0.17897 0.18442 0.18820 0.19306 0.19376 0.19571 0.19997 0.20128 0.20832 0.21055 0.21655 0.21772 0.21981 0.22079 0.23068 0.23313 0.23446 0.23631 0.24088 0.24274 0.24512 0.25047 0.25160 0.25770 0.26110 0.26473 0.26927 0.27336 0.27874 0.28366 0.28711 0.29212 0.29399 0.30038 0.30364 0.30837 0.31000 0.32051 0.32293 0.32556 0.33184 0.33509 0.33834 0.34469 0.34718 0.35650 0.36157 0.36625 0.37062 0.38061 0.38580 0.38917 0.39551 0.39834 0.40381 0.40941 0.41934 0.42485 0.43038 0.43858 0.44410 0.45398 0.46433 0.47236 0.47297 0.48754 0.49096 0.50044 0.51149 0.52424 0.52807 0.53284 0.54571 0.55112 0.55368 0.55555 0.55990 0.56927 0.57241 0.58435 0.59205 0.60332 0.60836 0.61734 0.62986 0.63360 0.64729 0.64975 0.65843 0.66472 0.66914 0.67160 0.67491 0.68484 0.68630 0.69329 0.70123 0.70404 0.70938 0.71227 0.72362 0.72990 0.73176 0.73815 0.75124 0.76548 0.77170 0.78143 0.79106 0.80294 0.80634 0.81328 0.82305 0.83309 0.83666 0.84406 0.85194 0.85543 0.86376 0.86815 0.88391 0.88750 0.90390 0.91021 0.92396 0.92633 0.93796 0.94382 0.94780 0.96366 0.98004 0.99078 0.99711 1.00577 1.01487 1.02292 1.03360 1.04528 1.05257 1.06697 1.08577 1.10568 1.12159 1.12816 1.13307 1.14127 1.15009 1.17102 1.18477 1.19644 1.20964 1.22190 1.24051 1.24347 1.26792 1.27701 1.28194 1.29898 1.30586 1.31218 1.33035 1.33561 1.35985 1.39634 1.40886 1.41913 1.43899 1.44257 1.44678 1.45166 1.45502 1.46788 1.48101 1.49974 1.50794 1.51924 1.52813 1.53882 1.54166 1.55144 1.56109 1.56271 1.56668 1.57349 1.58164 1.58183 1.58470 1.59467 1.62067 1.63432 1.64317 1.65487 1.67078 1.67169 1.68456 1.68616 1.69270 1.70550 1.72330 1.72913 1.73674 1.74425 1.76090 1.76422 1.77469 1.77923 1.79366 1.80820 1.81646 1.81879 1.82901 1.85299 1.85910 1.88268 1.89431 1.90648 1.91632 1.91980 1.92702 1.94131 1.94516 1.94683 1.97048 1.97473 1.98030 2.00270 2.00677 2.01489 2.03185 2.04189 2.05368 2.06978 2.07467 2.10523 2.11305 2.13691 2.15238 2.15486 2.18549 2.22700 2.25266 2.26074 2.27502 2.31031 2.32758 2.35215 2.37264 2.38542 2.40250 2.43597 2.45674 2.46415 2.46924 2.47537 2.48538 2.49580 2.49842 2.50975 2.51419 2.52745 2.54631 2.55052 2.56778 2.57693 2.58818 2.59488 2.62381 2.63535 2.65689 2.66776 2.68407 2.68866 2.69615 2.70095 2.71448 2.72313 2.72713 2.75637 2.75741 2.78106 2.79225 2.80162 2.81562 2.81867 2.83419 2.85599 2.86341 2.87726 2.88279 2.89303 2.91069 2.93213 2.93714 2.95874 2.97982 2.98759 3.00323 3.02886 3.06237 3.07719 3.08582 3.09548 3.09648 3.12039 3.12563 3.14239 3.15298 3.20584 3.22565 3.23022 3.30611 3.33214 3.34966 3.37391 3.39212 3.39593 3.43183 3.52976 3.53701 3.57639 3.62925 3.68847 3.76984 3.77302 3.78730 3.79396 3.81205 3.82964 3.83690 3.94225 3.98705 4.01474 4.02206 4.04326 4.10534 4.15744 4.18046 4.19683 4.28016 4.31114 4.34529 4.76087 4.83160 5.04047 5.07715 5.08875 5.10292 5.11158 5.21106 5.32484 5.36388 5.48424 5.62371 5.69482 5.90565 7.20675 7.96613 13.96353 14.00834 14.05296 17.38081 17.39635 17.49600 23.59178 23.79938 23.84866 23.90327 23.92607 23.94499 23.95516 23.96343 24.03693 24.08082 24.17517 35.57538 49.89616 49.91116 49.95329 50.00796 163.32417 189.15968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.172397 -0.133087 0.107758 -0.197399 -0.064536 -0.273974 -0.502018 -0.189887 1.113149 -0.122512 -0.553719 -0.490963 -0.257568 -0.279398 -0.122747 -0.392805 -0.013122 -0.284261 0.181341 0.153464 0.152447 0.147561 0.147699 0.146180 0.164091 0.142319 0.172664 0.130737 0.137149 0.281747 0.351052 0.160200 0.172366 0.188470 0.00000 -5.0455 1.0194 0.9958 5.2429 -121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538 -3.1356 2.5628 0.5727 2.3101 7.7681 -3.6538 -122.3385 22.2234 -4.7417 -10.0591 -31.0396 26.0867 11.8137 -27.0942 15.2564 -4.3922 -5564.7242 -2043.2217 -651.8134 58.0507 118.1007 2.9959 -30.9723 8.1217 -12.5198 -1216.1948 -1024.6084 -500.2837 -46.3553 51.7514 -27.4002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction isocarbophos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4017151 RMSD=2.229e-10 Dipole=1.963203,0.3849041,-0.5024873 Quadrupole=-1.3490332,0.520946,0.8280872,-2.9691655,5.5414828,2.7193444 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.7369618379 0.3187079495 1.1889840332 0 -2.2894710137 -0.6787276995 0.3604827534 0 2.8511420796 -0.1095307626 -0.7019931555 0 -1.1720873315 0.2218656493 -0.4800131746 0 -2.6770489835 -1.6618770478 -0.8508932554 0 1.1629331291 -1.3752971525 0.0750828795 0 -1.4125175846 -1.6441302126 1.363357653 0 3.6475723822 -1.3046854386 -0.9945455812 0 0.9978646073 1.028468647 0.1657972632 0 -0.3897447732 1.2192656612 0.0586431552 0 1.6395713137 -0.2803086465 -0.1510214165 0 4.6188247771 -0.8886117538 -2.0851812756 0 4.3273562467 -1.7792634309 0.2823451003 0 1.7925309501 2.0991394056 0.5993239415 0 -0.9615495987 2.4478482421 0.3842040387 0 1.2216920457 3.3153787485 0.9516036054 0 -0.1583289894 3.4864560139 0.8429121992 0 -3.3536679561 -1.1536638476 -2.016895323 0 2.9603844776 -2.0709520633 -1.3591988366 0 4.081620051 -0.5296675715 -2.9651175484 0 5.2775876697 -0.0915248464 -1.7309067918 0 5.2349628774 -1.7424332898 -2.3779370351 0 4.9792101285 -0.9964890185 0.6797911127 0 4.9369368572 -2.6619022645 0.0719767779 0 3.5872230156 -2.0467206568 1.0375910333 0 2.8637290137 1.9580342098 0.6610884295 0 -2.0307810715 2.5664501822 0.2748549872 0 1.8488602166 4.1270593564 1.3002731637 0 -0.6126551748 4.4353200124 1.1040876335 0 -1.5927841068 -1.5434625699 2.3500784196 0 -0.4444730466 -1.8109404027 1.0933281583 0 -3.5905289591 -2.022803031 -2.6276762015 0 -2.6967999554 -0.4761433543 -2.5674461786 0 -4.2725276869 -0.636944659 -1.728743965 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.737,.3187,1.189;-2.2895,-.6787,.3605;2.8511,-.1095,-.702;-1.1721,.2219,-.48;-2.677,-1.6619,-.8509;1.1629,-1.3753,.0751;-1.4125,-1.6441,1.3634;3.6476,-1.3047,-.9945;.9979,1.0285,.1658;-.3897,1.2193,.0586;1.6396,-.2803,-.151;4.6188,-.8886,-2.0852;4.3274,-1.7793,.2823;1.7925,2.0991,.5993;-.9616,2.4478,.3842;1.2217,3.3154,.9516;-.1583,3.4865,.8429;-3.3537,-1.1537,-2.0169;2.9604,-2.071,-1.3592;4.0816,-.5297,-2.9651;5.2776,-.0915,-1.7309;5.235,-1.7424,-2.3779;4.9792,-.9965,.6798;4.9369,-2.6619,.072;3.5872,-2.0467,1.0376;2.8637,1.958,.6611;-2.0308,2.5665,.2749;1.8489,4.1271,1.3003;-.6127,4.4353,1.1041;-1.5928,-1.5435,2.3501;-.4445,-1.8109,1.0933;-3.5905,-2.0228,-2.6277;-2.6968,-.4761,-2.5674;-4.2725,-.6369,-1.7287; 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 isocarbophos CONF42 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 526 A 508 A 508 804 526 76 76 1679.5723763140 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0366279394 0.000000 1.943328 0.000000 6.867481 5.280032 0.000000 3.061619 1.663144 4.042954 0.000000 3.034342 1.607554 5.743940 2.439457 0.000000 5.302773 3.533519 2.248569 2.882947 3.960432 0.000000 3.047324 1.645238 4.979906 2.633963 2.549953 2.892208 0.000000 7.869851 6.121798 1.465702 5.081754 6.336328 2.706016 5.592803 0.000000 4.895840 3.709312 2.341525 2.403408 4.666541 2.411134 3.793004 3.716309 0.000000 3.645893 2.702304 3.584357 1.377323 3.789459 3.023712 3.308683 4.876419 1.404758 0.000000 5.573288 3.982179 1.341879 2.875037 4.586040 1.215445 3.669959 2.406855 1.491663 2.531957 0.000000 9.055217 7.331431 2.375895 6.111005 7.439837 4.104484 6.988585 1.518530 4.674768 5.841652 3.603742 0.000000 8.381927 6.708181 2.436419 5.901660 7.096457 3.196830 5.842345 1.522426 4.356886 5.593949 3.107871 2.546251 0.000000 5.838915 4.943312 2.773501 3.671251 6.018764 3.569724 4.986798 4.191375 1.402061 2.414299 2.499638 4.911330 4.644117 0.000000 3.589404 3.396971 4.717693 2.397122 4.621498 4.384681 4.231596 6.101349 2.429330 1.393688 3.807248 6.954884 6.771364 2.784391 0.000000 5.798675 5.350755 4.137571 4.165277 6.574363 4.772230 5.630749 5.569325 2.428487 2.790662 3.784095 6.199686 6.004035 1.388955 2.416836 0.000000 4.791764 4.703537 4.937081 3.665431 5.976476 5.096267 5.307237 6.388754 2.799459 2.410142 4.290555 7.108878 6.939986 2.406208 1.390785 1.394826 0.000000 3.548585 2.647642 6.427974 3.002230 1.440713 4.982487 3.928706 7.077102 5.334949 4.327065 5.401544 7.977190 8.042140 6.626364 4.945543 7.051117 6.318180 0.000000 7.553685 5.697067 2.071479 4.807006 5.675066 2.402484 5.168826 1.091954 3.972846 4.905015 2.531925 2.162268 2.156006 4.752826 6.232221 6.113544 6.742437 6.414144 0.000000 8.894185 7.188368 2.610043 5.860204 7.171572 4.298446 7.082604 2.161528 4.662613 5.674064 3.734290 1.091658 3.488250 4.985559 6.746637 6.189045 6.971908 7.521436 2.492329 0.000000 9.484522 7.872680 2.635645 6.577329 8.155776 4.673334 7.532766 2.161235 4.813305 6.085994 3.970748 1.093081 2.793669 4.730180 7.060378 5.937436 6.998263 8.701063 3.070135 1.773579 0.000000 9.872521 8.077594 3.340323 6.964975 8.058429 4.767968 7.628627 2.150629 5.665817 6.807784 4.474796 1.092860 2.811086 5.955846 7.973998 7.264547 8.173295 8.616355 2.513853 1.773635 1.773686 0.000000 8.829534 7.282627 2.687880 6.377146 7.836073 3.882414 6.460719 2.161399 4.496193 5.841324 3.515160 2.790446 1.093441 4.443457 6.873388 5.725821 6.820389 8.759776 3.063920 3.782717 2.592191 3.157775 0.000000 9.239495 7.499146 3.385878 6.777978 7.734631 3.987288 6.558894 2.154523 5.398512 6.590689 4.073615 2.810531 1.093112 5.730000 7.810197 7.092579 8.022368 8.681722 2.510826 3.808140 3.158049 2.633690 1.773366 0.000000 7.698172 6.071689 2.705674 5.486405 6.554051 2.693402 5.026491 2.164218 4.113586 5.238442 2.885543 3.486707 1.090746 4.538849 6.428017 5.861334 6.684542 7.635667 2.477522 4.309009 3.787440 3.804401 1.780066 1.769912 0.000000 6.821670 5.796408 2.476484 4.539186 6.788967 3.787771 5.635162 3.741774 2.142628 3.390252 2.677361 4.327326 4.031507 1.082216 3.866438 2.150132 3.391455 7.450523 4.508174 4.563035 3.968507 5.343396 3.633843 5.097946 4.086962 0.000000 2.966316 3.256598 5.652281 2.608497 4.423090 5.077114 4.392730 6.988617 3.398525 2.134163 4.664428 7.856493 7.701376 3.865407 1.081332 3.405505 2.162216 4.565238 7.006238 7.579236 8.031199 8.854085 7.873912 8.713548 7.309246 4.947280 0.000000 6.761459 6.411285 4.791903 5.248436 7.656576 5.678689 6.629268 6.164853 3.407711 3.874050 4.644884 6.655146 6.485659 2.146383 3.399608 1.083391 2.156006 8.121326 6.835468 6.698050 6.224201 7.710114 6.036128 7.558765 6.419226 2.478545 4.305647 0.000000 5.168655 5.433060 5.992953 4.536027 6.727517 6.162373 6.137322 7.449930 3.883400 3.389048 5.374475 8.116900 7.981229 3.390788 2.142429 2.154611 1.083959 6.963507 7.820868 7.952720 7.951382 9.191505 7.807274 9.068285 7.724005 4.291671 2.488249 2.488488 0.000000 3.068113 2.278515 5.578511 3.361962 3.381697 3.577410 1.008091 6.221323 4.254101 3.785584 4.277754 7.660577 6.275284 5.272006 4.493738 5.786652 5.443280 4.724734 5.896467 7.840788 8.121858 8.307337 6.802951 7.005563 5.367343 5.913855 4.624908 6.715789 6.185385 0.000000 3.922376 2.285385 4.120565 2.671540 2.964222 1.952015 1.018750 4.621726 3.317061 3.202455 2.869578 6.049016 4.840357 4.531771 4.348276 5.392155 5.311026 4.309167 4.204230 6.212742 6.608682 6.656603 5.500062 5.543182 4.038969 5.033508 4.727348 6.368834 6.248533 1.723248 0.000000 4.480068 3.525391 6.990278 3.936985 2.030190 5.506321 4.562398 7.454725 6.177953 5.288888 6.043513 8.305069 8.439220 7.508746 5.997473 8.029004 7.360497 1.088375 6.672767 7.823375 9.120171 8.833475 9.243002 8.967399 8.059459 8.265621 5.649668 9.101459 8.031261 5.385053 4.877338 0.000000 3.978001 2.963060 5.864638 2.677563 2.086362 4.763295 4.297068 6.588745 4.835806 3.885005 4.968056 7.343097 7.691437 6.067504 4.502561 6.489525 5.811762 1.092527 6.000584 6.790286 8.027365 8.034442 8.350835 8.367678 7.412958 6.875183 4.216590 7.537357 6.476596 5.151705 4.500659 1.787326 0.000000 3.116607 2.880821 7.216582 3.451031 2.089656 5.774356 4.330724 7.982037 5.842938 4.660072 6.129381 8.902052 8.905469 7.049184 4.994304 7.279531 6.367298 1.092855 7.382951 8.445822 9.565678 9.593536 9.566868 9.599859 8.450785 7.960614 4.393356 8.327189 6.866402 4.963828 4.898608 1.787122 1.792260 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8576,.2699,-.6449;2.2577,-.788,-.3321;-2.9337,-.0747,.3156;1.097,-.086,.6302;2.4254,-2.1299,.537;-1.2381,-1.1976,-.6438;1.4617,-1.3062,-1.6754;-3.8316,-1.2179,.1282;-.9187,1.0886,.0526;.4523,1.1004,.3586;-1.6734,-.1847,-.1319;-4.9092,-1.0658,1.1873;-4.3675,-1.2064,-1.2967;-1.5848,2.3131,-.098;1.1342,2.3074,.5021;-.9011,3.5168,.0163;.461,3.5102,.3167;2.9746,-2.0751,1.8678;-3.2447,-2.1226,.2996;-4.4699,-1.0503,2.1866;-5.4674,-.1379,1.0385;-5.6082,-1.9038,1.1275;-4.9142,-.2794,-1.49;-5.0511,-2.0468,-1.4426;-3.5532,-1.2988,-2.0165;-2.6455,2.3034,-.3125;2.1854,2.2813,.754;-1.428,4.4537,-.1193;1.0014,4.4441,.4196;1.7739,-.924,-2.5544;.4585,-1.4527,-1.5747;3.0778,-3.109,2.1915;2.2939,-1.5397,2.5338;3.9524,-1.5871,1.8562; 0.5161111 0.2249144 0.1789052 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= 508 RedAO= T EigKep= 1.41D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.63D-07 NBFU= 507 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= 520 520 520 520 520 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40171510414 -1524.40171510415 -0.000000000016 -1524.40171510 2 1.520190480974e+03 -6.951774284643e+03 2.227646340190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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 4.1372 299.68 0.0067 0.000 76 77 0.69982 -1524.24967555 2 Singlet-A 4.2832 289.47 0.0051 0.000 75 77 0.70120 3 Singlet-A 4.7206 262.65 0.0440 0.000 73 77 -0.10460 73 78 -0.20681 74 77 0.64684 4 Singlet-A 4.9820 248.87 0.0303 0.000 76 78 0.68900 5 Singlet-A 5.0468 245.67 0.0274 0.000 71 77 0.34832 72 77 0.36628 73 77 0.42313 74 78 0.10126 75 78 0.13880 6 Singlet-A 5.1103 242.62 0.0055 0.000 75 78 0.68432 7 Singlet-A 5.4087 229.23 0.0993 0.000 71 77 -0.35695 72 77 -0.23490 73 77 0.42405 74 77 0.15551 74 78 0.30587 8 Singlet-A 5.6690 218.70 0.0191 0.000 76 79 0.56508 76 80 0.23402 76 81 0.31844 9 Singlet-A 5.7468 215.74 0.0147 0.000 71 77 -0.44281 72 77 0.51918 73 78 0.11509 10 Singlet-A 5.8151 213.21 0.0392 0.000 75 79 0.56141 75 80 0.24136 75 81 0.32431 PT8312.500S 2024-09-24T19:57:00.000 -88.79959 -77.19081 -19.18101 -19.16536 -19.15320 -19.12966 -14.31844 -10.32487 -10.26274 -10.24886 -10.22675 -10.20942 -10.19960 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0.19306 0.19376 0.19571 0.19997 0.20128 0.20832 0.21055 0.21655 0.21772 0.21981 0.22079 0.23068 0.23313 0.23446 0.23631 0.24088 0.24274 0.24512 0.25047 0.25160 0.25770 0.26110 0.26473 0.26927 0.27336 0.27874 0.28366 0.28711 0.29212 0.29399 0.30038 0.30364 0.30837 0.31000 0.32051 0.32293 0.32556 0.33184 0.33509 0.33834 0.34469 0.34718 0.35650 0.36157 0.36625 0.37062 0.38061 0.38580 0.38917 0.39551 0.39834 0.40381 0.40941 0.41934 0.42485 0.43038 0.43858 0.44410 0.45398 0.46433 0.47236 0.47297 0.48754 0.49096 0.50044 0.51149 0.52424 0.52807 0.53284 0.54571 0.55112 0.55368 0.55555 0.55990 0.56927 0.57241 0.58435 0.59205 0.60332 0.60836 0.61734 0.62986 0.63360 0.64729 0.64975 0.65843 0.66472 0.66914 0.67160 0.67491 0.68484 0.68630 0.69329 0.70123 0.70404 0.70938 0.71227 0.72362 0.72990 0.73176 0.73815 0.75124 0.76548 0.77170 0.78143 0.79106 0.80294 0.80634 0.81328 0.82305 0.83309 0.83666 0.84406 0.85194 0.85543 0.86376 0.86815 0.88391 0.88750 0.90390 0.91021 0.92396 0.92633 0.93796 0.94382 0.94780 0.96366 0.98004 0.99078 0.99711 1.00577 1.01487 1.02292 1.03360 1.04528 1.05257 1.06697 1.08577 1.10568 1.12159 1.12816 1.13307 1.14127 1.15009 1.17102 1.18477 1.19644 1.20964 1.22190 1.24051 1.24347 1.26792 1.27701 1.28194 1.29898 1.30586 1.31218 1.33035 1.33561 1.35985 1.39634 1.40886 1.41913 1.43899 1.44257 1.44678 1.45166 1.45502 1.46788 1.48101 1.49974 1.50794 1.51924 1.52813 1.53882 1.54166 1.55144 1.56109 1.56271 1.56668 1.57349 1.58164 1.58183 1.58470 1.59467 1.62067 1.63432 1.64317 1.65487 1.67078 1.67169 1.68456 1.68616 1.69270 1.70550 1.72330 1.72913 1.73674 1.74425 1.76090 1.76422 1.77469 1.77923 1.79366 1.80820 1.81646 1.81879 1.82901 1.85299 1.85910 1.88268 1.89431 1.90648 1.91632 1.91980 1.92702 1.94131 1.94516 1.94683 1.97048 1.97473 1.98030 2.00270 2.00677 2.01489 2.03185 2.04189 2.05368 2.06978 2.07467 2.10523 2.11305 2.13691 2.15238 2.15486 2.18549 2.22700 2.25266 2.26074 2.27502 2.31031 2.32758 2.35215 2.37264 2.38542 2.40250 2.43597 2.45674 2.46415 2.46924 2.47537 2.48538 2.49580 2.49842 2.50975 2.51419 2.52745 2.54631 2.55052 2.56778 2.57693 2.58818 2.59488 2.62381 2.63535 2.65689 2.66776 2.68407 2.68866 2.69615 2.70095 2.71448 2.72313 2.72713 2.75637 2.75741 2.78106 2.79225 2.80162 2.81562 2.81867 2.83419 2.85599 2.86341 2.87726 2.88279 2.89303 2.91069 2.93213 2.93714 2.95874 2.97982 2.98759 3.00323 3.02886 3.06237 3.07719 3.08582 3.09548 3.09648 3.12039 3.12563 3.14239 3.15298 3.20584 3.22565 3.23022 3.30611 3.33214 3.34966 3.37391 3.39212 3.39593 3.43183 3.52976 3.53701 3.57639 3.62925 3.68847 3.76984 3.77302 3.78730 3.79396 3.81205 3.82964 3.83690 3.94225 3.98705 4.01474 4.02206 4.04326 4.10534 4.15744 4.18046 4.19683 4.28016 4.31114 4.34529 4.76087 4.83160 5.04047 5.07715 5.08875 5.10292 5.11158 5.21106 5.32484 5.36388 5.48424 5.62371 5.69482 5.90565 7.20675 7.96613 13.96353 14.00834 14.05296 17.38081 17.39635 17.49600 23.59178 23.79938 23.84866 23.90327 23.92607 23.94499 23.95516 23.96343 24.03693 24.08082 24.17517 35.57538 49.89616 49.91116 49.95329 50.00796 163.32417 189.15968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.172397 -0.133087 0.107758 -0.197399 -0.064536 -0.273974 -0.502018 -0.189887 1.113149 -0.122512 -0.553719 -0.490963 -0.257568 -0.279398 -0.122747 -0.392805 -0.013122 -0.284261 0.181341 0.153464 0.152447 0.147561 0.147699 0.146180 0.164091 0.142319 0.172664 0.130737 0.137149 0.281747 0.351052 0.160200 0.172366 0.188470 -0.00000 -5.0455 1.0194 0.9958 5.2429 -121.0244 -115.3260 -117.3160 2.3101 7.7681 -3.6538 -3.1356 2.5628 0.5727 2.3101 7.7681 -3.6538 -122.3385 22.2234 -4.7417 -10.0591 -31.0396 26.0867 11.8137 -27.0942 15.2564 -4.3922 -5564.7242 -2043.2217 -651.8134 58.0507 118.1007 2.9959 -30.9723 8.1217 -12.5198 -1216.1948 -1024.6084 -500.2837 -46.3553 51.7514 -27.4002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum isocarbophos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4017151 RMSD=2.019e-10 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.7369618379 0.3187079495 1.1889840332 0 -2.2894710137 -0.6787276995 0.3604827534 0 2.8511420796 -0.1095307626 -0.7019931555 0 -1.1720873315 0.2218656493 -0.4800131746 0 -2.6770489835 -1.6618770478 -0.8508932554 0 1.1629331291 -1.3752971525 0.0750828795 0 -1.4125175846 -1.6441302126 1.363357653 0 3.6475723822 -1.3046854386 -0.9945455812 0 0.9978646073 1.028468647 0.1657972632 0 -0.3897447732 1.2192656612 0.0586431552 0 1.6395713137 -0.2803086465 -0.1510214165 0 4.6188247771 -0.8886117538 -2.0851812756 0 4.3273562467 -1.7792634309 0.2823451003 0 1.7925309501 2.0991394056 0.5993239415 0 -0.9615495987 2.4478482421 0.3842040387 0 1.2216920457 3.3153787485 0.9516036054 0 -0.1583289894 3.4864560139 0.8429121992 0 -3.3536679561 -1.1536638476 -2.016895323 0 2.9603844776 -2.0709520633 -1.3591988366 0 4.081620051 -0.5296675715 -2.9651175484 0 5.2775876697 -0.0915248464 -1.7309067918 0 5.2349628774 -1.7424332898 -2.3779370351 0 4.9792101285 -0.9964890185 0.6797911127 0 4.9369368572 -2.6619022645 0.0719767779 0 3.5872230156 -2.0467206568 1.0375910333 0 2.8637290137 1.9580342098 0.6610884295 0 -2.0307810715 2.5664501822 0.2748549872 0 1.8488602166 4.1270593564 1.3002731637 0 -0.6126551748 4.4353200124 1.1040876335 0 -1.5927841068 -1.5434625699 2.3500784196 0 -0.4444730466 -1.8109404027 1.0933281583 0 -3.5905289591 -2.022803031 -2.6276762015 0 -2.6967999554 -0.4761433543 -2.5674461786 0 -4.2725276869 -0.636944659 -1.728743965 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.737,.3187,1.189;-2.2895,-.6787,.3605;2.8511,-.1095,-.702;-1.1721,.2219,-.48;-2.677,-1.6619,-.8509;1.1629,-1.3753,.0751;-1.4125,-1.6441,1.3634;3.6476,-1.3047,-.9945;.9979,1.0285,.1658;-.3897,1.2193,.0586;1.6396,-.2803,-.151;4.6188,-.8886,-2.0852;4.3274,-1.7793,.2823;1.7925,2.0991,.5993;-.9616,2.4478,.3842;1.2217,3.3154,.9516;-.1583,3.4865,.8429;-3.3537,-1.1537,-2.0169;2.9604,-2.071,-1.3592;4.0816,-.5297,-2.9651;5.2776,-.0915,-1.7309;5.235,-1.7424,-2.3779;4.9792,-.9965,.6798;4.9369,-2.6619,.072;3.5872,-2.0467,1.0376;2.8637,1.958,.6611;-2.0308,2.5665,.2749;1.8489,4.1271,1.3003;-.6127,4.4353,1.1041;-1.5928,-1.5435,2.3501;-.4445,-1.8109,1.0933;-3.5905,-2.0228,-2.6277;-2.6968,-.4761,-2.5674;-4.2725,-.6369,-1.7287; 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 isocarbophos CONF42 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 970 A 862 A 862 1248 970 76 76 1679.5723763140 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0366279394 0.000000 1.943328 0.000000 6.867481 5.280032 0.000000 3.061619 1.663144 4.042954 0.000000 3.034342 1.607554 5.743940 2.439457 0.000000 5.302773 3.533519 2.248569 2.882947 3.960432 0.000000 3.047324 1.645238 4.979906 2.633963 2.549953 2.892208 0.000000 7.869851 6.121798 1.465702 5.081754 6.336328 2.706016 5.592803 0.000000 4.895840 3.709312 2.341525 2.403408 4.666541 2.411134 3.793004 3.716309 0.000000 3.645893 2.702304 3.584357 1.377323 3.789459 3.023712 3.308683 4.876419 1.404758 0.000000 5.573288 3.982179 1.341879 2.875037 4.586040 1.215445 3.669959 2.406855 1.491663 2.531957 0.000000 9.055217 7.331431 2.375895 6.111005 7.439837 4.104484 6.988585 1.518530 4.674768 5.841652 3.603742 0.000000 8.381927 6.708181 2.436419 5.901660 7.096457 3.196830 5.842345 1.522426 4.356886 5.593949 3.107871 2.546251 0.000000 5.838915 4.943312 2.773501 3.671251 6.018764 3.569724 4.986798 4.191375 1.402061 2.414299 2.499638 4.911330 4.644117 0.000000 3.589404 3.396971 4.717693 2.397122 4.621498 4.384681 4.231596 6.101349 2.429330 1.393688 3.807248 6.954884 6.771364 2.784391 0.000000 5.798675 5.350755 4.137571 4.165277 6.574363 4.772230 5.630749 5.569325 2.428487 2.790662 3.784095 6.199686 6.004035 1.388955 2.416836 0.000000 4.791764 4.703537 4.937081 3.665431 5.976476 5.096267 5.307237 6.388754 2.799459 2.410142 4.290555 7.108878 6.939986 2.406208 1.390785 1.394826 0.000000 3.548585 2.647642 6.427974 3.002230 1.440713 4.982487 3.928706 7.077102 5.334949 4.327065 5.401544 7.977190 8.042140 6.626364 4.945543 7.051117 6.318180 0.000000 7.553685 5.697067 2.071479 4.807006 5.675066 2.402484 5.168826 1.091954 3.972846 4.905015 2.531925 2.162268 2.156006 4.752826 6.232221 6.113544 6.742437 6.414144 0.000000 8.894185 7.188368 2.610043 5.860204 7.171572 4.298446 7.082604 2.161528 4.662613 5.674064 3.734290 1.091658 3.488250 4.985559 6.746637 6.189045 6.971908 7.521436 2.492329 0.000000 9.484522 7.872680 2.635645 6.577329 8.155776 4.673334 7.532766 2.161235 4.813305 6.085994 3.970748 1.093081 2.793669 4.730180 7.060378 5.937436 6.998263 8.701063 3.070135 1.773579 0.000000 9.872521 8.077594 3.340323 6.964975 8.058429 4.767968 7.628627 2.150629 5.665817 6.807784 4.474796 1.092860 2.811086 5.955846 7.973998 7.264547 8.173295 8.616355 2.513853 1.773635 1.773686 0.000000 8.829534 7.282627 2.687880 6.377146 7.836073 3.882414 6.460719 2.161399 4.496193 5.841324 3.515160 2.790446 1.093441 4.443457 6.873388 5.725821 6.820389 8.759776 3.063920 3.782717 2.592191 3.157775 0.000000 9.239495 7.499146 3.385878 6.777978 7.734631 3.987288 6.558894 2.154523 5.398512 6.590689 4.073615 2.810531 1.093112 5.730000 7.810197 7.092579 8.022368 8.681722 2.510826 3.808140 3.158049 2.633690 1.773366 0.000000 7.698172 6.071689 2.705674 5.486405 6.554051 2.693402 5.026491 2.164218 4.113586 5.238442 2.885543 3.486707 1.090746 4.538849 6.428017 5.861334 6.684542 7.635667 2.477522 4.309009 3.787440 3.804401 1.780066 1.769912 0.000000 6.821670 5.796408 2.476484 4.539186 6.788967 3.787771 5.635162 3.741774 2.142628 3.390252 2.677361 4.327326 4.031507 1.082216 3.866438 2.150132 3.391455 7.450523 4.508174 4.563035 3.968507 5.343396 3.633843 5.097946 4.086962 0.000000 2.966316 3.256598 5.652281 2.608497 4.423090 5.077114 4.392730 6.988617 3.398525 2.134163 4.664428 7.856493 7.701376 3.865407 1.081332 3.405505 2.162216 4.565238 7.006238 7.579236 8.031199 8.854085 7.873912 8.713548 7.309246 4.947280 0.000000 6.761459 6.411285 4.791903 5.248436 7.656576 5.678689 6.629268 6.164853 3.407711 3.874050 4.644884 6.655146 6.485659 2.146383 3.399608 1.083391 2.156006 8.121326 6.835468 6.698050 6.224201 7.710114 6.036128 7.558765 6.419226 2.478545 4.305647 0.000000 5.168655 5.433060 5.992953 4.536027 6.727517 6.162373 6.137322 7.449930 3.883400 3.389048 5.374475 8.116900 7.981229 3.390788 2.142429 2.154611 1.083959 6.963507 7.820868 7.952720 7.951382 9.191505 7.807274 9.068285 7.724005 4.291671 2.488249 2.488488 0.000000 3.068113 2.278515 5.578511 3.361962 3.381697 3.577410 1.008091 6.221323 4.254101 3.785584 4.277754 7.660577 6.275284 5.272006 4.493738 5.786652 5.443280 4.724734 5.896467 7.840788 8.121858 8.307337 6.802951 7.005563 5.367343 5.913855 4.624908 6.715789 6.185385 0.000000 3.922376 2.285385 4.120565 2.671540 2.964222 1.952015 1.018750 4.621726 3.317061 3.202455 2.869578 6.049016 4.840357 4.531771 4.348276 5.392155 5.311026 4.309167 4.204230 6.212742 6.608682 6.656603 5.500062 5.543182 4.038969 5.033508 4.727348 6.368834 6.248533 1.723248 0.000000 4.480068 3.525391 6.990278 3.936985 2.030190 5.506321 4.562398 7.454725 6.177953 5.288888 6.043513 8.305069 8.439220 7.508746 5.997473 8.029004 7.360497 1.088375 6.672767 7.823375 9.120171 8.833475 9.243002 8.967399 8.059459 8.265621 5.649668 9.101459 8.031261 5.385053 4.877338 0.000000 3.978001 2.963060 5.864638 2.677563 2.086362 4.763295 4.297068 6.588745 4.835806 3.885005 4.968056 7.343097 7.691437 6.067504 4.502561 6.489525 5.811762 1.092527 6.000584 6.790286 8.027365 8.034442 8.350835 8.367678 7.412958 6.875183 4.216590 7.537357 6.476596 5.151705 4.500659 1.787326 0.000000 3.116607 2.880821 7.216582 3.451031 2.089656 5.774356 4.330724 7.982037 5.842938 4.660072 6.129381 8.902052 8.905469 7.049184 4.994304 7.279531 6.367298 1.092855 7.382951 8.445822 9.565678 9.593536 9.566868 9.599859 8.450785 7.960614 4.393356 8.327189 6.866402 4.963828 4.898608 1.787122 1.792260 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8576,.2699,-.6449;2.2577,-.788,-.3321;-2.9337,-.0747,.3156;1.097,-.086,.6302;2.4254,-2.1299,.537;-1.2381,-1.1976,-.6438;1.4617,-1.3062,-1.6754;-3.8316,-1.2179,.1282;-.9187,1.0886,.0526;.4523,1.1004,.3586;-1.6734,-.1847,-.1319;-4.9092,-1.0658,1.1873;-4.3675,-1.2064,-1.2967;-1.5848,2.3131,-.098;1.1342,2.3074,.5021;-.9011,3.5168,.0163;.461,3.5102,.3167;2.9746,-2.0751,1.8678;-3.2447,-2.1226,.2996;-4.4699,-1.0503,2.1866;-5.4674,-.1379,1.0385;-5.6082,-1.9038,1.1275;-4.9142,-.2794,-1.49;-5.0511,-2.0468,-1.4426;-3.5532,-1.2988,-2.0165;-2.6455,2.3034,-.3125;2.1854,2.2813,.754;-1.428,4.4537,-.1193;1.0014,4.4441,.4196;1.7739,-.924,-2.5544;.4585,-1.4527,-1.5747;3.0778,-3.109,2.1915;2.2939,-1.5397,2.5338;3.9524,-1.5871,1.8562; 0.5161111 0.2249144 0.1789052 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= 862 RedAO= T EigKep= 1.08D-06 NBF= 862 NBsUse= 860 1.00D-06 EigRej= 9.67D-07 NBFU= 860 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= 954 954 954 954 954 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40653132023 -1524.49070759906 -0.084176278833 -1524.48745549770 0.003252101366 -1524.49286186382 -0.005406366123 -1524.49293852769 -0.000076663869 -1524.49296578380 -0.000027256111 -1524.49296707166 -0.000001287860 -1524.49296722477 -0.000000153103 -1524.49296724775 -0.000000022987 -1524.49296724997 -0.000000002219 -1524.49296725056 -0.000000000590 -1524.49296725034 0.000000000217 -1524.49296725 12 1.519851363021e+03 -6.952132590547e+03 2.228252511901e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322722300 LenY= 11321780430 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. PT8245.799S 2024-09-24T20:15:37.000 -88.79660 -77.17647 -19.18014 -19.16378 -19.15249 -19.12742 -14.31473 -10.32097 -10.25987 -10.24681 -10.22462 -10.20697 -10.19747 -10.19513 -10.18925 -10.18709 -10.17684 -10.17546 -7.88407 -6.65399 -5.84755 -5.84130 -5.84122 -4.81742 -4.81576 -4.81419 -1.12120 -1.08478 -1.04323 -1.03368 -0.89635 -0.87598 -0.81747 -0.77896 -0.76607 -0.73051 -0.71130 -0.69755 -0.67586 -0.63996 -0.62775 -0.58568 -0.57270 -0.54987 -0.53372 -0.52752 -0.50817 -0.50215 -0.49225 -0.48514 -0.47365 -0.46825 -0.46044 -0.45350 -0.44874 -0.43999 -0.42685 -0.41551 -0.40716 -0.40650 -0.39413 -0.38317 -0.38180 -0.37504 -0.37049 -0.35347 -0.35062 -0.33747 -0.32225 -0.32191 -0.30074 -0.29661 -0.27687 -0.26151 -0.24105 -0.23638 -0.06139 -0.02877 -0.00761 0.00480 0.00570 0.01109 0.01743 0.02005 0.02215 0.02754 0.03614 0.03682 0.03910 0.04211 0.04730 0.04988 0.05341 0.05699 0.05992 0.06266 0.06379 0.07046 0.07362 0.07735 0.08242 0.08521 0.08749 0.09177 0.09856 0.10069 0.10357 0.10677 0.10983 0.11250 0.12015 0.12135 0.12560 0.12784 0.12983 0.13275 0.13796 0.14100 0.14376 0.14799 0.15238 0.15740 0.15892 0.16256 0.16501 0.17040 0.17424 0.17925 0.18465 0.18673 0.18966 0.19078 0.19457 0.19556 0.20096 0.20463 0.20596 0.21078 0.21240 0.21608 0.21867 0.22620 0.22719 0.22782 0.23127 0.23583 0.23799 0.24293 0.24503 0.24866 0.25302 0.25475 0.25820 0.26434 0.26720 0.26866 0.27444 0.27834 0.28112 0.28472 0.28708 0.29251 0.29682 0.29893 0.30172 0.30244 0.31209 0.31571 0.31995 0.32098 0.32583 0.32699 0.33077 0.33436 0.33794 0.34352 0.34803 0.35174 0.35385 0.36029 0.36293 0.36689 0.37113 0.37935 0.38153 0.38686 0.39262 0.39318 0.39613 0.39972 0.40468 0.40892 0.41850 0.42047 0.42579 0.43184 0.43308 0.43817 0.44130 0.44228 0.45065 0.45440 0.45732 0.46874 0.47262 0.47619 0.48451 0.48647 0.49138 0.49255 0.49883 0.50402 0.51124 0.51472 0.52510 0.52865 0.53152 0.53417 0.54047 0.54636 0.55095 0.55321 0.55886 0.56210 0.56701 0.56780 0.57036 0.58293 0.58377 0.58940 0.59412 0.59627 0.59725 0.60910 0.61092 0.61876 0.62291 0.62602 0.62949 0.63102 0.64425 0.64920 0.65274 0.65487 0.65925 0.66437 0.66483 0.66846 0.67681 0.68289 0.68611 0.69137 0.70203 0.70379 0.70676 0.71714 0.71987 0.72497 0.73434 0.74029 0.74477 0.74903 0.75421 0.75887 0.76460 0.76616 0.77528 0.78564 0.78958 0.80115 0.80317 0.81037 0.81265 0.82005 0.82549 0.82900 0.83665 0.84355 0.84931 0.86028 0.87068 0.87279 0.87612 0.88662 0.89342 0.89950 0.90770 0.91161 0.91538 0.92173 0.92981 0.93894 0.94589 0.95383 0.96182 0.96775 0.98065 0.98347 0.98988 0.99587 1.00015 1.00303 1.01092 1.01518 1.02607 1.02945 1.03702 1.04840 1.05571 1.05754 1.05864 1.07023 1.07573 1.07851 1.08113 1.08258 1.08839 1.09909 1.10420 1.10546 1.11333 1.11614 1.12186 1.12725 1.13269 1.13615 1.14112 1.14379 1.14531 1.15171 1.15807 1.16308 1.16739 1.17065 1.17317 1.17728 1.18546 1.18887 1.19565 1.20392 1.21020 1.21274 1.21633 1.21990 1.23104 1.23637 1.24507 1.24741 1.24988 1.25563 1.25916 1.26372 1.27213 1.27664 1.27890 1.28842 1.29288 1.29899 1.30593 1.30982 1.31616 1.32163 1.32943 1.33044 1.33471 1.34377 1.35090 1.35700 1.36090 1.36620 1.37018 1.37787 1.38862 1.39338 1.39666 1.40790 1.40988 1.41647 1.42179 1.42570 1.43189 1.43745 1.44590 1.45325 1.45869 1.46004 1.46709 1.47135 1.48032 1.48084 1.49492 1.49706 1.50510 1.51187 1.52271 1.52667 1.53496 1.54604 1.55179 1.56087 1.56535 1.57192 1.57447 1.60654 1.61368 1.61665 1.63358 1.63928 1.64296 1.65094 1.66353 1.67564 1.68820 1.70149 1.71672 1.71895 1.72538 1.73204 1.74266 1.74894 1.75292 1.77005 1.77861 1.79354 1.80266 1.81958 1.83083 1.83251 1.85591 1.86698 1.87783 1.87930 1.89175 1.90681 1.91652 1.92914 1.93434 1.94382 1.95558 1.95658 1.96330 1.96824 1.98575 2.00156 2.01193 2.02161 2.02905 2.04193 2.04959 2.05129 2.06165 2.06915 2.07334 2.07935 2.08633 2.09003 2.09688 2.11631 2.12797 2.13225 2.14306 2.14797 2.15016 2.16930 2.17561 2.20008 2.20648 2.22942 2.24086 2.26359 2.26944 2.29060 2.29877 2.30493 2.31638 2.33127 2.33846 2.36273 2.38113 2.38877 2.39972 2.40354 2.43329 2.44187 2.44521 2.44930 2.46815 2.49397 2.51072 2.52584 2.53813 2.56463 2.58993 2.60072 2.64086 2.65319 2.66910 2.68784 2.70955 2.72063 2.73819 2.75339 2.75832 2.76858 2.78376 2.79649 2.80076 2.80409 2.80825 2.81844 2.82364 2.84415 2.85924 2.86617 2.86819 2.87980 2.88589 2.89196 2.89417 2.91108 2.91763 2.92637 2.93176 2.93947 2.94714 2.96732 2.97062 2.99878 3.00473 3.01163 3.01759 3.02316 3.04204 3.05644 3.06338 3.06757 3.08001 3.08599 3.10344 3.11155 3.12260 3.13001 3.14346 3.16311 3.17517 3.18529 3.19472 3.20667 3.22214 3.23554 3.24638 3.24878 3.25292 3.27306 3.29190 3.29817 3.30336 3.31175 3.32168 3.32784 3.33224 3.34026 3.34460 3.35291 3.36916 3.37758 3.39027 3.40993 3.41943 3.44093 3.44131 3.45507 3.46580 3.47049 3.48889 3.51998 3.53291 3.53674 3.54667 3.54811 3.55504 3.57978 3.59267 3.60209 3.61112 3.62170 3.63386 3.64745 3.65561 3.65842 3.67371 3.67531 3.68453 3.70145 3.72530 3.73054 3.73930 3.75795 3.77112 3.77786 3.78796 3.79386 3.80201 3.81013 3.82676 3.84038 3.85033 3.86020 3.87098 3.88214 3.89196 3.90984 3.91667 3.94578 3.97264 3.99249 4.00259 4.02692 4.03245 4.06970 4.07949 4.09457 4.12190 4.14117 4.14899 4.15643 4.17061 4.19302 4.21009 4.21246 4.22587 4.24152 4.25289 4.26941 4.27691 4.27920 4.28802 4.29444 4.30181 4.31105 4.32334 4.32679 4.33187 4.33563 4.33913 4.34645 4.35903 4.36995 4.38825 4.39772 4.41278 4.41958 4.43538 4.43924 4.45682 4.46099 4.47628 4.48356 4.49956 4.50860 4.51404 4.52533 4.52807 4.53370 4.54191 4.55048 4.56467 4.57373 4.58115 4.59014 4.63137 4.64677 4.65363 4.66707 4.68748 4.71840 4.72226 4.73166 4.73778 4.75399 4.76943 4.77192 4.79125 4.82035 4.84222 4.86481 4.89922 4.91659 4.93834 4.96378 5.00702 5.04473 5.07462 5.09324 5.13045 5.15360 5.15909 5.18674 5.20018 5.23004 5.24723 5.25766 5.29101 5.29943 5.32803 5.34497 5.37256 5.41747 5.43944 5.44537 5.46550 5.48424 5.49336 5.51147 5.57064 5.59064 5.59974 5.62413 5.63136 5.64040 5.66759 5.67994 5.69213 5.71797 5.75999 5.76601 5.78099 5.78368 5.78800 5.81628 5.83298 5.83562 5.84989 5.85930 5.91902 5.92998 5.96535 5.98530 6.00990 6.03086 6.11028 6.15779 6.16746 6.28645 6.29571 6.33811 6.34784 6.40243 6.43535 6.53574 6.63502 6.77830 7.01010 7.07962 7.08903 7.12863 7.15089 7.16056 7.16608 7.23102 7.23860 7.27575 7.27901 7.28102 7.29050 7.30189 7.33291 7.34414 7.36206 7.38759 7.41787 7.42590 7.44399 7.48781 7.49369 7.51621 7.52649 7.58374 7.60033 7.64971 7.66708 7.69688 7.71181 7.77558 7.85230 7.88667 7.92217 7.93490 7.93675 7.94675 7.96356 7.97731 7.98115 8.02901 8.08621 8.11006 8.11211 8.14459 8.15940 8.18590 8.22726 8.28091 8.33173 8.35365 8.39013 8.47142 8.48256 8.52037 8.57008 8.80388 9.37512 10.28944 10.32473 10.57719 10.73102 10.95294 14.31382 14.34953 14.38813 14.40127 14.42626 14.43045 14.45518 14.46874 14.47722 14.49149 14.51495 14.54793 14.58334 14.62743 14.68958 14.70124 14.77636 14.81501 14.91327 14.96426 15.05860 15.08789 15.23816 17.53225 17.54681 17.81027 24.03538 24.23018 24.27440 24.40369 24.52494 24.93528 24.97345 25.11668 25.35218 25.40221 25.77994 35.74062 50.14405 50.24109 50.25365 50.49150 164.22792 189.34529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N 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 -0.727193 1.341657 -0.469469 -0.615754 -0.493107 -0.684013 -0.808745 0.148028 0.762641 -0.188384 0.498887 -0.383170 -0.406905 -0.349291 0.189665 -0.434497 -0.043797 -0.121975 0.171049 0.140291 0.156669 0.155019 0.161482 0.158114 0.167518 0.147850 0.178397 0.137246 0.136992 0.222373 0.357849 0.144599 0.173337 0.176634 -0.00000 -4.9739 0.8198 1.0318 5.1455 -120.7421 -114.7221 -116.8914 1.8886 7.3724 -3.4808 -3.2902 2.7298 0.5604 1.8886 7.3724 -3.4808 -118.5644 17.4821 -5.1670 -7.7448 -31.2230 25.2501 11.6402 -26.5733 14.3580 -3.9198 -5551.7466 -2044.8023 -653.2892 50.5781 111.6288 -2.3501 -29.4092 6.0408 -10.8996 -1214.7570 -1024.4030 -499.4947 -43.8255 48.9433 -26.5814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point isocarbophos CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4929673 RMSD=5.995e-09 Dipole=1.9261525,0.3167989,-0.536409 Quadrupole=-1.4631121,0.661311,0.8018011,-2.5731111,5.364448,2.6157292 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.7369618379 0.3187079495 1.1889840332 0 -2.2894710137 -0.6787276995 0.3604827534 0 2.8511420796 -0.1095307626 -0.7019931555 0 -1.1720873315 0.2218656493 -0.4800131746 0 -2.6770489835 -1.6618770478 -0.8508932554 0 1.1629331291 -1.3752971525 0.0750828795 0 -1.4125175846 -1.6441302126 1.363357653 0 3.6475723822 -1.3046854386 -0.9945455812 0 0.9978646073 1.028468647 0.1657972632 0 -0.3897447732 1.2192656612 0.0586431552 0 1.6395713137 -0.2803086465 -0.1510214165 0 4.6188247771 -0.8886117538 -2.0851812756 0 4.3273562467 -1.7792634309 0.2823451003 0 1.7925309501 2.0991394056 0.5993239415 0 -0.9615495987 2.4478482421 0.3842040387 0 1.2216920457 3.3153787485 0.9516036054 0 -0.1583289894 3.4864560139 0.8429121992 0 -3.3536679561 -1.1536638476 -2.016895323 0 2.9603844776 -2.0709520633 -1.3591988366 0 4.081620051 -0.5296675715 -2.9651175484 0 5.2775876697 -0.0915248464 -1.7309067918 0 5.2349628774 -1.7424332898 -2.3779370351 0 4.9792101285 -0.9964890185 0.6797911127 0 4.9369368572 -2.6619022645 0.0719767779 0 3.5872230156 -2.0467206568 1.0375910333 0 2.8637290137 1.9580342098 0.6610884295 0 -2.0307810715 2.5664501822 0.2748549872 0 1.8488602166 4.1270593564 1.3002731637 0 -0.6126551748 4.4353200124 1.1040876335 0 -1.5927841068 -1.5434625699 2.3500784196 0 -0.4444730466 -1.8109404027 1.0933281583 0 -3.5905289591 -2.022803031 -2.6276762015 0 -2.6967999554 -0.4761433543 -2.5674461786 0 -4.2725276869 -0.636944659 -1.728743965