Gaussian 16 GINC-HAMILTON13 APULGAR Optimization Monocrotophos CONF15 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6707,.509,.0585;-.6722,-.4122,-.8211;-2.7839,.8344,-1.022;-2.4034,-.4672,1.0634;-1.0232,1.6343,.7534;3.3447,-1.3451,.5512;3.6801,.8614,.2955;.5469,-.8542,-.3314;1.547,.027,-.264;.5149,-2.2981,.0087;2.9147,-.2413,.228;-2.5591,1.8404,-2.0196;-3.2326,-1.5578,.6449;5.0325,.836,.7916;1.3426,1.0421,-.5843;-.2011,-2.4776,.8149;1.4845,-2.6695,.3171;.1759,-2.8753,-.8544;3.2757,1.7551,.0695;-2.2714,2.7888,-1.5666;-3.4982,1.9714,-2.5505;-1.791,1.5259,-2.7264;-4.2255,-1.1982,.3777;-3.3151,-2.233,1.4926;-2.8053,-2.1024,-.1974;5.0738,.6526,1.8667;5.4914,1.8006,.5949;5.6257,.0715,.2921; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245991/Gau-2912619.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245991/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Monocrotophos CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6185 1.5851 1.581 1.4725 1.3861 1.4345 1.4325 1.2279 1.344 1.4408 1.0067 1.3346 1.4837 1.478 1.0839 1.0931 1.0831 1.0922 1.0897 1.0867 1.0902 1.0893 1.0869 1.0902 1.0914 1.0861 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3487 106.254 114.8402 103.5679 118.2692 112.0686 122.15 120.5299 123.547 122.5069 119.2312 118.0397 117.7963 111.8601 130.3231 126.1831 117.5257 116.2844 110.0606 112.3137 109.8631 108.6682 107.02 108.7598 121.6597 125.0884 113.2519 111.2655 106.7899 111.0352 109.0504 109.5431 109.0803 110.3635 106.7986 112.2823 109.0967 109.43 108.7831 112.1893 108.5759 111.4536 108.1572 108.2599 108.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 173.9999 -78.4436 46.0434 -78.6557 171.6645 47.0106 -60.8562 44.3831 172.9604 -75.3792 106.0953 -53.774 -172.6734 68.5196 -80.4537 161.084 41.9282 -2.2145 177.8144 -176.689 3.3399 -69.7924 170.7275 51.7994 104.7447 -14.7354 -133.6635 179.8309 0.8167 -1.9641 179.0217 -63.36 175.4275 54.2367 118.3508 -2.8616 -124.0524 5.7174 -174.3126 -175.2575 4.7124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1118.2054415691 28 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= 400 RedAO= T EigKep= 3.40D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 21 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00197 0.00249 0.00773 0.01035 0.01280 0.01630 0.01953 0.02090 0.02419 0.02481 0.02718 0.03128 0.03555 0.05419 0.07381 0.07504 0.07728 0.07773 0.10222 0.10260 0.10704 0.10742 0.13437 0.13680 0.14514 0.15514 0.15749 0.15891 0.15913 0.15974 0.15992 0.16002 0.16003 0.16018 0.16043 0.16133 0.16271 0.16333 0.16716 0.21576 0.21933 0.22553 0.22901 0.23740 0.24020 0.25140 0.25478 0.26408 0.30081 0.32095 0.34447 0.34547 0.34595 0.34694 0.34815 0.34864 0.34910 0.35014 0.35112 0.35185 0.35223 0.35356 0.35846 0.36278 0.37925 0.39026 0.39885 0.41285 0.46042 0.46814 0.49778 0.53319 0.57036 0.59508 0.63450 0.85886 0.93227 -3.21129315e-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 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 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 3.06532 3.00542 3.00112 2.79980 2.66254 2.75167 2.75285 2.34472 2.55749 2.74879 1.90784 2.52654 2.80829 2.80006 2.04887 2.06937 2.05290 2.06937 2.06228 2.05595 2.06260 2.06100 2.05627 2.06133 2.06692 2.05877 2.06541 1.75632 1.86793 1.99905 1.80283 2.05776 1.95623 2.16503 2.11878 2.13722 2.12939 2.07964 2.07234 2.04079 1.95562 2.28618 2.19666 2.04715 2.03925 1.90937 1.94091 1.90907 1.91674 1.87549 1.91108 2.11686 2.17947 1.98681 1.92202 1.84486 1.91924 1.92191 1.93151 1.92253 1.91018 1.84572 1.92989 1.92590 1.92913 1.92141 1.93977 1.89448 1.93247 1.90339 1.89001 1.90328 3.03771 -1.36771 0.81204 -1.19342 -3.12226 0.99303 -0.94907 0.89572 3.12861 -1.47475 1.69976 -1.02510 -3.10057 1.10786 -1.30533 2.90334 0.82382 -0.01998 3.13082 -3.09601 0.05480 -1.08100 3.10900 1.02036 1.99528 -0.09790 -2.18654 -3.10312 0.05572 -0.00196 -3.12630 -1.04783 3.11511 1.00213 2.13265 0.01240 -2.10057 0.15885 -2.99234 -2.99993 0.13207 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00006 -0.00004 -0.00001 -0.00007 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00000 0.00002 -0.00000 0.00006 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00007 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00026 -0.00028 -0.00031 -0.00010 -0.00004 -0.00005 -0.00008 -0.00009 -0.00007 0.00045 0.00044 -0.00065 -0.00065 -0.00066 -0.00054 -0.00056 -0.00055 -0.00009 -0.00013 0.00016 0.00012 0.00013 0.00014 0.00015 -0.00011 -0.00011 -0.00009 0.00004 -0.00003 0.00006 -0.00001 0.00010 0.00009 0.00005 0.00008 0.00006 0.00003 -0.00021 -0.00017 -0.00014 -0.00010 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00007 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00011 0.00013 0.00011 -0.00012 -0.00012 -0.00014 0.00015 0.00016 0.00018 0.00007 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00017 0.00014 -0.00018 -0.00021 -0.00011 -0.00010 -0.00010 0.00024 0.00025 0.00025 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00036 -0.00033 -0.00034 -0.00032 -0.00001 -0.00007 -0.00001 -0.00001 -0.00008 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00008 -0.00006 -0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00006 0.00002 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00016 -0.00015 -0.00019 -0.00022 -0.00016 -0.00019 0.00007 0.00007 0.00011 0.00053 0.00047 -0.00067 -0.00067 -0.00067 -0.00056 -0.00056 -0.00056 0.00008 0.00001 -0.00003 -0.00009 0.00003 0.00004 0.00005 0.00013 0.00014 0.00016 0.00002 -0.00006 0.00009 0.00000 0.00011 0.00013 0.00008 0.00004 0.00006 0.00002 -0.00057 -0.00050 -0.00048 -0.00042 3.06532 3.00535 3.00112 2.79980 2.66246 2.75167 2.75286 2.34471 2.55747 2.74877 1.90784 2.52654 2.80829 2.80004 2.04887 2.06938 2.05290 2.06937 2.06228 2.05595 2.06260 2.06100 2.05627 2.06133 2.06692 2.05877 2.06541 1.75633 1.86787 1.99906 1.80285 2.05779 1.95624 2.16508 2.11881 2.13717 2.12941 2.07966 2.07231 2.04087 1.95556 2.28616 2.19666 2.04715 2.03925 1.90932 1.94097 1.90909 1.91671 1.87547 1.91108 2.11688 2.17946 1.98681 1.92200 1.84486 1.91926 1.92192 1.93151 1.92252 1.91015 1.84573 1.92991 1.92590 1.92914 1.92140 1.93978 1.89449 1.93250 1.90337 1.89001 1.90325 3.03756 -1.36786 0.81185 -1.19364 -3.12242 0.99283 -0.94900 0.89579 3.12872 -1.47423 1.70023 -1.02577 -3.10124 1.10719 -1.30589 2.90279 0.82326 -0.01991 3.13084 -3.09603 0.05471 -1.08098 3.10904 1.02042 1.99542 -0.09776 -2.18638 -3.10310 0.05566 -0.00187 -3.12629 -1.04772 3.11524 1.00222 2.13269 0.01246 -2.10056 0.15828 -2.99284 -3.00041 0.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001327 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540206e-08 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6221 1.5904 1.5881 1.4816 1.409 1.4561 1.4567 1.2408 1.3534 1.4546 1.0096 1.337 1.4861 1.4817 1.0842 1.0951 1.0863 1.0951 1.0913 1.088 1.0915 1.0906 1.0881 1.0908 1.0938 1.0895 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.6298 107.0244 114.5374 103.2946 117.901 112.0839 124.0471 121.3972 122.4535 122.0051 119.1546 118.7363 116.9289 112.0485 130.9886 125.8593 117.2933 116.8405 109.3986 111.2059 109.3818 109.8208 107.4575 109.497 121.2873 124.8744 113.8359 110.1236 105.7027 109.9643 110.1171 110.6671 110.153 109.445 105.7519 110.5746 110.3458 110.5309 110.0888 111.1405 108.5459 110.7226 109.056 108.2895 109.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 174.0482 -78.3642 46.5265 -68.3781 -178.8924 56.8963 -54.3778 51.321 179.2563 -84.4971 97.3892 -58.7341 -177.6494 63.4759 -74.7898 166.3494 47.2012 -1.145 179.383 -177.388 3.1399 -61.9368 178.1326 58.4626 114.3214 -5.6092 -125.2792 -177.7959 3.1927 -0.1123 -179.1236 -60.0363 178.4824 57.4179 122.1918 0.7105 -120.354 9.1014 -171.4486 -171.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0251884891 PCM SMD-Coulomb. 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23.92069 23.95134 23.99000 24.23507 35.61541 49.88715 49.89740 49.90908 49.94566 50.05025 163.41601 1-A. 3.0485 -2.2941 -3.2687 5.0240 -78.1243 -78.9648 -97.0629 19.5738 -9.6249 6.0857 6.5930 5.7525 -12.3456 19.5738 -9.6249 6.0857 30.8685 -12.8938 -10.2494 36.5842 -68.0657 10.4300 2.4477 3.1214 -10.7439 16.5524 -3561.0782 -899.4963 -396.9107 282.9901 -102.7648 49.7425 28.9935 -23.8542 14.6878 -718.0314 -720.3776 -223.7286 30.4085 -30.2496 -8.0915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 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2.261689 0.000000 2.678714 1.408955 3.840499 3.350309 3.189408 2.979765 3.642260 0.000000 3.385530 2.340714 4.533590 4.349831 3.374768 2.416079 2.376528 1.336988 0.000000 3.527804 2.401167 4.675507 3.554682 4.243337 3.049964 4.500309 1.486082 2.569512 0.000000 4.777268 3.757389 6.004822 5.569801 4.593599 1.240770 1.353364 2.510784 1.481727 3.180697 0.000000 2.657555 3.104708 1.456122 3.891238 3.276765 7.153259 6.739277 4.408492 4.791069 5.490729 6.249238 0.000000 2.669672 3.128640 3.001977 1.456743 3.916290 6.604366 7.426409 3.932756 5.150924 3.730723 6.347074 4.400296 0.000000 6.933884 6.096741 8.142479 7.805011 6.389933 2.774168 1.454599 4.942602 3.757279 5.570321 2.456450 8.187548 8.717744 0.000000 3.265763 2.490262 4.220216 4.533207 3.023895 3.332873 2.536783 2.071823 1.084213 3.498270 2.195846 4.209736 5.465024 3.990120 0.000000 3.307641 2.661414 4.538592 2.882046 4.044698 3.824454 5.193123 2.118636 3.260549 1.095064 3.935000 5.590962 3.032553 6.258012 4.089583 0.000000 4.460028 3.342701 5.694222 4.492303 4.954279 2.297683 4.153411 2.134600 2.756009 1.086348 2.814713 6.444019 4.725090 4.999005 3.818152 1.784957 0.000000 3.934016 2.641288 4.770536 3.927405 4.911094 3.729474 5.238189 2.118426 3.251571 1.095066 3.918254 5.529635 3.728705 6.301842 4.090493 1.765738 1.781407 0.000000 5.278392 4.624248 6.337685 6.413603 4.633613 3.157123 1.009587 3.818403 2.490194 4.925734 2.045026 6.234746 7.447063 2.132419 2.204932 5.558440 4.775185 5.654563 0.000000 2.919802 3.583492 2.098737 4.279576 3.010910 7.284046 6.556390 4.735630 4.869517 5.965451 6.263740 1.091313 5.063538 7.976915 4.114406 6.056213 6.841320 6.171868 5.921960 0.000000 3.526042 4.013540 2.039970 4.513426 4.229053 8.165191 7.803496 5.369005 5.833461 6.338573 7.295151 1.087964 4.790327 9.249472 5.275407 6.392401 7.334740 6.256551 7.295391 1.786437 0.000000 2.951767 2.792257 2.096887 4.279503 3.651268 6.590566 6.213376 3.981743 4.290095 5.104369 5.707298 1.091483 4.689034 7.644273 3.726280 5.409423 6.003512 5.045464 5.760312 1.795300 1.786968 0.000000 3.044686 3.686112 2.803530 2.090311 4.318219 7.533991 8.208626 4.724540 5.893692 4.683070 7.187347 4.144415 1.090636 9.553052 6.061104 4.080998 5.717411 4.568671 8.136647 4.876921 4.294486 4.575338 0.000000 3.521774 3.992927 4.025324 2.041265 4.576043 6.940829 7.944480 4.550422 5.774854 4.071479 6.825748 5.451202 1.088130 9.151673 6.203209 3.169955 4.933595 4.131663 8.047254 6.054520 5.833038 5.763649 1.788505 0.000000 2.868375 2.716886 3.209238 2.104477 4.236948 6.045139 7.041164 3.417682 4.720601 3.057282 5.877142 4.436900 1.090811 8.313636 5.141844 2.570018 4.079573 2.813881 7.145459 5.213841 4.871230 4.469168 1.792714 1.785852 0.000000 7.161548 6.434607 8.500535 7.850467 6.565123 2.835277 2.111822 5.205123 4.154306 5.640380 2.800427 8.707525 8.781725 1.093769 4.530958 6.194437 4.962269 6.469648 2.831603 8.497584 9.785996 8.250439 9.683037 9.093752 8.438620 0.000000 7.472474 6.747153 8.609217 8.459495 6.781143 3.828587 2.076260 5.717391 4.445395 6.498922 3.331030 8.519295 9.459742 1.089456 4.437870 7.166242 6.007992 7.232736 2.293174 8.188661 9.572360 7.999219 10.241398 9.941155 9.108475 1.778018 0.000000 7.479025 6.445886 8.625411 8.329797 7.112045 2.773064 2.106072 5.239040 4.141169 5.721045 2.771522 8.640719 9.105193 1.092969 4.484131 6.524987 5.059800 6.311794 2.878830 8.532349 9.673019 7.988380 9.949213 9.545756 8.583520 1.772350 1.777299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,-.3409,.4552;.7825,.1075,-.7383;2.9681,-.9929,-.3849;2.4382,.9849,1.0367;1.1532,-1.1615,1.5144;-3.4136,1.2443,-.3022;-3.7046,-.9466,.1779;-.5041,.642,-.5285;-1.5009,-.2311,-.3509;-.5084,2.1268,-.591;-2.9303,.1102,-.1617;2.7818,-2.2374,-1.1175;3.1344,1.948,.1942;-5.1325,-.81,.4196;-1.2417,-1.2836,-.3278;.1573,2.5253,.1818;-1.5106,2.5229,-.4539;-.1167,2.4508,-1.5609;-3.2718,-1.8471,.3227;2.4805,-3.0336,-.4347;3.7499,-2.4679,-1.5573;2.0356,-2.0998,-1.9021;4.111,1.5492,-.0825;3.2497,2.8432,.8021;2.5467,2.1733,-.6967;-5.3276,-.1424,1.2638;-5.5419,-1.7947,.6429;-5.6369,-.4053,-.4614; 1.1428128 0.2999040 0.2656177 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 3.23D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 1.19937633e+00 -9.02579862e-01 -1.28601360e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003402039 -0.004389211 -0.002102559 -0.008564280 0.003008715 -0.005425529 -0.003700202 -0.002945993 0.004454307 0.002616792 0.004618477 0.005614824 0.003651838 0.007731455 0.003767474 0.006892255 -0.016423038 0.005041751 0.001688737 0.006613978 -0.001145305 0.010463502 -0.006526480 0.003280957 0.001019128 0.002434914 -0.001921884 -0.000038891 -0.003863228 0.001273586 -0.010215593 0.007094998 -0.004218674 0.000422026 0.008659533 -0.010042127 -0.007837788 -0.011297941 -0.002554432 0.007758918 0.001742379 0.001925179 -0.000941759 -0.000070616 0.000430499 -0.001919797 0.000957460 0.000952200 0.002552863 0.000998212 0.000370415 -0.001291915 0.000221729 -0.002182490 -0.001482362 0.002001240 -0.000590958 0.000253796 0.000711944 0.002250613 -0.001945349 -0.001003845 0.000087660 0.001611716 -0.002206134 -0.000138851 -0.000751005 0.002303579 -0.000455489 0.000712420 -0.000117583 0.002107722 0.002591206 0.000956001 -0.001310427 -0.000961580 -0.001440480 0.002311443 0.000897830 0.002762176 -0.000463106 -0.000080469 -0.002532242 -0.001316801 0.016423038 0.004389769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75772561056 -1047.75772785804 -0.000002247486 -1047.75772787256 -0.000000014524 -1047.75772788501 -0.000000012443 -1047.75772788612 -0.000000001109 -1047.75772788636 -0.000000000242 -1047.75772788629 0.000000000070 -1047.75772788631 -0.000000000023 -1047.75772788632 -0.000000000008 -1047.75772789 9 1.044466447335e+03 -4.686987428881e+03 1.484861955948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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) PT52026.800S 2024-05-16T20:00:02.000 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.604767 -0.212654 -0.271286 -0.256178 -0.361690 -0.514828 -0.253392 -0.251691 0.533323 -0.638863 -0.132032 -0.293572 -0.393889 -0.251515 0.170829 0.184146 0.191395 0.187292 0.316251 0.194064 0.185662 0.187380 0.190437 0.188483 0.194700 0.173070 0.160788 0.169004 -0.00000 -77.21303 -19.17552 -19.16936 -19.16933 -19.10521 -19.09370 -14.34285 -10.28213 -10.26388 -10.22967 -10.22837 -10.19593 -10.18176 -10.16836 -6.69292 -4.85562 -4.85509 -4.85332 -1.12191 -1.06401 -1.05225 -1.04235 -0.99050 -0.92593 -0.81139 -0.74280 -0.73368 -0.71104 -0.69800 -0.64390 -0.59281 -0.56562 -0.54087 -0.53329 -0.50781 -0.49330 -0.48150 -0.47274 -0.46550 -0.45593 -0.45454 -0.44983 -0.43863 -0.42896 -0.41947 -0.40382 -0.39358 -0.38918 -0.38689 -0.37045 -0.36945 -0.35543 -0.34977 -0.33165 -0.32275 -0.31251 -0.27529 -0.27077 -0.25997 -0.04348 -0.00199 0.01157 0.01720 0.01879 0.03052 0.03294 0.03838 0.04748 0.05207 0.05488 0.05646 0.06457 0.06576 0.07244 0.07572 0.07855 0.08543 0.08660 0.09176 0.09563 0.10030 0.10550 0.11053 0.11364 0.11901 0.12462 0.13256 0.13452 0.13762 0.13913 0.14598 0.14683 0.15411 0.16678 0.17205 0.17258 0.17587 0.18521 0.18636 0.19137 0.19515 0.19849 0.20568 0.20747 0.21062 0.22119 0.22277 0.22683 0.23069 0.23303 0.24081 0.24569 0.25003 0.25216 0.25724 0.26268 0.26715 0.27289 0.27579 0.27809 0.28545 0.29085 0.29546 0.29873 0.29960 0.30670 0.31543 0.32146 0.32517 0.32772 0.34001 0.34281 0.35310 0.35446 0.36790 0.37352 0.38169 0.39310 0.39375 0.39705 0.41285 0.41364 0.42267 0.42952 0.44175 0.45232 0.46126 0.47450 0.48339 0.48958 0.51445 0.51545 0.52218 0.54569 0.55214 0.55373 0.56561 0.56649 0.58539 0.59544 0.61174 0.61562 0.62622 0.63756 0.64651 0.65420 0.65676 0.66855 0.67414 0.67821 0.68461 0.69040 0.69237 0.71087 0.71437 0.72168 0.72223 0.73709 0.74927 0.77426 0.78334 0.78960 0.83690 0.84965 0.85424 0.85577 0.88299 0.90277 0.92870 0.93562 0.94824 0.95282 0.97058 0.98781 0.99168 1.00808 1.02545 1.03460 1.04586 1.04620 1.06314 1.08142 1.09169 1.10228 1.12149 1.13988 1.16098 1.16638 1.17808 1.18284 1.19808 1.20575 1.21397 1.22982 1.23638 1.25622 1.26730 1.27867 1.28540 1.31272 1.34720 1.37264 1.39810 1.40711 1.41960 1.44387 1.45542 1.46066 1.47368 1.48418 1.49238 1.50619 1.52136 1.54040 1.55186 1.55963 1.56550 1.56645 1.57360 1.58201 1.58573 1.61046 1.61414 1.61936 1.63876 1.65492 1.66764 1.68042 1.69276 1.69615 1.70411 1.71616 1.74221 1.74514 1.75011 1.75951 1.78027 1.78383 1.81595 1.82700 1.83719 1.84941 1.86991 1.88317 1.89820 1.91426 1.98074 1.98952 2.00420 2.00904 2.01832 2.03210 2.06533 2.07619 2.08453 2.12262 2.13444 2.14460 2.15119 2.17484 2.19306 2.23114 2.28593 2.32986 2.36664 2.39825 2.42794 2.43578 2.44939 2.46903 2.48219 2.49204 2.49756 2.50139 2.51038 2.52242 2.52955 2.53820 2.53872 2.55301 2.56210 2.57821 2.60182 2.61190 2.62172 2.63634 2.65522 2.66235 2.70564 2.71626 2.75657 2.75855 2.77326 2.78684 2.80813 2.82198 2.84850 2.84901 2.86602 2.87001 2.87785 2.89577 2.90940 2.95090 2.95945 2.97134 2.97501 2.98518 3.00336 3.01429 3.02290 3.05396 3.06732 3.08418 3.09240 3.09752 3.12977 3.13929 3.21241 3.26213 3.29393 3.34414 3.35179 3.38158 3.43124 3.44555 3.60003 3.61365 3.64080 3.65905 3.74243 3.78363 3.78508 3.80593 3.81044 3.81607 3.81833 3.87763 3.91101 3.92632 3.97211 4.01406 4.06283 4.14441 4.39061 4.85325 4.98506 4.99361 5.00064 5.02830 5.03228 5.06121 5.06756 5.09889 5.14296 5.20137 5.25901 5.26796 5.45134 5.46990 5.59071 5.78095 7.30886 13.95761 13.98842 14.10679 23.67803 23.85882 23.89952 23.90646 23.93520 23.98073 24.21933 35.59908 49.88267 49.88957 49.90460 49.94492 50.03492 163.40346 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.619941 -0.250725 -0.287831 -0.269535 -0.367481 -0.516240 -0.259590 -0.184572 0.490200 -0.648936 -0.131561 -0.291628 -0.382266 -0.249684 0.174080 0.185970 0.192187 0.191803 0.320697 0.196385 0.187480 0.192822 0.193379 0.191293 0.196377 0.172792 0.162676 0.171968 -0.00000 8.87004096e-01 -9.01532431e-01 -1.54467223e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2545 -2.2915 -3.9262 5.0743 -78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544 6.2474 7.0893 -13.3366 20.7645 -12.9456 6.2544 14.9406 -14.7616 -14.6543 37.6715 -66.9852 5.4642 0.9449 3.0076 -11.5877 14.1669 -3658.4382 -893.7883 -397.9033 308.1020 -136.8800 53.6105 27.5616 -27.9448 19.1172 -738.0514 -745.3501 -224.8450 29.4120 -41.6683 -8.2850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7577279 1.863E-9 9.691E-6 4.6324531,-0.0260666,-4.6063865,18.3577392,4.9873583,-6.5728784 C01 [X(C7H14N1O5P1)] -0.6940918 0.3805415 -1.8327504 -0.000000090 0.000014820 -0.000023974 0.000011281 -0.000012425 0.000005749 0.000015122 -0.000001296 -0.000004937 -0.000018956 0.000004062 0.000011101 -0.000001552 -0.000002629 -0.000014787 -0.000008710 0.000009390 0.000015933 -0.000000575 0.000006060 0.000021106 -0.000024164 0.000012383 -0.000011520 0.000003190 -0.000007325 0.000010893 0.000009443 0.000007731 0.000005309 0.000013712 -0.000009394 -0.000009263 -0.000004113 -0.000018938 0.000002133 0.000009748 -0.000001216 -0.000002541 -0.000020916 0.000007148 -0.000007004 -0.000002057 0.000000945 -0.000001021 0.000001069 0.000002564 0.000011941 0.000000686 0.000000224 0.000015482 0.000002766 -0.000004838 0.000012461 0.000004922 0.000002587 -0.000012721 -0.000000370 -0.000006151 -0.000017570 0.000002720 -0.000013051 -0.000018140 0.000004877 -0.000011338 -0.000012500 -0.000001951 -0.000001475 0.000000617 -0.000001809 0.000001609 0.000005610 0.000000011 -0.000001082 0.000006192 -0.000000702 0.000010341 0.000005871 0.000001862 0.000007676 0.000000414 0.000004554 0.000003619 0.000005165 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; Gaussian 16 GINC-HAMILTON13 APULGAR Optimization Monocrotophos CONF15 octanol EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; Optimization Monocrotophos CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CONF15/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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6221 1.5904 1.5881 1.4816 1.409 1.4561 1.4567 1.2408 1.3534 1.4546 1.0096 1.337 1.4861 1.4817 1.0842 1.0951 1.0863 1.0951 1.0913 1.088 1.0915 1.0906 1.0881 1.0908 1.0938 1.0895 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.6298 107.0244 114.5374 103.2946 117.901 112.0839 124.0471 121.3972 122.4535 122.0051 119.1546 118.7363 116.9289 112.0485 130.9886 125.8593 117.2933 116.8405 109.3986 111.2059 109.3818 109.8208 107.4575 109.497 121.2873 124.8744 113.8359 110.1236 105.7027 109.9643 110.1171 110.6671 110.153 109.445 105.7519 110.5746 110.3458 110.5309 110.0888 111.1405 108.5459 110.7226 109.056 108.2895 109.05 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 174.0482 -78.3642 46.5265 -68.3781 -178.8924 56.8963 -54.3778 51.321 179.2563 -84.4971 97.3892 -58.7341 -177.6494 63.4759 -74.7898 166.3494 47.2012 -1.145 179.383 -177.388 3.1399 -61.9368 178.1326 58.4626 114.3214 -5.6092 -125.2792 -177.7959 3.1927 -0.1123 -179.1236 -60.0363 178.4824 57.4179 122.1918 0.7105 -120.354 9.1014 -171.4486 -171.8832 7.5668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00090 0.00139 0.00250 0.00291 0.00336 0.00366 0.00402 0.00579 0.01603 0.01963 0.02133 0.02383 0.03246 0.05405 0.05513 0.05596 0.05936 0.06004 0.08364 0.08380 0.08383 0.08389 0.10945 0.11147 0.11789 0.12038 0.12112 0.12413 0.12825 0.12890 0.12973 0.13375 0.14057 0.14425 0.14549 0.15145 0.16078 0.16822 0.17602 0.18648 0.18850 0.18886 0.18952 0.19164 0.19788 0.20722 0.21146 0.23299 0.26816 0.28940 0.31251 0.31890 0.32905 0.32957 0.33048 0.33254 0.33456 0.33835 0.34070 0.34161 0.34368 0.34405 0.34602 0.35278 0.35447 0.35509 0.35900 0.36789 0.38497 0.39203 0.40890 0.44330 0.46354 0.46922 0.61169 0.63033 0.72444 Angle between quadratic step and forces= 74.72 degrees. 1 2 3 0.00176155 0.00000354 0.00000000 0.00000333 0.00000013 0.00000013 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 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 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 3.06532 3.00542 3.00112 2.79980 2.66254 2.75167 2.75285 2.34472 2.55749 2.74879 1.90784 2.52654 2.80829 2.80006 2.04887 2.06937 2.05290 2.06937 2.06228 2.05595 2.06260 2.06100 2.05627 2.06133 2.06692 2.05877 2.06541 1.75632 1.86793 1.99905 1.80283 2.05776 1.95623 2.16503 2.11878 2.13722 2.12939 2.07964 2.07234 2.04079 1.95562 2.28618 2.19666 2.04715 2.03925 1.90937 1.94091 1.90907 1.91674 1.87549 1.91108 2.11686 2.17947 1.98681 1.92202 1.84486 1.91924 1.92191 1.93151 1.92253 1.91018 1.84572 1.92989 1.92590 1.92913 1.92141 1.93977 1.89448 1.93247 1.90339 1.89001 1.90328 3.03771 -1.36771 0.81204 -1.19342 -3.12226 0.99303 -0.94907 0.89572 3.12861 -1.47475 1.69976 -1.02510 -3.10057 1.10786 -1.30533 2.90334 0.82382 -0.01998 3.13082 -3.09601 0.05480 -1.08100 3.10900 1.02036 1.99528 -0.09790 -2.18654 -3.10312 0.05572 -0.00196 -3.12630 -1.04783 3.11511 1.00213 2.13265 0.01240 -2.10057 0.15885 -2.99234 -2.99993 0.13207 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00002 -0.00007 -0.00005 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00007 0.00003 0.00001 -0.00002 0.00006 0.00006 -0.00006 -0.00005 0.00003 0.00009 0.00001 0.00010 -0.00003 -0.00007 0.00008 -0.00003 -0.00005 -0.00001 0.00005 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00010 0.00002 0.00015 0.00003 -0.00002 -0.00009 -0.00006 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00010 0.00002 0.00018 -0.00004 -0.00002 -0.00003 -0.00022 -0.00024 -0.00019 -0.00182 -0.00174 -0.00181 0.00053 0.00048 0.00050 0.00100 0.00100 -0.00350 -0.00350 -0.00349 -0.00155 -0.00153 -0.00156 0.00099 0.00077 -0.00137 -0.00159 0.00166 0.00176 0.00169 0.00401 0.00412 0.00404 0.00010 -0.00006 0.00011 -0.00005 -0.00013 -0.00005 -0.00013 -0.00014 -0.00006 -0.00014 -0.00119 -0.00096 -0.00103 -0.00080 0.00001 -0.00004 0.00004 -0.00002 -0.00007 -0.00005 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00007 0.00003 0.00001 -0.00002 0.00006 0.00006 -0.00006 -0.00005 0.00003 0.00009 0.00001 0.00010 -0.00003 -0.00007 0.00008 -0.00003 -0.00005 -0.00001 0.00005 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00010 0.00002 0.00015 0.00003 -0.00002 -0.00009 -0.00006 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00010 0.00002 0.00018 -0.00004 -0.00002 -0.00003 -0.00022 -0.00024 -0.00019 -0.00182 -0.00174 -0.00181 0.00053 0.00048 0.00050 0.00100 0.00100 -0.00350 -0.00350 -0.00349 -0.00155 -0.00153 -0.00156 0.00099 0.00077 -0.00137 -0.00159 0.00166 0.00176 0.00169 0.00401 0.00412 0.00404 0.00010 -0.00006 0.00011 -0.00005 -0.00013 -0.00005 -0.00013 -0.00014 -0.00006 -0.00014 -0.00119 -0.00096 -0.00103 -0.00080 3.06534 3.00538 3.00116 2.79979 2.66247 2.75162 2.75286 2.34471 2.55748 2.74875 1.90783 2.52655 2.80829 2.80007 2.04887 2.06938 2.05290 2.06938 2.06227 2.05596 2.06263 2.06101 2.05628 2.06132 2.06690 2.05878 2.06546 1.75630 1.86786 1.99908 1.80284 2.05774 1.95630 2.16509 2.11872 2.13717 2.12942 2.07973 2.07235 2.04089 1.95558 2.28612 2.19674 2.04712 2.03920 1.90935 1.94096 1.90910 1.91666 1.87547 1.91110 2.11685 2.17951 1.98679 1.92192 1.84488 1.91939 1.92194 1.93149 1.92245 1.91012 1.84576 1.92994 1.92589 1.92913 1.92140 1.93967 1.89450 1.93265 1.90334 1.88999 1.90325 3.03749 -1.36795 0.81185 -1.19524 -3.12400 0.99121 -0.94854 0.89620 3.12911 -1.47375 1.70076 -1.02860 -3.10407 1.10438 -1.30688 2.90182 0.82226 -0.01899 3.13159 -3.09738 0.05321 -1.07934 3.11076 1.02205 1.99929 -0.09378 -2.18250 -3.10302 0.05567 -0.00185 -3.12635 -1.04796 3.11505 1.00200 2.13251 0.01234 -2.10072 0.15766 -2.99330 -3.00096 0.13126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.008894 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.975801e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1109.9190820344 28 28 28 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 -0.0254683141 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.622100 0.000000 1.590401 2.472313 0.000000 1.588125 2.581047 2.492619 0.000000 1.481592 2.611979 2.632442 2.546862 0.000000 5.487813 4.369188 6.762933 6.008634 5.472014 0.000000 5.530322 4.699498 6.696572 6.496386 5.042876 2.261689 0.000000 2.678714 1.408955 3.840499 3.350309 3.189408 2.979765 3.642260 0.000000 3.385530 2.340714 4.533590 4.349831 3.374768 2.416079 2.376528 1.336988 0.000000 3.527804 2.401167 4.675507 3.554682 4.243337 3.049964 4.500309 1.486082 2.569512 0.000000 4.777268 3.757389 6.004822 5.569801 4.593599 1.240770 1.353364 2.510784 1.481727 3.180697 0.000000 2.657555 3.104708 1.456122 3.891238 3.276765 7.153259 6.739277 4.408492 4.791069 5.490729 6.249238 0.000000 2.669672 3.128640 3.001977 1.456743 3.916290 6.604366 7.426409 3.932756 5.150924 3.730723 6.347074 4.400296 0.000000 6.933884 6.096741 8.142479 7.805011 6.389933 2.774168 1.454599 4.942602 3.757279 5.570321 2.456450 8.187548 8.717744 0.000000 3.265763 2.490262 4.220216 4.533207 3.023895 3.332873 2.536783 2.071823 1.084213 3.498270 2.195846 4.209736 5.465024 3.990120 0.000000 3.307641 2.661414 4.538592 2.882046 4.044698 3.824454 5.193123 2.118636 3.260549 1.095064 3.935000 5.590962 3.032553 6.258012 4.089583 0.000000 4.460028 3.342701 5.694222 4.492303 4.954279 2.297683 4.153411 2.134600 2.756009 1.086348 2.814713 6.444019 4.725090 4.999005 3.818152 1.784957 0.000000 3.934016 2.641288 4.770536 3.927405 4.911094 3.729474 5.238189 2.118426 3.251571 1.095066 3.918254 5.529635 3.728705 6.301842 4.090493 1.765738 1.781407 0.000000 5.278392 4.624248 6.337685 6.413603 4.633613 3.157123 1.009587 3.818403 2.490194 4.925734 2.045026 6.234746 7.447063 2.132419 2.204932 5.558440 4.775185 5.654563 0.000000 2.919802 3.583492 2.098737 4.279576 3.010910 7.284046 6.556390 4.735630 4.869517 5.965451 6.263740 1.091313 5.063538 7.976915 4.114406 6.056213 6.841320 6.171868 5.921960 0.000000 3.526042 4.013540 2.039970 4.513426 4.229053 8.165191 7.803496 5.369005 5.833461 6.338573 7.295151 1.087964 4.790327 9.249472 5.275407 6.392401 7.334740 6.256551 7.295391 1.786437 0.000000 2.951767 2.792257 2.096887 4.279503 3.651268 6.590566 6.213376 3.981743 4.290095 5.104369 5.707298 1.091483 4.689034 7.644273 3.726280 5.409423 6.003512 5.045464 5.760312 1.795300 1.786968 0.000000 3.044686 3.686112 2.803530 2.090311 4.318219 7.533991 8.208626 4.724540 5.893692 4.683070 7.187347 4.144415 1.090636 9.553052 6.061104 4.080998 5.717411 4.568671 8.136647 4.876921 4.294486 4.575338 0.000000 3.521774 3.992927 4.025324 2.041265 4.576043 6.940829 7.944480 4.550422 5.774854 4.071479 6.825748 5.451202 1.088130 9.151673 6.203209 3.169955 4.933595 4.131663 8.047254 6.054520 5.833038 5.763649 1.788505 0.000000 2.868375 2.716886 3.209238 2.104477 4.236948 6.045139 7.041164 3.417682 4.720601 3.057282 5.877142 4.436900 1.090811 8.313636 5.141844 2.570018 4.079573 2.813881 7.145459 5.213841 4.871230 4.469168 1.792714 1.785852 0.000000 7.161548 6.434607 8.500535 7.850467 6.565123 2.835277 2.111822 5.205123 4.154306 5.640380 2.800427 8.707525 8.781725 1.093769 4.530958 6.194437 4.962269 6.469648 2.831603 8.497584 9.785996 8.250439 9.683037 9.093752 8.438620 0.000000 7.472474 6.747153 8.609217 8.459495 6.781143 3.828587 2.076260 5.717391 4.445395 6.498922 3.331030 8.519295 9.459742 1.089456 4.437870 7.166242 6.007992 7.232736 2.293174 8.188661 9.572360 7.999219 10.241398 9.941155 9.108475 1.778018 0.000000 7.479025 6.445886 8.625411 8.329797 7.112045 2.773064 2.106072 5.239040 4.141169 5.721045 2.771522 8.640719 9.105193 1.092969 4.484131 6.524987 5.059800 6.311794 2.878830 8.532349 9.673019 7.988380 9.949213 9.545756 8.583520 1.772350 1.777299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,-.3409,.4552;.7825,.1075,-.7383;2.9681,-.9929,-.3849;2.4382,.9849,1.0367;1.1532,-1.1615,1.5144;-3.4136,1.2443,-.3022;-3.7046,-.9466,.1779;-.5041,.642,-.5285;-1.5009,-.2311,-.3509;-.5084,2.1268,-.591;-2.9303,.1102,-.1617;2.7818,-2.2374,-1.1175;3.1344,1.948,.1942;-5.1325,-.81,.4196;-1.2417,-1.2836,-.3278;.1573,2.5253,.1818;-1.5106,2.5229,-.4539;-.1167,2.4508,-1.5609;-3.2718,-1.8471,.3227;2.4805,-3.0336,-.4347;3.7499,-2.4679,-1.5573;2.0356,-2.0998,-1.9021;4.111,1.5492,-.0825;3.2497,2.8432,.8021;2.5467,2.1733,-.6967;-5.3276,-.1424,1.2638;-5.5419,-1.7947,.6429;-5.6369,-.4053,-.4614; 1.1428128 0.2999040 0.2656177 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= 400 RedAO= T EigKep= 3.23D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75772788630 -1047.75772789 1 1.044466446220e+03 -4.686987428150e+03 1.484861956332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811965. 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= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.25D+02 6.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.84D+01 8.21D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.57D-01 4.83D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.65D-04 2.42D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.25D-06 8.90D-05. 67 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 2.01D-09 3.18D-06. 19 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.33D-12 2.54D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 5.92D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 509 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.948 19.333 179.258 -10.855 -7.601 132.799 200.972 21.534 191.737 -12.403 -10.700 146.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16182.300S 2024-05-16T20:11:43.000 -77.21303 -19.17552 -19.16936 -19.16933 -19.10521 -19.09370 -14.34285 -10.28213 -10.26388 -10.22967 -10.22837 -10.19593 -10.18176 -10.16836 -6.69292 -4.85562 -4.85509 -4.85332 -1.12191 -1.06401 -1.05225 -1.04235 -0.99050 -0.92593 -0.81139 -0.74280 -0.73368 -0.71104 -0.69800 -0.64390 -0.59281 -0.56562 -0.54087 -0.53329 -0.50781 -0.49330 -0.48150 -0.47274 -0.46550 -0.45593 -0.45454 -0.44983 -0.43863 -0.42896 -0.41947 -0.40382 -0.39358 -0.38918 -0.38689 -0.37045 -0.36945 -0.35543 -0.34977 -0.33165 -0.32275 -0.31251 -0.27529 -0.27077 -0.25997 -0.04348 -0.00199 0.01157 0.01720 0.01879 0.03052 0.03294 0.03838 0.04748 0.05207 0.05488 0.05646 0.06457 0.06576 0.07244 0.07572 0.07855 0.08543 0.08660 0.09176 0.09563 0.10030 0.10550 0.11053 0.11364 0.11901 0.12462 0.13256 0.13452 0.13762 0.13913 0.14598 0.14683 0.15411 0.16678 0.17205 0.17258 0.17587 0.18521 0.18636 0.19137 0.19515 0.19849 0.20568 0.20747 0.21062 0.22119 0.22277 0.22683 0.23069 0.23303 0.24081 0.24569 0.25003 0.25216 0.25724 0.26268 0.26715 0.27289 0.27579 0.27809 0.28545 0.29085 0.29546 0.29873 0.29960 0.30670 0.31543 0.32146 0.32517 0.32772 0.34001 0.34281 0.35310 0.35446 0.36790 0.37352 0.38169 0.39310 0.39375 0.39705 0.41285 0.41364 0.42267 0.42952 0.44175 0.45232 0.46126 0.47450 0.48339 0.48958 0.51445 0.51545 0.52218 0.54569 0.55214 0.55373 0.56561 0.56649 0.58539 0.59544 0.61174 0.61562 0.62622 0.63756 0.64651 0.65420 0.65676 0.66855 0.67414 0.67821 0.68461 0.69040 0.69237 0.71087 0.71437 0.72168 0.72223 0.73709 0.74927 0.77426 0.78334 0.78960 0.83690 0.84965 0.85424 0.85577 0.88299 0.90277 0.92870 0.93562 0.94824 0.95282 0.97058 0.98781 0.99168 1.00808 1.02545 1.03460 1.04586 1.04620 1.06314 1.08142 1.09169 1.10228 1.12149 1.13988 1.16098 1.16638 1.17808 1.18284 1.19808 1.20575 1.21397 1.22982 1.23638 1.25622 1.26730 1.27867 1.28540 1.31272 1.34720 1.37264 1.39810 1.40711 1.41960 1.44387 1.45542 1.46066 1.47368 1.48418 1.49238 1.50619 1.52136 1.54040 1.55186 1.55963 1.56550 1.56645 1.57360 1.58201 1.58573 1.61046 1.61414 1.61936 1.63876 1.65492 1.66764 1.68042 1.69276 1.69615 1.70411 1.71616 1.74221 1.74514 1.75011 1.75951 1.78027 1.78383 1.81595 1.82700 1.83719 1.84941 1.86991 1.88317 1.89820 1.91426 1.98074 1.98952 2.00420 2.00904 2.01832 2.03210 2.06533 2.07619 2.08453 2.12262 2.13444 2.14460 2.15119 2.17484 2.19306 2.23114 2.28593 2.32986 2.36664 2.39825 2.42794 2.43578 2.44939 2.46903 2.48219 2.49204 2.49756 2.50139 2.51038 2.52242 2.52955 2.53820 2.53872 2.55301 2.56210 2.57821 2.60182 2.61190 2.62172 2.63634 2.65522 2.66235 2.70564 2.71626 2.75657 2.75855 2.77326 2.78684 2.80813 2.82198 2.84850 2.84901 2.86602 2.87001 2.87785 2.89577 2.90940 2.95090 2.95945 2.97134 2.97501 2.98518 3.00336 3.01429 3.02290 3.05396 3.06732 3.08418 3.09240 3.09752 3.12977 3.13929 3.21241 3.26213 3.29393 3.34414 3.35179 3.38158 3.43124 3.44555 3.60003 3.61365 3.64080 3.65905 3.74243 3.78363 3.78508 3.80593 3.81044 3.81607 3.81833 3.87763 3.91101 3.92632 3.97211 4.01406 4.06283 4.14441 4.39061 4.85325 4.98506 4.99361 5.00064 5.02830 5.03228 5.06121 5.06756 5.09889 5.14296 5.20137 5.25901 5.26796 5.45134 5.46990 5.59071 5.78095 7.30886 13.95761 13.98842 14.10679 23.67803 23.85882 23.89952 23.90646 23.93520 23.98073 24.21933 35.59908 49.88267 49.88957 49.90460 49.94492 50.03492 163.40346 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.619941 -0.250726 -0.287831 -0.269535 -0.367481 -0.516240 -0.259590 -0.184572 0.490200 -0.648936 -0.131561 -0.291628 -0.382265 -0.249684 0.174080 0.185970 0.192187 0.191803 0.320697 0.196385 0.187480 0.192822 0.193379 0.191293 0.196377 0.172792 0.162676 0.171968 -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 P O O O O O N C C C C C C C 0.619941 -0.250726 -0.287831 -0.269535 -0.367481 -0.516240 0.061107 -0.184572 0.664280 -0.078976 -0.131561 0.285059 0.198783 0.257751 0.00000 8.87004152e-01 -9.01532037e-01 -1.54467223e+00 2.04947759e+02 1.93326629e+01 1.79258056e+02 -1.08545092e+01 -7.60115014e+00 1.32799234e+02 -14.0529 -0.0019 0.0019 0.0021 7.8756 13.6988 19.8308 47.8164 51.0049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5390 47.5891 50.5447 55.6622 68.7277 93.3931 100.1787 106.7609 115.5123 138.3498 149.4256 174.8401 206.6542 211.1748 241.3438 279.0043 303.8794 312.8917 369.2710 395.0937 424.8386 455.5860 466.0534 492.5072 510.6922 553.9304 697.2798 750.1228 763.4106 790.7301 821.2545 882.2596 890.0111 976.7292 1022.0050 1029.2805 1049.4347 1063.6612 1091.9386 1148.1356 1151.8758 1169.7357 1171.5040 1188.5724 1196.9347 1198.1710 1240.0484 1265.2320 1383.1291 1418.0869 1449.0357 1453.4232 1468.3080 1473.3329 1473.9852 1477.1208 1481.1401 1482.9575 1483.6785 1484.6368 1494.2079 1548.4507 1631.8010 1715.2981 3027.1591 3032.1354 3048.7571 3054.0597 3077.5612 3086.1822 3132.1200 3137.9462 3139.0310 3159.5101 3159.9737 3167.2981 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0.477321 1.099072 6 0.220018e+01 0.342457 0.788537 7 0.204854e+01 0.311445 0.717129 8 0.191972e+01 0.283237 0.652177 9 0.177094e+01 0.248205 0.571513 10 0.147037e+01 0.167427 0.385514 11 0.135721e+01 0.132648 0.305433 12 0.115079e+01 0.060994 0.140444 13 0.962383e+00 -0.016652 -0.038343 14 0.940085e+00 -0.026833 -0.061785 15 0.811955e+00 -0.090468 -0.208310 16 0.689460e+00 -0.161491 -0.371846 17 0.624456e+00 -0.204498 -0.470875 18 0.603321e+00 -0.219451 -0.505305 19 0.493267e+00 -0.306918 -0.706704 20 0.452738e+00 -0.344153 -0.792442 21 0.411775e+00 -0.385340 -0.887279 22 0.374698e+00 -0.426318 -0.981634 23 0.363121e+00 -0.439949 -1.013020 24 0.335919e+00 -0.473765 -1.090885 25 0.318757e+00 -0.496540 -1.143326 26 0.282237e+00 -0.549386 -1.265008 0.315890e+08 7.499535 17.268318 1 0.116852e+02 1.067638 2.458327 2 0.487358e+01 0.687848 1.583828 3 0.462013e+01 0.664654 1.530423 4 0.424525e+01 0.627903 1.445801 5 0.354274e+01 0.549339 1.264901 6 0.275627e+01 0.440322 1.013880 7 0.260868e+01 0.416421 0.958844 8 0.248376e+01 0.395110 0.909774 9 0.234017e+01 0.369248 0.850226 10 0.205306e+01 0.312401 0.719330 11 0.194638e+01 0.289228 0.665973 12 0.175471e+01 0.244206 0.562306 13 0.158452e+01 0.199897 0.460280 14 0.156478e+01 0.194454 0.447746 15 0.145356e+01 0.162432 0.374014 16 0.135168e+01 0.130873 0.301347 17 0.129997e+01 0.113932 0.262338 18 0.128358e+01 0.108423 0.249653 19 0.120236e+01 0.080035 0.184288 20 0.117452e+01 0.069859 0.160856 21 0.114773e+01 0.059841 0.137789 22 0.112482e+01 0.051083 0.117622 23 0.111795e+01 0.048421 0.111493 24 0.110236e+01 0.042325 0.097456 25 0.109296e+01 0.038606 0.088893 26 0.107416e+01 0.031068 0.071537 0.100000e+01 0.000000 0.000000 0.130945e+09 8.117089 18.690289 0.287648e+07 6.458861 14.872077 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2545 -2.2915 -3.9262 5.0743 -78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544 6.2474 7.0893 -13.3366 20.7645 -12.9456 6.2544 14.9406 -14.7616 -14.6543 37.6715 -66.9852 5.4642 0.9449 3.0076 -11.5877 14.1669 -3658.4382 -893.7883 -397.9033 308.1019 -136.8800 53.6105 27.5616 -27.9448 19.1172 -738.0515 -745.3501 -224.8450 29.4120 -41.6683 -8.2850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7577279 1.358E-9 9.693E-6 0.2206257 0.2384123 -1047.5193156 -1047.5183714 -1047.5850957 4.6324528,-0.026066,-4.6063868,18.3577362,4.9873589,-6.5728782 C01 [X(C7H14N1O5P1)] -0.6940919 0.3805411 -1.8327503 3.7597688 -0.0560246 0.4066564 -0.3199139 3.2764882 0.0060209 -0.6005792 -0.2678073 2.9756371 -2.7001977 0.4442009 -0.1061479 1.011742 -1.1285336 -0.0260628 -0.0577997 -0.1117289 -0.8047992 -1.1130378 0.1808452 -0.4173485 0.1483349 -1.1444717 0.5318797 -0.3608405 0.6903098 -1.6464047 -1.3237619 -0.6313635 0.0866252 -0.7144739 -1.6860459 0.1450609 0.2798221 0.1754134 -0.8807821 -1.0924938 -0.1251289 -0.1867115 -0.0247619 -1.3072927 -0.257308 0.0257987 -0.2223751 -1.1083894 -1.0888069 0.3323306 -0.1483807 0.150012 -1.7096187 0.1696442 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0.0067269 0.1060529 0.0186124 -0.091053 0.0604491 -0.1000077 -0.0077845 204.5001395|21.8294691|177.9933737|11.2057118|-5.9950728|134.5115362 -0.000000084 0.000014846 -0.000023969 0.000011279 -0.000012423 0.000005751 0.000015132 -0.000001297 -0.000004932 -0.000018955 0.000004061 0.000011098 -0.000001562 -0.000002644 -0.000014797 -0.000008721 0.000009426 0.000015925 -0.000000568 0.000006078 0.000021105 -0.000024173 0.000012372 -0.000011517 0.000003194 -0.000007316 0.000010888 0.000009446 0.000007731 0.000005311 0.000013716 -0.000009473 -0.000009252 -0.000004115 -0.000018944 0.000002139 0.000009746 -0.000001219 -0.000002544 -0.000020903 0.000007145 -0.000007000 -0.000002059 0.000000951 -0.000001023 0.000001070 0.000002565 0.000011939 0.000000684 0.000000225 0.000015481 0.000002766 -0.000004837 0.000012462 0.000004916 0.000002600 -0.000012723 -0.000000370 -0.000006152 -0.000017572 0.000002721 -0.000013051 -0.000018140 0.000004877 -0.000011337 -0.000012500 -0.000001949 -0.000001475 0.000000617 -0.000001809 0.000001609 0.000005610 0.000000011 -0.000001081 0.000006193 -0.000000703 0.000010342 0.000005871 0.000001861 0.000007677 0.000000413 0.000004553 0.000003620 0.000005165 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1109.9190820344 28 28 28 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 -0.0254683141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.622100 0.000000 1.590401 2.472313 0.000000 1.588125 2.581047 2.492619 0.000000 1.481592 2.611979 2.632442 2.546862 0.000000 5.487813 4.369188 6.762933 6.008634 5.472014 0.000000 5.530322 4.699498 6.696572 6.496386 5.042876 2.261689 0.000000 2.678714 1.408955 3.840499 3.350309 3.189408 2.979765 3.642260 0.000000 3.385530 2.340714 4.533590 4.349831 3.374768 2.416079 2.376528 1.336988 0.000000 3.527804 2.401167 4.675507 3.554682 4.243337 3.049964 4.500309 1.486082 2.569512 0.000000 4.777268 3.757389 6.004822 5.569801 4.593599 1.240770 1.353364 2.510784 1.481727 3.180697 0.000000 2.657555 3.104708 1.456122 3.891238 3.276765 7.153259 6.739277 4.408492 4.791069 5.490729 6.249238 0.000000 2.669672 3.128640 3.001977 1.456743 3.916290 6.604366 7.426409 3.932756 5.150924 3.730723 6.347074 4.400296 0.000000 6.933884 6.096741 8.142479 7.805011 6.389933 2.774168 1.454599 4.942602 3.757279 5.570321 2.456450 8.187548 8.717744 0.000000 3.265763 2.490262 4.220216 4.533207 3.023895 3.332873 2.536783 2.071823 1.084213 3.498270 2.195846 4.209736 5.465024 3.990120 0.000000 3.307641 2.661414 4.538592 2.882046 4.044698 3.824454 5.193123 2.118636 3.260549 1.095064 3.935000 5.590962 3.032553 6.258012 4.089583 0.000000 4.460028 3.342701 5.694222 4.492303 4.954279 2.297683 4.153411 2.134600 2.756009 1.086348 2.814713 6.444019 4.725090 4.999005 3.818152 1.784957 0.000000 3.934016 2.641288 4.770536 3.927405 4.911094 3.729474 5.238189 2.118426 3.251571 1.095066 3.918254 5.529635 3.728705 6.301842 4.090493 1.765738 1.781407 0.000000 5.278392 4.624248 6.337685 6.413603 4.633613 3.157123 1.009587 3.818403 2.490194 4.925734 2.045026 6.234746 7.447063 2.132419 2.204932 5.558440 4.775185 5.654563 0.000000 2.919802 3.583492 2.098737 4.279576 3.010910 7.284046 6.556390 4.735630 4.869517 5.965451 6.263740 1.091313 5.063538 7.976915 4.114406 6.056213 6.841320 6.171868 5.921960 0.000000 3.526042 4.013540 2.039970 4.513426 4.229053 8.165191 7.803496 5.369005 5.833461 6.338573 7.295151 1.087964 4.790327 9.249472 5.275407 6.392401 7.334740 6.256551 7.295391 1.786437 0.000000 2.951767 2.792257 2.096887 4.279503 3.651268 6.590566 6.213376 3.981743 4.290095 5.104369 5.707298 1.091483 4.689034 7.644273 3.726280 5.409423 6.003512 5.045464 5.760312 1.795300 1.786968 0.000000 3.044686 3.686112 2.803530 2.090311 4.318219 7.533991 8.208626 4.724540 5.893692 4.683070 7.187347 4.144415 1.090636 9.553052 6.061104 4.080998 5.717411 4.568671 8.136647 4.876921 4.294486 4.575338 0.000000 3.521774 3.992927 4.025324 2.041265 4.576043 6.940829 7.944480 4.550422 5.774854 4.071479 6.825748 5.451202 1.088130 9.151673 6.203209 3.169955 4.933595 4.131663 8.047254 6.054520 5.833038 5.763649 1.788505 0.000000 2.868375 2.716886 3.209238 2.104477 4.236948 6.045139 7.041164 3.417682 4.720601 3.057282 5.877142 4.436900 1.090811 8.313636 5.141844 2.570018 4.079573 2.813881 7.145459 5.213841 4.871230 4.469168 1.792714 1.785852 0.000000 7.161548 6.434607 8.500535 7.850467 6.565123 2.835277 2.111822 5.205123 4.154306 5.640380 2.800427 8.707525 8.781725 1.093769 4.530958 6.194437 4.962269 6.469648 2.831603 8.497584 9.785996 8.250439 9.683037 9.093752 8.438620 0.000000 7.472474 6.747153 8.609217 8.459495 6.781143 3.828587 2.076260 5.717391 4.445395 6.498922 3.331030 8.519295 9.459742 1.089456 4.437870 7.166242 6.007992 7.232736 2.293174 8.188661 9.572360 7.999219 10.241398 9.941155 9.108475 1.778018 0.000000 7.479025 6.445886 8.625411 8.329797 7.112045 2.773064 2.106072 5.239040 4.141169 5.721045 2.771522 8.640719 9.105193 1.092969 4.484131 6.524987 5.059800 6.311794 2.878830 8.532349 9.673019 7.988380 9.949213 9.545756 8.583520 1.772350 1.777299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,-.3409,.4552;.7825,.1075,-.7383;2.9681,-.9929,-.3849;2.4382,.9849,1.0367;1.1532,-1.1615,1.5144;-3.4136,1.2443,-.3022;-3.7046,-.9466,.1779;-.5041,.642,-.5285;-1.5009,-.2311,-.3509;-.5084,2.1268,-.591;-2.9303,.1102,-.1617;2.7818,-2.2374,-1.1175;3.1344,1.948,.1942;-5.1325,-.81,.4196;-1.2417,-1.2836,-.3278;.1573,2.5253,.1818;-1.5106,2.5229,-.4539;-.1167,2.4508,-1.5609;-3.2718,-1.8471,.3227;2.4805,-3.0336,-.4347;3.7499,-2.4679,-1.5573;2.0356,-2.0998,-1.9021;4.111,1.5492,-.0825;3.2497,2.8432,.8021;2.5467,2.1733,-.6967;-5.3276,-.1424,1.2638;-5.5419,-1.7947,.6429;-5.6369,-.4053,-.4614; 1.1428128 0.2999040 0.2656177 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= 400 RedAO= T EigKep= 3.23D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75772788635 -1047.75772789 1 1.044466447767e+03 -4.686987428198e+03 1.484861954833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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. PT326.900S 2024-05-16T20:11:59.000 -77.21303 -19.17552 -19.16936 -19.16933 -19.10521 -19.09370 -14.34285 -10.28213 -10.26388 -10.22967 -10.22837 -10.19593 -10.18176 -10.16836 -6.69292 -4.85562 -4.85509 -4.85332 -1.12191 -1.06401 -1.05225 -1.04235 -0.99050 -0.92593 -0.81139 -0.74280 -0.73368 -0.71104 -0.69800 -0.64390 -0.59281 -0.56562 -0.54087 -0.53329 -0.50781 -0.49330 -0.48150 -0.47274 -0.46550 -0.45593 -0.45454 -0.44983 -0.43863 -0.42896 -0.41947 -0.40382 -0.39358 -0.38918 -0.38689 -0.37045 -0.36945 -0.35543 -0.34977 -0.33165 -0.32275 -0.31251 -0.27529 -0.27077 -0.25997 -0.04348 -0.00199 0.01157 0.01720 0.01879 0.03052 0.03294 0.03838 0.04748 0.05207 0.05488 0.05646 0.06457 0.06576 0.07244 0.07572 0.07855 0.08543 0.08660 0.09176 0.09563 0.10030 0.10550 0.11053 0.11364 0.11901 0.12462 0.13256 0.13452 0.13762 0.13913 0.14598 0.14683 0.15411 0.16678 0.17205 0.17258 0.17587 0.18521 0.18636 0.19137 0.19515 0.19849 0.20568 0.20747 0.21062 0.22119 0.22277 0.22683 0.23069 0.23303 0.24081 0.24569 0.25003 0.25216 0.25724 0.26268 0.26715 0.27289 0.27579 0.27809 0.28545 0.29085 0.29546 0.29873 0.29960 0.30670 0.31543 0.32146 0.32517 0.32772 0.34001 0.34281 0.35310 0.35446 0.36790 0.37352 0.38169 0.39310 0.39375 0.39705 0.41285 0.41364 0.42267 0.42952 0.44175 0.45232 0.46126 0.47450 0.48339 0.48958 0.51445 0.51545 0.52218 0.54569 0.55214 0.55373 0.56561 0.56649 0.58539 0.59544 0.61174 0.61562 0.62622 0.63756 0.64651 0.65420 0.65676 0.66855 0.67414 0.67821 0.68461 0.69040 0.69237 0.71087 0.71437 0.72168 0.72223 0.73709 0.74927 0.77426 0.78334 0.78960 0.83690 0.84965 0.85424 0.85577 0.88299 0.90277 0.92870 0.93562 0.94824 0.95282 0.97058 0.98781 0.99168 1.00808 1.02545 1.03460 1.04586 1.04620 1.06314 1.08142 1.09169 1.10228 1.12149 1.13988 1.16098 1.16638 1.17808 1.18284 1.19808 1.20575 1.21397 1.22982 1.23638 1.25622 1.26730 1.27867 1.28540 1.31272 1.34720 1.37264 1.39810 1.40711 1.41960 1.44387 1.45542 1.46066 1.47368 1.48418 1.49238 1.50619 1.52136 1.54040 1.55186 1.55963 1.56550 1.56645 1.57360 1.58201 1.58573 1.61046 1.61414 1.61936 1.63876 1.65492 1.66764 1.68042 1.69276 1.69615 1.70411 1.71616 1.74221 1.74514 1.75011 1.75951 1.78027 1.78383 1.81595 1.82700 1.83719 1.84941 1.86991 1.88317 1.89820 1.91426 1.98074 1.98952 2.00420 2.00904 2.01832 2.03210 2.06533 2.07619 2.08453 2.12262 2.13444 2.14460 2.15119 2.17484 2.19306 2.23114 2.28593 2.32986 2.36664 2.39825 2.42794 2.43578 2.44939 2.46903 2.48219 2.49204 2.49756 2.50139 2.51038 2.52242 2.52955 2.53820 2.53872 2.55301 2.56210 2.57821 2.60182 2.61190 2.62172 2.63634 2.65522 2.66235 2.70564 2.71626 2.75657 2.75855 2.77326 2.78684 2.80813 2.82198 2.84850 2.84901 2.86602 2.87001 2.87785 2.89577 2.90940 2.95090 2.95945 2.97134 2.97501 2.98518 3.00336 3.01429 3.02290 3.05396 3.06732 3.08418 3.09240 3.09752 3.12977 3.13929 3.21241 3.26213 3.29393 3.34414 3.35179 3.38158 3.43124 3.44555 3.60003 3.61365 3.64080 3.65905 3.74243 3.78363 3.78508 3.80593 3.81044 3.81607 3.81833 3.87763 3.91101 3.92632 3.97211 4.01406 4.06283 4.14441 4.39061 4.85325 4.98506 4.99361 5.00064 5.02830 5.03228 5.06121 5.06756 5.09889 5.14296 5.20137 5.25901 5.26796 5.45134 5.46990 5.59071 5.78095 7.30886 13.95761 13.98842 14.10679 23.67803 23.85882 23.89952 23.90646 23.93520 23.98073 24.21933 35.59908 49.88267 49.88957 49.90460 49.94492 50.03492 163.40346 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.619941 -0.250725 -0.287831 -0.269535 -0.367481 -0.516240 -0.259590 -0.184572 0.490200 -0.648936 -0.131561 -0.291628 -0.382266 -0.249684 0.174080 0.185970 0.192187 0.191803 0.320697 0.196385 0.187480 0.192822 0.193379 0.191293 0.196377 0.172792 0.162676 0.171968 -0.00000 2.2545 -2.2915 -3.9262 5.0743 -78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544 6.2474 7.0893 -13.3366 20.7645 -12.9456 6.2544 14.9406 -14.7616 -14.6543 37.6715 -66.9852 5.4642 0.9449 3.0076 -11.5877 14.1669 -3658.4382 -893.7883 -397.9033 308.1020 -136.8800 53.6105 27.5616 -27.9448 19.1172 -738.0514 -745.3501 -224.8450 29.4120 -41.6683 -8.2850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Monocrotophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7577279 RMSD=2.594e-09 Dipole=-0.6940918,0.3805419,-1.8327505 Quadrupole=4.6324533,-0.0260673,-4.606386,18.3577423,4.9873576,-6.5728784 PG=C01 [X(C7H14N1O5P1)] 0 -1.7842727254 0.5303999301 0.156632521 0 -0.706853947 -0.3028335253 -0.7243320172 0 -2.8489456504 0.9083360621 -0.9627475328 0 -2.5603536814 -0.5214791128 1.0585130825 0 -1.2025658746 1.6310109802 0.9599920384 0 3.3627068598 -1.3466131612 0.4752520224 0 3.73431419 0.874263217 0.2634680425 0 0.5236571931 -0.7744827571 -0.2257904818 0 1.5489154782 0.0836114124 -0.2333073433 0 0.4489798139 -2.2003716364 0.1861614733 0 2.9342322144 -0.2153814492 0.1991470721 0 -2.528037079 1.8466937209 -2.0289533723 0 -3.2328982359 -1.6858920326 0.4982212629 0 5.1250731441 0.7859849438 0.6804268578 0 1.3489805929 1.0941548346 -0.5714569546 0 -0.3040797146 -2.3126080373 0.9732257269 0 1.4109541029 -2.5571471599 0.5431892549 0 0.1269234939 -2.808384533 -0.6657595895 0 3.3422775644 1.7843866887 0.0704720102 0 -2.2435255071 2.8119115372 -1.6066123769 0 -3.4386986499 1.9486664242 -2.6154366989 0 -1.7243428404 1.4455682019 -2.6490411222 0 -4.1569380932 -1.3720799799 0.0112321592 0 -3.4522807695 -2.3353549083 1.3432638302 0 -2.5824525206 -2.2001046041 -0.2105617761 0 5.2063771104 0.4198278707 1.7078752092 0 5.5684587705 1.7793400401 0.6206894608 0 5.6816807113 0.1071380022 0.0293231893 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1109.9190820344 28 28 28 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 -0.0254683141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.622100 0.000000 1.590401 2.472313 0.000000 1.588125 2.581047 2.492619 0.000000 1.481592 2.611979 2.632442 2.546862 0.000000 5.487813 4.369188 6.762933 6.008634 5.472014 0.000000 5.530322 4.699498 6.696572 6.496386 5.042876 2.261689 0.000000 2.678714 1.408955 3.840499 3.350309 3.189408 2.979765 3.642260 0.000000 3.385530 2.340714 4.533590 4.349831 3.374768 2.416079 2.376528 1.336988 0.000000 3.527804 2.401167 4.675507 3.554682 4.243337 3.049964 4.500309 1.486082 2.569512 0.000000 4.777268 3.757389 6.004822 5.569801 4.593599 1.240770 1.353364 2.510784 1.481727 3.180697 0.000000 2.657555 3.104708 1.456122 3.891238 3.276765 7.153259 6.739277 4.408492 4.791069 5.490729 6.249238 0.000000 2.669672 3.128640 3.001977 1.456743 3.916290 6.604366 7.426409 3.932756 5.150924 3.730723 6.347074 4.400296 0.000000 6.933884 6.096741 8.142479 7.805011 6.389933 2.774168 1.454599 4.942602 3.757279 5.570321 2.456450 8.187548 8.717744 0.000000 3.265763 2.490262 4.220216 4.533207 3.023895 3.332873 2.536783 2.071823 1.084213 3.498270 2.195846 4.209736 5.465024 3.990120 0.000000 3.307641 2.661414 4.538592 2.882046 4.044698 3.824454 5.193123 2.118636 3.260549 1.095064 3.935000 5.590962 3.032553 6.258012 4.089583 0.000000 4.460028 3.342701 5.694222 4.492303 4.954279 2.297683 4.153411 2.134600 2.756009 1.086348 2.814713 6.444019 4.725090 4.999005 3.818152 1.784957 0.000000 3.934016 2.641288 4.770536 3.927405 4.911094 3.729474 5.238189 2.118426 3.251571 1.095066 3.918254 5.529635 3.728705 6.301842 4.090493 1.765738 1.781407 0.000000 5.278392 4.624248 6.337685 6.413603 4.633613 3.157123 1.009587 3.818403 2.490194 4.925734 2.045026 6.234746 7.447063 2.132419 2.204932 5.558440 4.775185 5.654563 0.000000 2.919802 3.583492 2.098737 4.279576 3.010910 7.284046 6.556390 4.735630 4.869517 5.965451 6.263740 1.091313 5.063538 7.976915 4.114406 6.056213 6.841320 6.171868 5.921960 0.000000 3.526042 4.013540 2.039970 4.513426 4.229053 8.165191 7.803496 5.369005 5.833461 6.338573 7.295151 1.087964 4.790327 9.249472 5.275407 6.392401 7.334740 6.256551 7.295391 1.786437 0.000000 2.951767 2.792257 2.096887 4.279503 3.651268 6.590566 6.213376 3.981743 4.290095 5.104369 5.707298 1.091483 4.689034 7.644273 3.726280 5.409423 6.003512 5.045464 5.760312 1.795300 1.786968 0.000000 3.044686 3.686112 2.803530 2.090311 4.318219 7.533991 8.208626 4.724540 5.893692 4.683070 7.187347 4.144415 1.090636 9.553052 6.061104 4.080998 5.717411 4.568671 8.136647 4.876921 4.294486 4.575338 0.000000 3.521774 3.992927 4.025324 2.041265 4.576043 6.940829 7.944480 4.550422 5.774854 4.071479 6.825748 5.451202 1.088130 9.151673 6.203209 3.169955 4.933595 4.131663 8.047254 6.054520 5.833038 5.763649 1.788505 0.000000 2.868375 2.716886 3.209238 2.104477 4.236948 6.045139 7.041164 3.417682 4.720601 3.057282 5.877142 4.436900 1.090811 8.313636 5.141844 2.570018 4.079573 2.813881 7.145459 5.213841 4.871230 4.469168 1.792714 1.785852 0.000000 7.161548 6.434607 8.500535 7.850467 6.565123 2.835277 2.111822 5.205123 4.154306 5.640380 2.800427 8.707525 8.781725 1.093769 4.530958 6.194437 4.962269 6.469648 2.831603 8.497584 9.785996 8.250439 9.683037 9.093752 8.438620 0.000000 7.472474 6.747153 8.609217 8.459495 6.781143 3.828587 2.076260 5.717391 4.445395 6.498922 3.331030 8.519295 9.459742 1.089456 4.437870 7.166242 6.007992 7.232736 2.293174 8.188661 9.572360 7.999219 10.241398 9.941155 9.108475 1.778018 0.000000 7.479025 6.445886 8.625411 8.329797 7.112045 2.773064 2.106072 5.239040 4.141169 5.721045 2.771522 8.640719 9.105193 1.092969 4.484131 6.524987 5.059800 6.311794 2.878830 8.532349 9.673019 7.988380 9.949213 9.545756 8.583520 1.772350 1.777299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,-.3409,.4552;.7825,.1075,-.7383;2.9681,-.9929,-.3849;2.4382,.9849,1.0367;1.1532,-1.1615,1.5144;-3.4136,1.2443,-.3022;-3.7046,-.9466,.1779;-.5041,.642,-.5285;-1.5009,-.2311,-.3509;-.5084,2.1268,-.591;-2.9303,.1102,-.1617;2.7818,-2.2374,-1.1175;3.1344,1.948,.1942;-5.1325,-.81,.4196;-1.2417,-1.2836,-.3278;.1573,2.5253,.1818;-1.5106,2.5229,-.4539;-.1167,2.4508,-1.5609;-3.2718,-1.8471,.3227;2.4805,-3.0336,-.4347;3.7499,-2.4679,-1.5573;2.0356,-2.0998,-1.9021;4.111,1.5492,-.0825;3.2497,2.8432,.8021;2.5467,2.1733,-.6967;-5.3276,-.1424,1.2638;-5.5419,-1.7947,.6429;-5.6369,-.4053,-.4614; 1.1428128 0.2999040 0.2656177 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= 400 RedAO= T EigKep= 3.23D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 414 414 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75772788635 -1047.75772789 1 1.044466447767e+03 -4.686987428198e+03 1.484861954833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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 4.8419 256.06 0.0007 0.000 57 60 0.28684 58 60 0.63590 -1047.57978956 2 Singlet-A 5.4736 226.51 0.4860 0.000 57 60 0.13306 58 60 -0.11678 59 60 0.67862 3 Singlet-A 5.7992 213.79 0.2823 0.000 57 60 0.62035 58 60 -0.26543 59 60 -0.16571 4 Singlet-A 6.2242 199.20 0.0022 0.000 59 61 0.64960 59 62 0.24129 5 Singlet-A 6.4307 192.80 0.0119 0.000 55 60 -0.22193 56 60 0.65469 6 Singlet-A 6.5330 189.78 0.0096 0.000 57 61 -0.31418 58 61 0.46740 58 62 0.14280 59 61 0.13650 59 62 -0.33070 7 Singlet-A 6.6293 187.02 0.0217 0.000 57 61 0.39010 57 62 0.10234 58 61 0.45223 58 62 0.16236 59 62 0.26441 8 Singlet-A 6.7845 182.75 0.0037 0.000 57 61 -0.42916 57 62 -0.15191 59 61 -0.17500 59 62 0.46803 9 Singlet-A 6.7936 182.50 0.0007 0.000 55 60 0.64530 56 60 0.24202 10 Singlet-A 6.9462 178.49 0.0067 0.000 57 61 -0.10131 59 63 0.52343 59 64 0.32542 59 65 -0.10568 59 66 0.26304 PT7153.800S 2024-05-16T20:17:02.000 -77.21303 -19.17552 -19.16936 -19.16933 -19.10521 -19.09370 -14.34285 -10.28213 -10.26388 -10.22967 -10.22837 -10.19593 -10.18176 -10.16836 -6.69292 -4.85562 -4.85509 -4.85332 -1.12191 -1.06401 -1.05225 -1.04235 -0.99050 -0.92593 -0.81139 -0.74280 -0.73368 -0.71104 -0.69800 -0.64390 -0.59281 -0.56562 -0.54087 -0.53329 -0.50781 -0.49330 -0.48150 -0.47274 -0.46550 -0.45593 -0.45454 -0.44983 -0.43863 -0.42896 -0.41947 -0.40382 -0.39358 -0.38918 -0.38689 -0.37045 -0.36945 -0.35543 -0.34977 -0.33165 -0.32275 -0.31251 -0.27529 -0.27077 -0.25997 -0.04348 -0.00199 0.01157 0.01720 0.01879 0.03052 0.03294 0.03838 0.04748 0.05207 0.05488 0.05646 0.06457 0.06576 0.07244 0.07572 0.07855 0.08543 0.08660 0.09176 0.09563 0.10030 0.10550 0.11053 0.11364 0.11901 0.12462 0.13256 0.13452 0.13762 0.13913 0.14598 0.14683 0.15411 0.16678 0.17205 0.17258 0.17587 0.18521 0.18636 0.19137 0.19515 0.19849 0.20568 0.20747 0.21062 0.22119 0.22277 0.22683 0.23069 0.23303 0.24081 0.24569 0.25003 0.25216 0.25724 0.26268 0.26715 0.27289 0.27579 0.27809 0.28545 0.29085 0.29546 0.29873 0.29960 0.30670 0.31543 0.32146 0.32517 0.32772 0.34001 0.34281 0.35310 0.35446 0.36790 0.37352 0.38169 0.39310 0.39375 0.39705 0.41285 0.41364 0.42267 0.42952 0.44175 0.45232 0.46126 0.47450 0.48339 0.48958 0.51445 0.51545 0.52218 0.54569 0.55214 0.55373 0.56561 0.56649 0.58539 0.59544 0.61174 0.61562 0.62622 0.63756 0.64651 0.65420 0.65676 0.66855 0.67414 0.67821 0.68461 0.69040 0.69237 0.71087 0.71437 0.72168 0.72223 0.73709 0.74927 0.77426 0.78334 0.78960 0.83690 0.84965 0.85424 0.85577 0.88299 0.90277 0.92870 0.93562 0.94824 0.95282 0.97058 0.98781 0.99168 1.00808 1.02545 1.03460 1.04586 1.04620 1.06314 1.08142 1.09169 1.10228 1.12149 1.13988 1.16098 1.16638 1.17808 1.18284 1.19808 1.20575 1.21397 1.22982 1.23638 1.25622 1.26730 1.27867 1.28540 1.31272 1.34720 1.37264 1.39810 1.40711 1.41960 1.44387 1.45542 1.46066 1.47368 1.48418 1.49238 1.50619 1.52136 1.54040 1.55186 1.55963 1.56550 1.56645 1.57360 1.58201 1.58573 1.61046 1.61414 1.61936 1.63876 1.65492 1.66764 1.68042 1.69276 1.69615 1.70411 1.71616 1.74221 1.74514 1.75011 1.75951 1.78027 1.78383 1.81595 1.82700 1.83719 1.84941 1.86991 1.88317 1.89820 1.91426 1.98074 1.98952 2.00420 2.00904 2.01832 2.03210 2.06533 2.07619 2.08453 2.12262 2.13444 2.14460 2.15119 2.17484 2.19306 2.23114 2.28593 2.32986 2.36664 2.39825 2.42794 2.43578 2.44939 2.46903 2.48219 2.49204 2.49756 2.50139 2.51038 2.52242 2.52955 2.53820 2.53872 2.55301 2.56210 2.57821 2.60182 2.61190 2.62172 2.63634 2.65522 2.66235 2.70564 2.71626 2.75657 2.75855 2.77326 2.78684 2.80813 2.82198 2.84850 2.84901 2.86602 2.87001 2.87785 2.89577 2.90940 2.95090 2.95945 2.97134 2.97501 2.98518 3.00336 3.01429 3.02290 3.05396 3.06732 3.08418 3.09240 3.09752 3.12977 3.13929 3.21241 3.26213 3.29393 3.34414 3.35179 3.38158 3.43124 3.44555 3.60003 3.61365 3.64080 3.65905 3.74243 3.78363 3.78508 3.80593 3.81044 3.81607 3.81833 3.87763 3.91101 3.92632 3.97211 4.01406 4.06283 4.14441 4.39061 4.85325 4.98506 4.99361 5.00064 5.02830 5.03228 5.06121 5.06756 5.09889 5.14296 5.20137 5.25901 5.26796 5.45134 5.46990 5.59071 5.78095 7.30886 13.95761 13.98842 14.10679 23.67803 23.85882 23.89952 23.90646 23.93520 23.98073 24.21933 35.59908 49.88267 49.88957 49.90460 49.94492 50.03492 163.40346 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.619941 -0.250725 -0.287831 -0.269535 -0.367481 -0.516240 -0.259590 -0.184572 0.490200 -0.648936 -0.131561 -0.291628 -0.382266 -0.249684 0.174080 0.185970 0.192187 0.191803 0.320697 0.196385 0.187480 0.192822 0.193379 0.191293 0.196377 0.172792 0.162676 0.171968 -0.00000 2.2545 -2.2915 -3.9262 5.0743 -78.9787 -78.1369 -98.5628 20.7645 -12.9456 6.2544 6.2474 7.0893 -13.3366 20.7645 -12.9456 6.2544 14.9406 -14.7616 -14.6543 37.6715 -66.9852 5.4642 0.9449 3.0076 -11.5877 14.1669 -3658.4382 -893.7883 -397.9033 308.1020 -136.8800 53.6105 27.5616 -27.9448 19.1172 -738.0514 -745.3501 -224.8450 29.4120 -41.6683 -8.2850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7577279 RMSD=2.708e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.7842727254 0.5303999301 0.156632521 0 -0.706853947 -0.3028335253 -0.7243320172 0 -2.8489456504 0.9083360621 -0.9627475328 0 -2.5603536814 -0.5214791128 1.0585130825 0 -1.2025658746 1.6310109802 0.9599920384 0 3.3627068598 -1.3466131612 0.4752520224 0 3.73431419 0.874263217 0.2634680425 0 0.5236571931 -0.7744827571 -0.2257904818 0 1.5489154782 0.0836114124 -0.2333073433 0 0.4489798139 -2.2003716364 0.1861614733 0 2.9342322144 -0.2153814492 0.1991470721 0 -2.528037079 1.8466937209 -2.0289533723 0 -3.2328982359 -1.6858920326 0.4982212629 0 5.1250731441 0.7859849438 0.6804268578 0 1.3489805929 1.0941548346 -0.5714569546 0 -0.3040797146 -2.3126080373 0.9732257269 0 1.4109541029 -2.5571471599 0.5431892549 0 0.1269234939 -2.808384533 -0.6657595895 0 3.3422775644 1.7843866887 0.0704720102 0 -2.2435255071 2.8119115372 -1.6066123769 0 -3.4386986499 1.9486664242 -2.6154366989 0 -1.7243428404 1.4455682019 -2.6490411222 0 -4.1569380932 -1.3720799799 0.0112321592 0 -3.4522807695 -2.3353549083 1.3432638302 0 -2.5824525206 -2.2001046041 -0.2105617761 0 5.2063771104 0.4198278707 1.7078752092 0 5.5684587705 1.7793400401 0.6206894608 0 5.6816807113 0.1071380022 0.0293231893 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7843,.5304,.1566;-.7069,-.3028,-.7243;-2.8489,.9083,-.9627;-2.5604,-.5215,1.0585;-1.2026,1.631,.96;3.3627,-1.3466,.4753;3.7343,.8743,.2635;.5237,-.7745,-.2258;1.5489,.0836,-.2333;.449,-2.2004,.1862;2.9342,-.2154,.1991;-2.528,1.8467,-2.029;-3.2329,-1.6859,.4982;5.1251,.786,.6804;1.349,1.0942,-.5715;-.3041,-2.3126,.9732;1.411,-2.5571,.5432;.1269,-2.8084,-.6658;3.3423,1.7844,.0705;-2.2435,2.8119,-1.6066;-3.4387,1.9487,-2.6154;-1.7243,1.4456,-2.649;-4.1569,-1.3721,.0112;-3.4523,-2.3354,1.3433;-2.5825,-2.2001,-.2106;5.2064,.4198,1.7079;5.5685,1.7793,.6207;5.6817,.1071,.0293; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 59 59 1109.9190820344 28 28 28 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 -0.0254683141 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.622100 0.000000 1.590401 2.472313 0.000000 1.588125 2.581047 2.492619 0.000000 1.481592 2.611979 2.632442 2.546862 0.000000 5.487813 4.369188 6.762933 6.008634 5.472014 0.000000 5.530322 4.699498 6.696572 6.496386 5.042876 2.261689 0.000000 2.678714 1.408955 3.840499 3.350309 3.189408 2.979765 3.642260 0.000000 3.385530 2.340714 4.533590 4.349831 3.374768 2.416079 2.376528 1.336988 0.000000 3.527804 2.401167 4.675507 3.554682 4.243337 3.049964 4.500309 1.486082 2.569512 0.000000 4.777268 3.757389 6.004822 5.569801 4.593599 1.240770 1.353364 2.510784 1.481727 3.180697 0.000000 2.657555 3.104708 1.456122 3.891238 3.276765 7.153259 6.739277 4.408492 4.791069 5.490729 6.249238 0.000000 2.669672 3.128640 3.001977 1.456743 3.916290 6.604366 7.426409 3.932756 5.150924 3.730723 6.347074 4.400296 0.000000 6.933884 6.096741 8.142479 7.805011 6.389933 2.774168 1.454599 4.942602 3.757279 5.570321 2.456450 8.187548 8.717744 0.000000 3.265763 2.490262 4.220216 4.533207 3.023895 3.332873 2.536783 2.071823 1.084213 3.498270 2.195846 4.209736 5.465024 3.990120 0.000000 3.307641 2.661414 4.538592 2.882046 4.044698 3.824454 5.193123 2.118636 3.260549 1.095064 3.935000 5.590962 3.032553 6.258012 4.089583 0.000000 4.460028 3.342701 5.694222 4.492303 4.954279 2.297683 4.153411 2.134600 2.756009 1.086348 2.814713 6.444019 4.725090 4.999005 3.818152 1.784957 0.000000 3.934016 2.641288 4.770536 3.927405 4.911094 3.729474 5.238189 2.118426 3.251571 1.095066 3.918254 5.529635 3.728705 6.301842 4.090493 1.765738 1.781407 0.000000 5.278392 4.624248 6.337685 6.413603 4.633613 3.157123 1.009587 3.818403 2.490194 4.925734 2.045026 6.234746 7.447063 2.132419 2.204932 5.558440 4.775185 5.654563 0.000000 2.919802 3.583492 2.098737 4.279576 3.010910 7.284046 6.556390 4.735630 4.869517 5.965451 6.263740 1.091313 5.063538 7.976915 4.114406 6.056213 6.841320 6.171868 5.921960 0.000000 3.526042 4.013540 2.039970 4.513426 4.229053 8.165191 7.803496 5.369005 5.833461 6.338573 7.295151 1.087964 4.790327 9.249472 5.275407 6.392401 7.334740 6.256551 7.295391 1.786437 0.000000 2.951767 2.792257 2.096887 4.279503 3.651268 6.590566 6.213376 3.981743 4.290095 5.104369 5.707298 1.091483 4.689034 7.644273 3.726280 5.409423 6.003512 5.045464 5.760312 1.795300 1.786968 0.000000 3.044686 3.686112 2.803530 2.090311 4.318219 7.533991 8.208626 4.724540 5.893692 4.683070 7.187347 4.144415 1.090636 9.553052 6.061104 4.080998 5.717411 4.568671 8.136647 4.876921 4.294486 4.575338 0.000000 3.521774 3.992927 4.025324 2.041265 4.576043 6.940829 7.944480 4.550422 5.774854 4.071479 6.825748 5.451202 1.088130 9.151673 6.203209 3.169955 4.933595 4.131663 8.047254 6.054520 5.833038 5.763649 1.788505 0.000000 2.868375 2.716886 3.209238 2.104477 4.236948 6.045139 7.041164 3.417682 4.720601 3.057282 5.877142 4.436900 1.090811 8.313636 5.141844 2.570018 4.079573 2.813881 7.145459 5.213841 4.871230 4.469168 1.792714 1.785852 0.000000 7.161548 6.434607 8.500535 7.850467 6.565123 2.835277 2.111822 5.205123 4.154306 5.640380 2.800427 8.707525 8.781725 1.093769 4.530958 6.194437 4.962269 6.469648 2.831603 8.497584 9.785996 8.250439 9.683037 9.093752 8.438620 0.000000 7.472474 6.747153 8.609217 8.459495 6.781143 3.828587 2.076260 5.717391 4.445395 6.498922 3.331030 8.519295 9.459742 1.089456 4.437870 7.166242 6.007992 7.232736 2.293174 8.188661 9.572360 7.999219 10.241398 9.941155 9.108475 1.778018 0.000000 7.479025 6.445886 8.625411 8.329797 7.112045 2.773064 2.106072 5.239040 4.141169 5.721045 2.771522 8.640719 9.105193 1.092969 4.484131 6.524987 5.059800 6.311794 2.878830 8.532349 9.673019 7.988380 9.949213 9.545756 8.583520 1.772350 1.777299 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7854,-.3409,.4552;.7825,.1075,-.7383;2.9681,-.9929,-.3849;2.4382,.9849,1.0367;1.1532,-1.1615,1.5144;-3.4136,1.2443,-.3022;-3.7046,-.9466,.1779;-.5041,.642,-.5285;-1.5009,-.2311,-.3509;-.5084,2.1268,-.591;-2.9303,.1102,-.1617;2.7818,-2.2374,-1.1175;3.1344,1.948,.1942;-5.1325,-.81,.4196;-1.2417,-1.2836,-.3278;.1573,2.5253,.1818;-1.5106,2.5229,-.4539;-.1167,2.4508,-1.5609;-3.2718,-1.8471,.3227;2.4805,-3.0336,-.4347;3.7499,-2.4679,-1.5573;2.0356,-2.0998,-1.9021;4.111,1.5492,-.0825;3.2497,2.8432,.8021;2.5467,2.1733,-.6967;-5.3276,-.1424,1.2638;-5.5419,-1.7947,.6429;-5.6369,-.4053,-.4614; 1.1428128 0.2999040 0.2656177 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= 680 RedAO= T EigKep= 2.16D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 758 758 758 758 758 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76188788601 -1047.84538490667 -0.083497020656 -1047.84497148442 0.000413422254 -1047.84706265382 -0.002091169409 -1047.84712901306 -0.000066359238 -1047.84713649480 -0.000007481735 -1047.84713761491 -0.000001120108 -1047.84713765631 -0.000000041406 -1047.84713766229 -0.000000005981 -1047.84713766255 -0.000000000258 -1047.84713766256 -0.000000000011 -1047.84713766 11 1.044163154600e+03 -4.687392423272e+03 1.485480833297e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 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. PT6718.400S 2024-05-16T20:21:50.000 -77.19317 -19.17365 -19.16737 -19.16731 -19.10112 -19.09232 -14.34134 -10.27891 -10.26151 -10.22702 -10.22594 -10.19417 -10.17915 -10.16662 -6.66880 -4.83214 -4.83158 -4.82913 -1.11303 -1.05799 -1.04620 -1.03842 -0.98114 -0.92353 -0.80798 -0.73966 -0.72995 -0.70775 -0.69613 -0.63905 -0.59056 -0.56199 -0.53712 -0.52868 -0.50586 -0.49034 -0.47934 -0.47131 -0.46400 -0.45448 -0.45362 -0.44830 -0.43675 -0.42614 -0.41756 -0.40195 -0.39268 -0.38827 -0.38562 -0.36819 -0.36743 -0.35373 -0.34867 -0.33043 -0.32136 -0.31128 -0.27431 -0.26970 -0.25925 -0.04220 -0.00219 0.01100 0.01675 0.01853 0.02935 0.03204 0.03758 0.04632 0.05098 0.05366 0.05504 0.06377 0.06426 0.07167 0.07590 0.07716 0.08459 0.08468 0.09007 0.09462 0.09888 0.10414 0.10904 0.11322 0.11680 0.12284 0.13014 0.13187 0.13575 0.13662 0.14246 0.14487 0.15239 0.16099 0.16655 0.16893 0.16996 0.18107 0.18370 0.18612 0.19085 0.19478 0.20090 0.20275 0.20548 0.21538 0.21744 0.21849 0.22220 0.22715 0.23213 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4.25331 4.26710 4.26878 4.27154 4.28019 4.28347 4.30150 4.31863 4.31984 4.33840 4.35223 4.35769 4.36565 4.38166 4.39051 4.40053 4.41351 4.42020 4.42457 4.42711 4.44462 4.46457 4.47918 4.48311 4.49861 4.51007 4.52175 4.56429 4.56712 4.58273 4.59480 4.63126 4.64731 4.69927 4.72548 4.73119 4.76447 4.77580 4.78401 4.83177 4.87033 4.93688 4.96055 5.00052 5.03666 5.04550 5.05732 5.06122 5.07220 5.10064 5.13042 5.13770 5.15057 5.15628 5.16166 5.17694 5.22389 5.24056 5.24849 5.26193 5.27972 5.31425 5.31878 5.33165 5.34990 5.37040 5.39315 5.41591 5.42662 5.45154 5.47467 5.49810 5.52000 5.55750 5.57421 5.59108 5.59678 5.61017 5.63187 5.63962 5.68038 5.70247 5.72313 5.74803 5.75911 5.76371 5.77375 5.77913 5.78143 5.80686 5.80960 5.82497 5.85010 5.86164 5.87874 5.92483 5.97635 5.97750 5.99678 6.10514 6.19390 6.27110 6.27697 6.31011 6.32534 6.40033 6.45968 6.50795 6.62861 6.82891 6.94727 7.11715 7.18625 7.26738 7.27220 7.27949 7.29473 7.33126 7.33611 7.34296 7.36006 7.38004 7.38605 7.46443 7.51688 7.57951 7.68237 7.70120 7.79892 7.87279 7.91062 7.92576 7.94051 7.94426 7.95603 7.98977 8.00332 8.06906 8.07316 8.10660 8.11888 8.14275 8.24753 8.42020 8.47808 8.50002 8.64568 10.36516 10.59460 10.78960 11.18525 11.31291 14.17160 14.20643 14.24450 14.36542 14.37449 14.38289 14.38742 14.40777 14.41097 14.42027 14.42937 14.45079 14.47014 14.48301 14.50856 14.51940 14.52595 14.60852 14.63495 14.66655 14.79770 14.83943 14.84499 14.88216 14.89299 14.99720 15.08927 15.15605 24.25347 24.26335 24.28646 24.37331 24.55424 25.14499 25.75069 36.12821 50.12629 50.14648 50.14884 50.19855 50.42945 164.62939 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.875060 -0.633704 -0.483416 -0.500530 -0.524656 -0.889042 -0.756972 0.742389 -0.457360 -0.198911 0.624104 -0.102313 -0.168554 -0.022998 0.152627 0.176642 0.196062 0.177946 0.260289 0.182636 0.165169 0.184323 0.179499 0.167534 0.200570 0.152316 0.147915 0.153374 -0.00000 2.3937 -2.1931 -3.8541 5.0392 -78.3500 -78.1864 -97.5740 20.7108 -12.6529 6.2594 6.3535 6.5171 -12.8706 20.7108 -12.6529 6.2594 20.1191 -14.3738 -13.7728 36.8531 -66.6818 5.7063 1.7882 3.1773 -10.6321 14.3215 -3652.9370 -897.3775 -394.6852 302.7790 -131.7861 53.1546 26.6070 -25.9618 18.7218 -738.6575 -741.6254 -224.3953 30.1456 -39.3118 -6.9339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8471377 RMSD=4.919e-09 Dipole=-0.7532431,0.3544025,-1.7993536 Quadrupole=4.7456005,-0.3683527,-4.3772478,18.2157215,4.7841226,-6.3495607 PG=C01 [X(C7H14N1O5P1)] 0 -1.7842727254 0.5303999301 0.156632521 0 -0.706853947 -0.3028335253 -0.7243320172 0 -2.8489456504 0.9083360621 -0.9627475328 0 -2.5603536814 -0.5214791128 1.0585130825 0 -1.2025658746 1.6310109802 0.9599920384 0 3.3627068598 -1.3466131612 0.4752520224 0 3.73431419 0.874263217 0.2634680425 0 0.5236571931 -0.7744827571 -0.2257904818 0 1.5489154782 0.0836114124 -0.2333073433 0 0.4489798139 -2.2003716364 0.1861614733 0 2.9342322144 -0.2153814492 0.1991470721 0 -2.528037079 1.8466937209 -2.0289533723 0 -3.2328982359 -1.6858920326 0.4982212629 0 5.1250731441 0.7859849438 0.6804268578 0 1.3489805929 1.0941548346 -0.5714569546 0 -0.3040797146 -2.3126080373 0.9732257269 0 1.4109541029 -2.5571471599 0.5431892549 0 0.1269234939 -2.808384533 -0.6657595895 0 3.3422775644 1.7843866887 0.0704720102 0 -2.2435255071 2.8119115372 -1.6066123769 0 -3.4386986499 1.9486664242 -2.6154366989 0 -1.7243428404 1.4455682019 -2.6490411222 0 -4.1569380932 -1.3720799799 0.0112321592 0 -3.4522807695 -2.3353549083 1.3432638302 0 -2.5824525206 -2.2001046041 -0.2105617761 0 5.2063771104 0.4198278707 1.7078752092 0 5.5684587705 1.7793400401 0.6206894608 0 5.6816807113 0.1071380022 0.0293231893