Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dicrotophos CONF1 gas EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 63 63 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C8H16NO5P)] C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 221.0630609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8196,.4443,-.2516;-1.1139,-.9903,.0344;-3.339,-.0145,-.3751;-1.8167,1.2096,1.1398;-1.2346,1.2049,-1.3575;3.1703,-1.4601,.5566;3.2454,.7289,-.0057;.2467,-1.1926,-.0655;1.1093,-.286,.3905;2.5875,-.4199,.3119;.5452,-2.4846,-.7379;4.6866,.7613,.0427;2.6192,1.8875,-.5999;-3.8085,-.6172,-1.5763;-2.2469,.6124,2.3574;.7339,.6184,.8545;1.6098,-2.6865,-.7678;.0589,-3.3054,-.2078;.1492,-2.4757,-1.7553;5.062,-.0475,.6616;5.1264,.6636,-.9542;5.018,1.7116,.4654;1.5779,1.7042,-.8525;2.6703,2.7568,.0613;3.1315,2.1471,-1.5297;-3.3804,-1.6116,-1.7119;-3.5748,-.003,-2.4461;-4.8878,-.7079,-1.4838;-3.3034,.3466,2.3184;-2.0978,1.3536,3.1385;-1.661,-.2757,2.5985; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488878/Gau-394629.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488878/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dicrotophos CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6242 1.592 1.588 1.4642 1.3791 1.4235 1.4228 1.2172 1.3614 1.4424 1.4448 1.3319 1.4867 1.4863 1.0836 1.084 1.0914 1.0918 1.0854 1.094 1.0916 1.0871 1.0934 1.0929 1.0911 1.0902 1.0871 1.0901 1.0871 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 100.0051 105.6979 114.7245 102.0424 118.1969 114.2508 123.0555 120.1487 123.1621 119.6013 124.2775 115.3929 120.9503 110.9978 128.0446 124.382 119.3645 116.2535 122.4527 122.8583 114.6422 111.8123 110.1425 109.9725 108.1103 109.3972 107.282 110.3662 111.6563 109.6235 108.3046 108.8373 107.9759 112.0509 111.6351 109.7087 108.6217 106.9413 107.6801 111.1794 111.3484 106.9155 109.2832 108.9089 109.1332 111.3929 106.6937 111.6206 108.9566 109.2612 108.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 16 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 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 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 7 165.4403 -88.9165 37.8901 -78.5309 172.8932 46.6727 -48.1106 56.0407 -175.2039 41.294 -137.8052 69.4067 -52.7132 -171.8367 -63.3025 177.8994 59.1341 -4.8373 172.7404 164.9205 -17.5018 -19.8798 100.6413 -139.7482 169.4804 -69.9985 49.612 -5.4259 116.6669 -124.0494 164.7202 -73.187 46.0967 -179.4471 0.5694 -0.5149 179.5016 -176.4097 -56.1828 61.85 4.5712 124.7981 -117.1691 -42.7452 139.6881 137.2388 -40.328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 434 A 682 449 1260.4087634303 31 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= 434 RedAO= T EigKep= 3.21D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00228 0.00364 0.00416 0.01114 0.01148 0.01207 0.01440 0.01580 0.01880 0.01927 0.02031 0.02483 0.02750 0.03050 0.04076 0.07344 0.07400 0.07589 0.07652 0.07705 0.07715 0.10268 0.10305 0.10704 0.10728 0.12857 0.13205 0.13864 0.14262 0.15489 0.15901 0.15944 0.15991 0.15999 0.16000 0.16001 0.16001 0.16010 0.16018 0.16032 0.16058 0.16132 0.16313 0.16487 0.18806 0.20910 0.21603 0.22185 0.23227 0.24591 0.24894 0.24988 0.25834 0.28261 0.31937 0.33666 0.34301 0.34376 0.34444 0.34518 0.34594 0.34625 0.34680 0.34699 0.34759 0.34792 0.34810 0.35087 0.35151 0.35287 0.35419 0.35713 0.36699 0.37852 0.38227 0.39552 0.42144 0.44797 0.46958 0.49995 0.53182 0.54876 0.60273 0.77130 0.89189 1.00274 -1.66207236e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.09138 3.01883 3.00749 2.78069 2.63597 2.73034 2.73283 2.32544 2.59632 2.75246 2.75773 2.52914 2.81572 2.81097 2.04244 2.05287 2.06804 2.06789 2.05459 2.07267 2.06767 2.05483 2.07121 2.06989 2.06415 2.06331 2.05599 2.06231 2.05579 2.06366 1.73434 1.84513 2.01060 1.78809 2.06435 1.98750 2.20327 2.10402 2.13139 2.07588 2.18543 2.01239 2.11760 1.91259 2.25299 2.16787 2.06614 2.04913 2.12336 2.14290 2.01625 1.93587 1.90972 1.90878 1.90026 1.93294 1.87515 1.91030 1.93891 1.90842 1.89676 1.91592 1.89339 1.95092 1.93764 1.90688 1.90163 1.87786 1.88687 1.91876 1.92594 1.85109 1.92586 1.92068 1.92024 1.92250 1.84769 1.92211 1.92487 1.92514 1.92020 3.03718 -1.39825 0.81245 -1.23055 -3.12457 0.95746 -0.84404 0.96433 -3.06871 0.22776 -2.90872 1.18435 -0.94381 -3.02297 -1.05581 -3.13669 1.07139 -0.07059 3.03237 2.91619 -0.26404 -0.32207 1.77256 -2.42139 2.95932 -1.22923 0.86000 -0.11341 2.01393 -2.18985 2.87836 -1.27748 0.80192 3.13498 -0.01803 -0.01282 3.11736 -3.14101 -1.04432 1.00527 0.00621 2.10290 -2.13070 -0.53899 2.64171 2.61391 -0.48857 -0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00002 -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 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00013 -0.00013 -0.00013 -0.00037 -0.00035 -0.00036 -0.00016 -0.00022 0.00073 0.00074 0.00073 -0.00018 -0.00017 -0.00017 -0.00011 -0.00005 0.00022 0.00028 0.00027 0.00028 0.00028 -0.00004 -0.00002 -0.00003 -0.00040 -0.00039 -0.00040 -0.00008 -0.00007 -0.00007 0.00004 0.00006 0.00010 0.00013 -0.00030 -0.00034 -0.00031 -0.00036 -0.00040 -0.00038 0.00004 -0.00003 0.00001 -0.00006 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00007 0.00006 0.00008 0.00006 0.00006 0.00005 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 -0.00006 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00006 0.00006 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00008 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00004 0.00005 -0.00007 -0.00007 -0.00008 -0.00036 -0.00036 -0.00037 -0.00011 -0.00017 0.00067 0.00067 0.00067 -0.00022 -0.00022 -0.00022 -0.00015 -0.00009 0.00018 0.00025 0.00033 0.00034 0.00034 0.00002 0.00003 0.00003 -0.00048 -0.00047 -0.00047 -0.00015 -0.00014 -0.00014 -0.00003 0.00002 0.00004 0.00009 -0.00032 -0.00036 -0.00033 -0.00039 -0.00042 -0.00040 0.00012 0.00005 0.00007 -0.00000 3.09136 3.01885 3.00750 2.78068 2.63594 2.73033 2.73283 2.32543 2.59632 2.75243 2.75771 2.52914 2.81572 2.81099 2.04244 2.05287 2.06804 2.06789 2.05459 2.07267 2.06768 2.05483 2.07122 2.06989 2.06415 2.06331 2.05599 2.06231 2.05580 2.06366 1.73434 1.84513 2.01060 1.78810 2.06433 1.98751 2.20331 2.10394 2.13137 2.07589 2.18547 2.01239 2.11761 1.91259 2.25296 2.16787 2.06614 2.04911 2.12336 2.14289 2.01625 1.93588 1.90971 1.90881 1.90023 1.93293 1.87516 1.91031 1.93892 1.90845 1.89675 1.91589 1.89338 1.95094 1.93767 1.90688 1.90161 1.87784 1.88686 1.91875 1.92596 1.85111 1.92585 1.92068 1.92022 1.92249 1.84770 1.92212 1.92487 1.92514 1.92019 3.03721 -1.39821 0.81250 -1.23063 -3.12464 0.95739 -0.84441 0.96397 -3.06908 0.22765 -2.90889 1.18502 -0.94314 -3.02230 -1.05603 -3.13690 1.07118 -0.07075 3.03228 2.91637 -0.26379 -0.32174 1.77290 -2.42105 2.95934 -1.22920 0.86004 -0.11389 2.01347 -2.19032 2.87821 -1.27762 0.80178 3.13495 -0.01801 -0.01278 3.11745 -3.14133 -1.04468 1.00494 0.00582 2.10248 -2.13110 -0.53887 2.64176 2.61398 -0.48857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001301 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.310404e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6359 1.5975 1.5915 1.4715 1.3949 1.4448 1.4461 1.2306 1.3739 1.4565 1.4593 1.3384 1.49 1.4875 1.0808 1.0863 1.0944 1.0943 1.0872 1.0968 1.0942 1.0874 1.096 1.0953 1.0923 1.0919 1.088 1.0913 1.0879 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 99.3704 105.7183 115.1989 102.45 118.2786 113.8752 126.2378 120.5514 122.1195 118.939 125.2162 115.3017 121.3293 109.5831 129.0868 124.2095 118.381 117.4064 121.6594 122.7789 115.5226 110.9171 109.4186 109.3652 108.8768 110.7493 107.4381 109.4521 111.0913 109.3445 108.6762 109.7744 108.4833 111.7797 111.0186 109.2564 108.9553 107.5934 108.1099 109.9367 110.348 106.0594 110.3437 110.0471 110.0217 110.1512 105.8651 110.1287 110.287 110.3023 110.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 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 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 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 174.0177 -80.1136 46.55 -70.5056 -179.0244 54.8587 -48.3602 55.252 -175.8239 13.0496 -166.6576 67.8581 -54.0762 -173.2035 -60.4935 -179.7188 61.3863 -4.0446 173.7418 167.0851 -15.1284 -18.4534 101.5603 -138.7352 169.5565 -70.4299 49.2746 -6.4981 115.3898 -125.4691 164.9177 -73.1944 45.9467 179.621 -1.0329 -0.7344 178.6117 -179.9666 -59.8351 57.5977 0.3556 120.4871 -122.0801 -30.8819 151.3591 149.7661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0295589693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 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2.081952 1.080813 2.204736 3.497637 4.064855 2.628520 5.113499 3.712273 0.000000 4.799483 3.305271 5.726165 5.443027 5.227796 2.286389 3.971929 2.134485 2.721800 2.713395 1.086330 4.765195 4.917007 5.990342 5.659048 3.787698 0.000000 4.233588 2.611140 4.777476 4.775161 5.116396 3.599723 5.194813 2.121794 3.241889 3.852286 1.094357 6.177127 5.981303 5.087628 4.643986 4.101321 1.773976 0.000000 4.088742 2.592897 4.639991 5.136422 4.565425 3.882391 5.009900 2.121062 3.249048 3.874705 1.094283 6.055509 5.543736 4.557303 5.444042 4.095610 1.794399 1.764317 0.000000 6.988574 6.282032 8.486804 7.015112 6.801726 2.321825 2.087663 4.977306 3.967931 2.515056 5.283422 1.087241 3.378874 9.166217 7.520678 4.431186 4.519530 5.918743 6.035291 0.000000 7.178846 6.620857 8.685961 7.491527 6.654270 3.266242 2.115245 5.375431 4.361259 3.052289 5.727716 1.096809 2.829952 9.182499 8.268651 4.728753 5.014095 6.589477 6.218412 1.774487 0.000000 7.106885 6.795729 8.690667 7.055986 6.630846 3.661826 2.091532 5.664830 4.423357 3.247581 6.332084 1.094163 2.644956 9.433706 7.790599 4.483864 5.758259 7.063180 7.005992 1.784439 1.777950 0.000000 3.981434 4.118532 5.505310 4.451618 3.110406 3.863920 2.118858 3.494926 2.452204 2.660200 4.637320 3.390859 1.087368 6.086551 5.626259 2.051877 4.669738 5.527474 4.962941 4.195568 3.714751 3.697394 0.000000 5.259629 5.485058 6.836053 5.254408 4.497082 4.292379 2.116200 4.771581 3.489175 3.207192 5.913289 2.850799 1.096036 7.617708 6.315835 2.976537 5.773723 6.701007 6.437089 3.743179 3.398178 2.607894 1.777055 0.000000 5.727775 5.703302 7.232864 6.171685 4.804041 4.209268 2.093736 4.844891 3.752753 3.240864 5.699819 2.622642 1.095337 7.710667 7.287810 3.617925 5.427712 6.664497 6.006018 3.663669 2.561233 2.784912 1.761288 1.774093 0.000000 2.965712 2.800882 2.087331 4.272502 3.660447 6.869985 7.229357 3.964522 5.023673 6.352329 4.237675 8.603313 7.115428 1.092302 4.659084 5.119471 5.279835 4.330727 3.712697 8.849074 8.897245 9.303537 6.130601 7.733507 7.675667 0.000000 2.870412 3.533566 2.092080 4.245621 2.940644 7.508656 7.316050 4.670981 5.373067 6.733957 5.337744 8.737414 6.843268 1.091856 5.050162 5.160260 6.294301 5.668316 4.860485 9.183880 8.997013 9.300383 5.770315 7.350230 7.317810 1.792907 0.000000 3.519192 4.023208 2.034937 4.502783 4.188469 8.318809 8.459697 5.358044 6.254122 7.686680 5.863197 9.890063 8.163376 1.087981 4.827553 6.091230 6.924435 5.861260 5.456587 10.197564 10.258734 10.469881 7.126409 8.612870 8.768997 1.786499 1.785857 0.000000 2.936994 3.391226 2.672098 2.090390 4.285860 6.798762 7.122679 4.439464 4.924902 6.271461 5.332530 8.438996 7.161918 3.975594 1.091326 4.585200 6.223067 4.995222 5.739423 8.506011 9.199124 8.811733 6.428834 7.258114 8.139064 4.308857 4.760892 4.182906 0.000000 3.526967 4.027366 3.960685 2.033467 4.596895 6.370235 6.485872 4.649958 4.673387 5.807338 5.740207 7.679333 6.560054 5.381906 1.087879 4.164365 6.412492 5.497535 6.394581 7.721506 8.572319 7.875049 6.029071 6.431308 7.619182 5.719504 5.979486 5.760272 1.788226 0.000000 2.943356 2.710362 3.433885 2.090657 4.248383 5.190256 5.792041 3.262896 3.650551 4.817715 4.111446 7.003327 6.123528 4.665916 1.092043 3.535096 4.833249 3.747625 4.789762 6.933394 7.808536 7.432789 5.564883 6.282158 7.141713 4.675380 5.381364 5.187524 1.791809 1.785897 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8626,-.5703,-.1051;1.1736,.9132,-.1286;3.3928,-.1494,-.288;1.8161,-1.0434,1.4137;1.2894,-1.5423,-1.0495;-3.0678,1.5376,.5037;-3.335,-.6361,-.1132;-.194,1.1873,-.1243;-1.0933,.2372,.1581;-2.5637,.4601,.1888;-.4177,2.6184,-.474;-4.7815,-.5406,.0283;-2.8495,-1.8581,-.7462;3.8657,.3703,-1.5505;2.2497,-.1907,2.4983;-.737,-.7612,.3687;-1.4777,2.856,-.4765;.0862,3.2552,.2596;.0287,2.8272,-1.451;-5.0279,.3037,.6673;-5.2647,-.3966,-.9458;-5.1641,-1.4647,.472;-1.813,-1.7648,-1.0614;-2.9399,-2.7146,-.0684;-3.4496,-2.0655,-1.6388;3.4231,1.3509,-1.7389;3.62,-.3191,-2.3608;4.9455,.4609,-1.4531;3.302,.0705,2.3735;2.1105,-.7718,3.4073;1.6369,.7124,2.5344; 0.9501031 0.2816252 0.2657454 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= 449 449 449 449 449 MxSgAt= 31 MxSgA2= 31. 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= 434 RedAO= T EigKep= 2.30D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 448 448 448 448 448 MxSgAt= 31 MxSgA2= 31. 1 9.71458450e-01 -1.86597831e-01 1.45928342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002698673 -0.000647092 0.004147541 -0.009514755 -0.001762241 0.000746561 -0.000671476 0.003322170 0.006317553 0.004015686 0.006163586 -0.005110462 0.003330359 0.005290935 -0.006077219 0.008318385 -0.015679611 0.003722239 0.001525616 0.002791584 0.000321140 0.010798027 -0.004790242 -0.001642370 -0.001128666 0.002438103 0.003516568 -0.009067357 0.005920669 -0.001729596 0.001359548 -0.003003300 -0.001315870 0.008440163 0.000092552 0.001245143 -0.004970876 0.006824593 -0.003973462 -0.006137636 -0.005887860 -0.010104386 -0.004207743 -0.003986852 0.012524077 -0.001521023 -0.000053059 -0.000989930 0.002500077 0.000870404 0.001001416 -0.001728942 -0.000559645 0.001533641 -0.001868403 0.000941084 -0.001589514 -0.000754969 -0.002025670 0.000741075 0.000318407 -0.000463243 -0.002269522 0.000043820 0.002122646 0.000599326 -0.000915289 -0.000762714 0.000032171 0.000515459 0.001416025 0.001826775 0.001438570 0.000199615 -0.001640827 0.001727329 -0.001455623 0.001321615 0.001148016 0.002018691 -0.000323138 -0.001265002 0.000345981 0.001183025 -0.001589950 -0.000090091 -0.002261527 0.000676002 0.001793772 0.000148188 0.001885299 -0.001385166 -0.001900229 0.015679611 0.004111960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1087.05098890153 -1087.05098936720 -0.000000465664 -1087.05098936710 0.000000000097 -1087.05098937250 -0.000000005396 -1087.05098937268 -0.000000000185 -1087.05098937273 -0.000000000044 -1087.05098937276 -0.000000000036 -1087.05098937279 -0.000000000030 -1087.05098937 8 1.083643199772e+03 -5.055969239782e+03 1.636115251141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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) PT23922.400S 2024-09-19T17:27:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.355945 -0.168998 -0.246239 -0.204716 -0.141217 -0.335687 -0.078712 -0.507134 1.120697 -0.541379 -0.638636 -0.262316 -0.388529 -0.292803 -0.319500 0.177226 0.190014 0.156240 0.157991 0.176197 0.147548 0.136382 0.197090 0.149511 0.137530 0.166821 0.183039 0.163361 0.174590 0.163176 0.172508 -0.00000 -77.20940 -19.17943 -19.17260 -19.17176 -19.09829 -19.07954 -14.34310 -10.27210 -10.26322 -10.24545 -10.24394 -10.20425 -10.19586 -10.17633 -10.17246 -6.68987 -4.85259 -4.85200 -4.85005 -1.12436 -1.06754 -1.05815 -1.03361 -0.98691 -0.93362 -0.81028 -0.75061 -0.73763 -0.72283 -0.72006 -0.69100 -0.64667 -0.57879 -0.55878 -0.54423 -0.52016 -0.50817 -0.49815 -0.48650 -0.48161 -0.47689 -0.46608 -0.46367 -0.45456 -0.44148 -0.42696 -0.41301 -0.40682 -0.40326 -0.39920 -0.39586 -0.39267 -0.38082 -0.37591 -0.37267 -0.36081 -0.34627 -0.33290 -0.32238 -0.31006 -0.26678 -0.24899 -0.24283 -0.03215 -0.00605 0.00466 0.00635 0.01296 0.02043 0.02958 0.03504 0.03952 0.04369 0.04720 0.04867 0.05104 0.06038 0.06532 0.07045 0.07302 0.07696 0.08130 0.08312 0.08943 0.09060 0.09242 0.09761 0.10169 0.10675 0.11329 0.11600 0.11969 0.12532 0.12742 0.13112 0.13541 0.14321 0.14742 0.15016 0.15490 0.16054 0.16542 0.16794 0.17131 0.17937 0.18430 0.18705 0.19113 0.19398 0.20396 0.20610 0.20750 0.21246 0.21680 0.21842 0.22238 0.22657 0.23168 0.23621 0.24801 0.25276 0.25364 0.25820 0.26043 0.26574 0.27038 0.27678 0.27861 0.28122 0.28736 0.29754 0.29820 0.30650 0.30872 0.31702 0.32334 0.32941 0.33643 0.33924 0.34108 0.34887 0.34979 0.35422 0.35934 0.37063 0.37545 0.38254 0.38461 0.39048 0.40084 0.40843 0.41321 0.41986 0.43248 0.44738 0.45229 0.45710 0.46723 0.47296 0.48156 0.48621 0.49078 0.50574 0.51222 0.52034 0.53180 0.54309 0.54556 0.55628 0.56085 0.56847 0.57734 0.59535 0.60547 0.60951 0.61867 0.62252 0.63704 0.64265 0.64405 0.65694 0.66666 0.66823 0.67693 0.68106 0.68545 0.69785 0.70171 0.70714 0.71448 0.72151 0.72367 0.72909 0.73882 0.75318 0.77237 0.78691 0.79485 0.83430 0.85496 0.88021 0.88542 0.89895 0.90799 0.91949 0.92915 0.94144 0.95453 0.97062 0.97212 0.99991 1.01029 1.03334 1.03890 1.04687 1.06145 1.06724 1.08030 1.09189 1.10274 1.13635 1.14070 1.16697 1.17580 1.17782 1.19927 1.20701 1.21277 1.22123 1.23295 1.23483 1.26146 1.26356 1.28019 1.28961 1.30009 1.31683 1.33457 1.35473 1.37432 1.39224 1.40342 1.41634 1.43105 1.43996 1.44500 1.46572 1.47968 1.48236 1.49291 1.50662 1.52116 1.52801 1.54147 1.54593 1.55304 1.55608 1.56019 1.57003 1.57343 1.58330 1.58634 1.58833 1.59866 1.60951 1.63320 1.65612 1.66407 1.67258 1.67751 1.68419 1.69193 1.70102 1.71018 1.73088 1.75957 1.76912 1.77761 1.78775 1.80195 1.81106 1.82316 1.83235 1.84392 1.86978 1.88075 1.89342 1.90199 1.92793 1.94831 1.97601 1.98870 2.00593 2.02851 2.04394 2.06030 2.08390 2.08708 2.11134 2.11941 2.13510 2.13810 2.14994 2.16193 2.17612 2.19773 2.21090 2.29683 2.34911 2.39595 2.40296 2.41360 2.42249 2.43159 2.44907 2.46472 2.46797 2.47608 2.48765 2.49430 2.50157 2.50374 2.51778 2.52250 2.52809 2.53402 2.54645 2.55966 2.56981 2.57530 2.58008 2.59207 2.61503 2.62941 2.64226 2.64711 2.67146 2.69547 2.71101 2.73784 2.75661 2.76105 2.77759 2.78998 2.81813 2.84577 2.84904 2.87091 2.87474 2.89250 2.89301 2.91946 2.92642 2.95045 2.95957 2.96109 2.97010 2.98646 2.99311 3.01102 3.02842 3.06037 3.07448 3.08195 3.09299 3.10964 3.12278 3.12821 3.15911 3.21212 3.27518 3.34741 3.38238 3.42862 3.44137 3.46103 3.55470 3.61463 3.62534 3.68144 3.69959 3.75715 3.76299 3.76649 3.77417 3.79276 3.79846 3.80558 3.80963 3.84630 3.87559 3.94505 3.97644 4.01549 4.02099 4.08424 4.15724 4.37224 4.86519 4.99253 5.00167 5.01122 5.03022 5.05470 5.09152 5.10315 5.10858 5.15358 5.23046 5.26616 5.28331 5.47223 5.48168 5.61335 5.80014 7.31943 13.97290 13.99137 14.14380 23.69887 23.86432 23.88526 23.89780 23.92220 23.95075 23.97269 24.21728 35.53505 49.87889 49.89516 49.92268 49.96486 50.04798 163.42026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.345981 -0.167062 -0.196383 -0.204286 -0.152207 -0.348405 -0.096915 -0.602427 1.338116 -0.647844 -0.683576 -0.270200 -0.359457 -0.284334 -0.325079 0.177497 0.197303 0.152145 0.153671 0.179409 0.147327 0.137415 0.179787 0.154025 0.138512 0.171750 0.184547 0.165893 0.178326 0.166289 0.170182 -0.00000 9.11257357e-01 1.61001009e-01 2.96641305e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3162 0.4092 0.0754 2.3533 -86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251 7.0929 -9.4358 2.3430 16.6265 3.3448 -4.7251 47.1456 4.1401 16.4352 6.2353 -30.4330 -26.2714 31.5238 2.5687 -1.2071 -1.3167 -3819.4487 -963.0070 -623.6543 150.0076 -54.2499 34.7032 -14.8071 29.2216 -13.9666 -899.6718 -729.8007 -279.7039 -22.2109 14.6311 8.6868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1087.0509894 3.834E-9 8.018E-6 4.5621629,-5.9850742,1.4229114,12.5835757,-2.9241416,3.889956 C01 [X(C8H16N1O5P1)] -0.9060184 -0.1896425 0.0189102 0.000030976 0.000004881 -0.000016303 0.000018748 0.000008937 0.000000792 -0.000031999 -0.000010036 0.000009960 0.000002583 0.000003217 0.000010813 -0.000003618 -0.000003708 0.000001436 0.000003715 0.000000727 -0.000001188 0.000014162 0.000018147 -0.000013634 -0.000034407 -0.000006849 -0.000003035 0.000004496 -0.000000058 0.000001731 -0.000008796 -0.000015035 0.000015281 0.000006782 -0.000000926 -0.000000703 -0.000007212 -0.000001772 0.000000452 0.000000364 -0.000005341 0.000002414 0.000005091 0.000001524 -0.000004284 -0.000002812 0.000003646 -0.000001121 -0.000001297 0.000001370 -0.000000333 0.000001953 0.000001304 0.000000750 -0.000000353 -0.000001703 0.000003290 -0.000002499 -0.000000088 -0.000001381 0.000000867 -0.000002616 0.000001475 0.000002524 0.000000127 -0.000002794 0.000002417 0.000002912 0.000002687 -0.000000555 0.000000059 -0.000003303 -0.000001268 0.000004214 0.000002053 0.000001659 0.000001201 -0.000002009 0.000000749 -0.000003807 0.000000310 0.000000761 0.000000972 -0.000002634 -0.000002667 -0.000000315 -0.000000600 -0.000002502 0.000000026 -0.000000858 0.000000794 0.000001657 0.000001384 0.000001343 -0.000002666 -0.000000649 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Dicrotophos CONF1 gas EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; Optimization Dicrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 8 14 15 10 10 12 13 9 11 10 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6359 1.5975 1.5915 1.4715 1.3949 1.4448 1.4461 1.2306 1.3739 1.4565 1.4593 1.3384 1.49 1.4875 1.0808 1.0863 1.0944 1.0943 1.0872 1.0968 1.0942 1.0874 1.096 1.0953 1.0923 1.0919 1.088 1.0913 1.0879 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 10 10 12 2 2 9 8 8 10 6 6 7 8 8 8 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 8 14 15 12 13 13 9 11 11 10 16 16 7 9 9 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 99.3704 105.7183 115.1989 102.45 118.2786 113.8752 126.2378 120.5514 122.1195 118.939 125.2162 115.3017 121.3293 109.5831 129.0868 124.2095 118.381 117.4064 121.6594 122.7789 115.5226 110.9171 109.4186 109.3652 108.8768 110.7493 107.4381 109.4521 111.0913 109.3445 108.6762 109.7744 108.4833 111.7797 111.0186 109.2564 108.9553 107.5934 108.1099 109.9367 110.348 106.0594 110.3437 110.0471 110.0217 110.1512 105.8651 110.1287 110.287 110.3023 110.0191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 2 2 11 11 2 2 2 9 9 9 8 8 16 16 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 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 14 14 14 15 15 15 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 10 10 10 10 8 8 8 14 14 14 15 15 15 9 11 26 27 28 29 30 31 6 9 6 9 20 21 22 20 21 22 23 24 25 23 24 25 10 16 10 16 17 18 19 17 18 19 6 7 6 7 174.0177 -80.1136 46.55 -70.5056 -179.0244 54.8587 -48.3602 55.252 -175.8239 13.0496 -166.6576 67.8581 -54.0762 -173.2035 -60.4935 -179.7188 61.3863 -4.0446 173.7418 167.0851 -15.1284 -18.4534 101.5603 -138.7352 169.5565 -70.4299 49.2746 -6.4981 115.3898 -125.4691 164.9177 -73.1944 45.9467 179.621 -1.0329 -0.7344 178.6117 -179.9666 -59.8351 57.5977 0.3556 120.4871 -122.0801 -30.8819 151.3591 149.7661 -27.9929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00095 0.00115 0.00162 0.00173 0.00194 0.00371 0.00430 0.00517 0.00572 0.00861 0.01601 0.01830 0.02196 0.02677 0.05355 0.05553 0.05629 0.06100 0.06133 0.06205 0.06272 0.08515 0.08537 0.08569 0.08608 0.11138 0.11799 0.11890 0.12001 0.12490 0.12527 0.13022 0.13082 0.13904 0.14260 0.14616 0.15051 0.15443 0.16367 0.16642 0.17119 0.17349 0.17482 0.17796 0.17856 0.18681 0.18794 0.18885 0.19201 0.20259 0.21070 0.22266 0.23516 0.25461 0.27360 0.29239 0.31918 0.32119 0.32427 0.32578 0.32665 0.33019 0.33090 0.33412 0.33506 0.33580 0.33800 0.34226 0.34367 0.34661 0.34779 0.35313 0.35456 0.35779 0.36074 0.36445 0.36606 0.38249 0.38531 0.40961 0.43169 0.49180 0.49699 0.63306 0.65130 0.76316 Angle between quadratic step and forces= 84.02 degrees. 1 2 3 0.00270813 0.00000735 0.00000000 0.00000671 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.09138 3.01883 3.00749 2.78069 2.63597 2.73034 2.73283 2.32544 2.59632 2.75246 2.75773 2.52914 2.81572 2.81097 2.04244 2.05287 2.06804 2.06789 2.05459 2.07267 2.06767 2.05483 2.07121 2.06989 2.06415 2.06331 2.05599 2.06231 2.05579 2.06366 1.73434 1.84513 2.01060 1.78809 2.06435 1.98750 2.20327 2.10402 2.13139 2.07588 2.18543 2.01239 2.11760 1.91259 2.25299 2.16787 2.06614 2.04913 2.12336 2.14290 2.01625 1.93587 1.90972 1.90878 1.90026 1.93294 1.87515 1.91030 1.93891 1.90842 1.89676 1.91592 1.89339 1.95092 1.93764 1.90688 1.90163 1.87786 1.88687 1.91876 1.92594 1.85109 1.92586 1.92068 1.92024 1.92250 1.84769 1.92211 1.92487 1.92514 1.92020 3.03718 -1.39825 0.81245 -1.23055 -3.12457 0.95746 -0.84404 0.96433 -3.06871 0.22776 -2.90872 1.18435 -0.94381 -3.02297 -1.05581 -3.13669 1.07139 -0.07059 3.03237 2.91619 -0.26404 -0.32207 1.77256 -2.42139 2.95932 -1.22923 0.86000 -0.11341 2.01393 -2.18985 2.87836 -1.27748 0.80192 3.13498 -0.01803 -0.01282 3.11736 -3.14101 -1.04432 1.00527 0.00621 2.10290 -2.13070 -0.53899 2.64171 2.61391 -0.48857 -0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00002 -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 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00011 0.00004 -0.00002 -0.00009 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00008 0.00004 0.00008 -0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00008 -0.00016 -0.00003 0.00030 0.00002 0.00022 -0.00001 0.00006 -0.00005 0.00003 -0.00006 0.00002 0.00008 -0.00000 -0.00006 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00011 -0.00014 0.00023 0.00012 -0.00006 -0.00005 -0.00006 0.00038 -0.00030 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00041 0.00039 0.00043 -0.00026 -0.00026 -0.00028 -0.00052 -0.00054 -0.00054 -0.00003 -0.00006 0.00079 0.00079 0.00079 -0.00071 -0.00073 -0.00073 -0.00148 -0.00113 0.00287 0.00322 0.00557 0.00556 0.00557 0.00166 0.00166 0.00166 -0.00838 -0.00811 -0.00812 -0.00417 -0.00390 -0.00391 -0.00012 -0.00008 -0.00009 -0.00005 -0.00051 -0.00054 -0.00054 -0.00054 -0.00057 -0.00057 0.00050 0.00015 0.00047 0.00012 -0.00002 0.00011 0.00004 -0.00002 -0.00009 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00008 0.00004 0.00008 -0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00008 -0.00016 -0.00003 0.00030 0.00001 0.00021 -0.00001 0.00006 -0.00005 0.00003 -0.00006 0.00002 0.00008 -0.00000 -0.00006 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00011 -0.00014 0.00023 0.00012 -0.00006 -0.00005 -0.00006 0.00038 -0.00030 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00041 0.00039 0.00043 -0.00026 -0.00026 -0.00028 -0.00052 -0.00054 -0.00054 -0.00003 -0.00006 0.00079 0.00079 0.00079 -0.00071 -0.00073 -0.00073 -0.00148 -0.00113 0.00287 0.00322 0.00557 0.00556 0.00557 0.00166 0.00166 0.00166 -0.00838 -0.00811 -0.00812 -0.00417 -0.00390 -0.00391 -0.00012 -0.00008 -0.00009 -0.00005 -0.00051 -0.00054 -0.00054 -0.00054 -0.00057 -0.00057 0.00050 0.00015 0.00047 0.00012 3.09136 3.01893 3.00753 2.78067 2.63588 2.73038 2.73283 2.32546 2.59633 2.75242 2.75772 2.52918 2.81573 2.81099 2.04245 2.05287 2.06805 2.06790 2.05459 2.07264 2.06775 2.05487 2.07129 2.06979 2.06416 2.06332 2.05600 2.06231 2.05580 2.06367 1.73433 1.84513 2.01060 1.78808 2.06434 1.98752 2.20335 2.10386 2.13136 2.07617 2.18545 2.01261 2.11759 1.91264 2.25294 2.16790 2.06608 2.04915 2.12343 2.14289 2.01619 1.93585 1.90973 1.90876 1.90024 1.93298 1.87516 1.91019 1.93877 1.90865 1.89688 1.91587 1.89335 1.95087 1.93802 1.90659 1.90166 1.87784 1.88683 1.91874 1.92595 1.85109 1.92587 1.92069 1.92023 1.92247 1.84770 1.92213 1.92489 1.92513 1.92019 3.03759 -1.39785 0.81288 -1.23082 -3.12482 0.95719 -0.84457 0.96379 -3.06925 0.22772 -2.90878 1.18514 -0.94302 -3.02218 -1.05652 -3.13741 1.07066 -0.07207 3.03124 2.91906 -0.26082 -0.31651 1.77812 -2.41582 2.96098 -1.22758 0.86166 -0.12179 2.00582 -2.19797 2.87419 -1.28138 0.79801 3.13486 -0.01811 -0.01291 3.11731 -3.14152 -1.04486 1.00473 0.00567 2.10233 -2.13126 -0.53849 2.64186 2.61438 -0.48845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.010913 0.002708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.553929e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 63 63 1249.1887477968 31 31 31 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 -0.0289483008 0.000000 1.635889 0.000000 1.597495 2.465584 0.000000 1.591494 2.572859 2.486175 0.000000 1.471479 2.625100 2.635251 2.567841 0.000000 5.396621 4.333562 6.724006 5.598398 5.557295 0.000000 5.198083 4.767454 6.747657 5.388051 4.804480 2.275244 0.000000 2.705491 1.394893 3.831309 3.373769 3.241528 2.962400 3.631910 0.000000 3.075587 2.382924 4.524796 3.417783 3.209740 2.389349 2.421036 1.338363 0.000000 4.554213 3.778099 6.006569 4.789931 4.515465 1.230572 1.373914 2.498484 1.487499 0.000000 3.937458 2.357780 4.713219 4.686312 4.533930 3.024504 4.385531 1.490015 2.554605 3.115024 0.000000 6.645574 6.132071 8.189783 6.760224 6.246670 2.735264 1.456538 4.904506 3.771559 2.438396 5.410646 0.000000 4.926864 4.924179 6.488173 5.205480 4.162020 3.624955 1.459328 4.088147 2.879637 2.515887 5.101652 2.463333 0.000000 2.643108 3.092566 1.444836 3.871153 3.247521 7.325069 7.411427 4.379866 5.246829 6.661163 4.955820 8.837254 7.120890 0.000000 2.659247 3.045785 3.011886 1.446149 3.916092 5.936475 6.181215 3.840453 4.103122 5.378332 4.882649 7.460692 6.269713 4.395269 0.000000 2.649306 2.588669 4.226146 2.773046 2.593726 3.276504 2.645322 2.081952 1.080813 2.204736 3.497637 4.064855 2.628520 5.113499 3.712273 0.000000 4.799483 3.305271 5.726165 5.443027 5.227796 2.286389 3.971929 2.134485 2.721800 2.713395 1.086330 4.765195 4.917007 5.990342 5.659048 3.787698 0.000000 4.233588 2.611140 4.777476 4.775161 5.116396 3.599723 5.194813 2.121794 3.241889 3.852286 1.094357 6.177127 5.981303 5.087628 4.643986 4.101321 1.773976 0.000000 4.088742 2.592897 4.639991 5.136422 4.565425 3.882391 5.009900 2.121062 3.249048 3.874705 1.094283 6.055509 5.543736 4.557303 5.444042 4.095610 1.794399 1.764317 0.000000 6.988574 6.282032 8.486804 7.015112 6.801726 2.321825 2.087663 4.977306 3.967931 2.515056 5.283422 1.087241 3.378874 9.166217 7.520678 4.431186 4.519530 5.918743 6.035291 0.000000 7.178846 6.620857 8.685961 7.491527 6.654270 3.266242 2.115245 5.375431 4.361259 3.052289 5.727716 1.096809 2.829952 9.182499 8.268651 4.728753 5.014095 6.589477 6.218412 1.774487 0.000000 7.106885 6.795729 8.690667 7.055986 6.630846 3.661826 2.091532 5.664830 4.423357 3.247581 6.332084 1.094163 2.644956 9.433706 7.790599 4.483864 5.758259 7.063180 7.005992 1.784439 1.777950 0.000000 3.981434 4.118532 5.505310 4.451618 3.110406 3.863920 2.118858 3.494926 2.452204 2.660200 4.637320 3.390859 1.087368 6.086551 5.626259 2.051877 4.669738 5.527474 4.962941 4.195568 3.714751 3.697394 0.000000 5.259629 5.485058 6.836053 5.254408 4.497082 4.292379 2.116200 4.771581 3.489175 3.207192 5.913289 2.850799 1.096036 7.617708 6.315835 2.976537 5.773723 6.701007 6.437089 3.743179 3.398178 2.607894 1.777055 0.000000 5.727775 5.703302 7.232864 6.171685 4.804041 4.209268 2.093736 4.844891 3.752753 3.240864 5.699819 2.622642 1.095337 7.710667 7.287810 3.617925 5.427712 6.664497 6.006018 3.663669 2.561233 2.784912 1.761288 1.774093 0.000000 2.965712 2.800882 2.087331 4.272502 3.660447 6.869985 7.229357 3.964522 5.023673 6.352329 4.237675 8.603313 7.115428 1.092302 4.659084 5.119471 5.279835 4.330727 3.712697 8.849074 8.897245 9.303537 6.130601 7.733507 7.675667 0.000000 2.870412 3.533566 2.092080 4.245621 2.940644 7.508656 7.316050 4.670981 5.373067 6.733957 5.337744 8.737414 6.843268 1.091856 5.050162 5.160260 6.294301 5.668316 4.860485 9.183880 8.997013 9.300383 5.770315 7.350230 7.317810 1.792907 0.000000 3.519192 4.023208 2.034937 4.502783 4.188469 8.318809 8.459697 5.358044 6.254122 7.686680 5.863197 9.890063 8.163376 1.087981 4.827553 6.091230 6.924435 5.861260 5.456587 10.197564 10.258734 10.469881 7.126409 8.612870 8.768997 1.786499 1.785857 0.000000 2.936994 3.391226 2.672098 2.090390 4.285860 6.798762 7.122679 4.439464 4.924902 6.271461 5.332530 8.438996 7.161918 3.975594 1.091326 4.585200 6.223067 4.995222 5.739423 8.506011 9.199124 8.811733 6.428834 7.258114 8.139064 4.308857 4.760892 4.182906 0.000000 3.526967 4.027366 3.960685 2.033467 4.596895 6.370235 6.485872 4.649958 4.673387 5.807338 5.740207 7.679333 6.560054 5.381906 1.087879 4.164365 6.412492 5.497535 6.394581 7.721506 8.572319 7.875049 6.029071 6.431308 7.619182 5.719504 5.979486 5.760272 1.788226 0.000000 2.943356 2.710362 3.433885 2.090657 4.248383 5.190256 5.792041 3.262896 3.650551 4.817715 4.111446 7.003327 6.123528 4.665916 1.092043 3.535096 4.833249 3.747625 4.789762 6.933394 7.808536 7.432789 5.564883 6.282158 7.141713 4.675380 5.381364 5.187524 1.791809 1.785897 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8626,-.5703,-.1051;1.1736,.9132,-.1286;3.3928,-.1494,-.288;1.8161,-1.0434,1.4137;1.2894,-1.5423,-1.0495;-3.0678,1.5376,.5037;-3.335,-.6361,-.1132;-.194,1.1873,-.1243;-1.0933,.2372,.1581;-2.5637,.4601,.1888;-.4177,2.6184,-.474;-4.7815,-.5406,.0283;-2.8495,-1.8581,-.7462;3.8657,.3703,-1.5505;2.2497,-.1907,2.4983;-.737,-.7612,.3687;-1.4777,2.856,-.4765;.0862,3.2552,.2596;.0287,2.8272,-1.451;-5.0279,.3037,.6673;-5.2647,-.3966,-.9458;-5.1641,-1.4647,.472;-1.813,-1.7648,-1.0614;-2.9399,-2.7146,-.0684;-3.4496,-2.0655,-1.6388;3.4231,1.3509,-1.7389;3.62,-.3191,-2.3608;4.9455,.4609,-1.4531;3.302,.0705,2.3735;2.1105,-.7718,3.4073;1.6369,.7124,2.5344; 0.9501031 0.2816252 0.2657454 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= 434 RedAO= T EigKep= 2.30D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 448 448 448 448 448 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.05098937270 -1087.05098937 1 1.083643199003e+03 -5.055969239176e+03 1.636115251304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9603 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4500834411. 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= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.43D-14 1.04D-09 XBig12= 1.23D+02 4.82D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.43D-14 1.04D-09 XBig12= 3.26D+01 9.76D-01. 93 vectors produced by pass 2 Test12= 2.43D-14 1.04D-09 XBig12= 2.41D-01 7.59D-02. 93 vectors produced by pass 3 Test12= 2.43D-14 1.04D-09 XBig12= 1.32D-03 3.82D-03. 93 vectors produced by pass 4 Test12= 2.43D-14 1.04D-09 XBig12= 3.48D-06 1.20D-04. 74 vectors produced by pass 5 Test12= 2.43D-14 1.04D-09 XBig12= 5.36D-09 4.86D-06. 20 vectors produced by pass 6 Test12= 2.43D-14 1.04D-09 XBig12= 6.27D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.04D-09 XBig12= 7.40D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.945 14.536 141.632 -2.103 2.885 119.165 211.755 22.199 212.461 -2.596 7.508 168.610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9233.300S 2024-09-19T17:47:04.000 -77.20940 -19.17943 -19.17260 -19.17176 -19.09829 -19.07954 -14.34310 -10.27210 -10.26322 -10.24545 -10.24394 -10.20425 -10.19586 -10.17633 -10.17246 -6.68987 -4.85259 -4.85200 -4.85005 -1.12436 -1.06754 -1.05815 -1.03361 -0.98691 -0.93362 -0.81028 -0.75061 -0.73763 -0.72283 -0.72006 -0.69100 -0.64667 -0.57879 -0.55878 -0.54423 -0.52016 -0.50817 -0.49815 -0.48650 -0.48161 -0.47689 -0.46608 -0.46367 -0.45456 -0.44148 -0.42696 -0.41301 -0.40682 -0.40326 -0.39920 -0.39586 -0.39267 -0.38082 -0.37591 -0.37267 -0.36081 -0.34627 -0.33290 -0.32238 -0.31006 -0.26678 -0.24899 -0.24283 -0.03215 -0.00605 0.00466 0.00635 0.01296 0.02043 0.02958 0.03504 0.03952 0.04369 0.04720 0.04867 0.05104 0.06038 0.06532 0.07045 0.07302 0.07696 0.08130 0.08312 0.08943 0.09060 0.09242 0.09761 0.10169 0.10675 0.11329 0.11600 0.11969 0.12532 0.12742 0.13112 0.13541 0.14321 0.14742 0.15016 0.15490 0.16054 0.16542 0.16794 0.17131 0.17937 0.18430 0.18705 0.19113 0.19398 0.20396 0.20610 0.20750 0.21246 0.21680 0.21842 0.22238 0.22657 0.23168 0.23621 0.24801 0.25276 0.25364 0.25820 0.26043 0.26574 0.27038 0.27678 0.27861 0.28122 0.28736 0.29754 0.29820 0.30650 0.30872 0.31702 0.32334 0.32941 0.33643 0.33924 0.34108 0.34887 0.34979 0.35422 0.35934 0.37063 0.37545 0.38254 0.38461 0.39048 0.40084 0.40843 0.41321 0.41986 0.43248 0.44738 0.45229 0.45710 0.46723 0.47296 0.48156 0.48621 0.49078 0.50574 0.51222 0.52034 0.53180 0.54309 0.54556 0.55628 0.56085 0.56847 0.57734 0.59535 0.60547 0.60951 0.61867 0.62252 0.63704 0.64265 0.64405 0.65694 0.66666 0.66823 0.67693 0.68106 0.68545 0.69785 0.70171 0.70714 0.71448 0.72151 0.72367 0.72909 0.73882 0.75318 0.77237 0.78691 0.79485 0.83430 0.85496 0.88021 0.88542 0.89895 0.90799 0.91949 0.92915 0.94144 0.95453 0.97062 0.97212 0.99991 1.01029 1.03334 1.03890 1.04687 1.06145 1.06724 1.08030 1.09189 1.10274 1.13635 1.14070 1.16697 1.17580 1.17782 1.19927 1.20701 1.21277 1.22123 1.23295 1.23483 1.26146 1.26356 1.28019 1.28961 1.30009 1.31683 1.33457 1.35473 1.37432 1.39224 1.40342 1.41634 1.43105 1.43996 1.44500 1.46572 1.47968 1.48236 1.49291 1.50662 1.52116 1.52801 1.54147 1.54593 1.55304 1.55608 1.56019 1.57003 1.57343 1.58330 1.58634 1.58833 1.59866 1.60951 1.63320 1.65612 1.66407 1.67258 1.67751 1.68419 1.69193 1.70102 1.71018 1.73088 1.75957 1.76912 1.77761 1.78775 1.80195 1.81106 1.82316 1.83235 1.84392 1.86978 1.88075 1.89342 1.90199 1.92793 1.94831 1.97601 1.98870 2.00593 2.02851 2.04394 2.06030 2.08390 2.08708 2.11134 2.11941 2.13510 2.13810 2.14994 2.16193 2.17612 2.19773 2.21090 2.29683 2.34911 2.39595 2.40296 2.41360 2.42249 2.43159 2.44907 2.46472 2.46797 2.47608 2.48765 2.49430 2.50157 2.50374 2.51778 2.52250 2.52809 2.53402 2.54645 2.55966 2.56981 2.57530 2.58008 2.59207 2.61503 2.62941 2.64226 2.64711 2.67146 2.69547 2.71101 2.73784 2.75661 2.76105 2.77759 2.78998 2.81813 2.84577 2.84904 2.87091 2.87474 2.89250 2.89301 2.91946 2.92642 2.95045 2.95957 2.96109 2.97010 2.98646 2.99311 3.01102 3.02842 3.06037 3.07448 3.08195 3.09299 3.10964 3.12278 3.12821 3.15911 3.21212 3.27518 3.34741 3.38238 3.42862 3.44137 3.46103 3.55470 3.61463 3.62534 3.68144 3.69959 3.75715 3.76299 3.76649 3.77417 3.79276 3.79846 3.80558 3.80963 3.84630 3.87559 3.94505 3.97644 4.01549 4.02099 4.08424 4.15724 4.37224 4.86519 4.99253 5.00167 5.01122 5.03022 5.05470 5.09152 5.10315 5.10858 5.15358 5.23046 5.26616 5.28331 5.47223 5.48168 5.61335 5.80014 7.31943 13.97290 13.99137 14.14380 23.69887 23.86432 23.88526 23.89780 23.92220 23.95075 23.97269 24.21728 35.53505 49.87889 49.89516 49.92268 49.96486 50.04798 163.42026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.345981 -0.167062 -0.196383 -0.204286 -0.152207 -0.348404 -0.096915 -0.602427 1.338116 -0.647844 -0.683576 -0.270200 -0.359457 -0.284334 -0.325079 0.177497 0.197303 0.152145 0.153671 0.179409 0.147327 0.137415 0.179787 0.154025 0.138512 0.171750 0.184547 0.165893 0.178326 0.166289 0.170182 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O O O N C C C C C C C C 0.345981 -0.167062 -0.196383 -0.204286 -0.152207 -0.348404 -0.096915 -0.602427 1.515614 -0.647844 -0.180457 0.193950 0.112866 0.237855 0.189719 0.00000 9.11257469e-01 1.61001805e-01 2.96644320e-02 1.74944739e+02 1.45360166e+01 1.41631616e+02 -2.10282971e+00 2.88479046e+00 1.19165050e+02 -3.8068 -2.3695 0.0015 0.0016 0.0021 0.3918 18.2936 23.0047 38.9552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2752 23.0039 38.9483 50.1746 64.7498 74.4890 82.9289 98.1672 112.1541 122.9518 130.7611 146.5360 160.9376 175.2289 214.0304 227.1184 257.4184 285.9540 315.2962 349.3132 359.1039 396.1142 407.4982 448.3733 490.8829 500.2874 518.5610 534.3962 642.7565 719.1547 731.0228 791.4118 835.8666 866.8779 869.9916 918.0349 1021.1360 1050.4566 1059.6150 1068.5337 1074.3760 1079.7793 1122.8808 1139.9181 1164.5956 1172.1096 1174.9482 1193.6496 1197.1388 1209.8652 1275.8775 1297.7364 1377.2522 1410.8936 1436.8829 1447.3482 1468.0508 1474.2015 1474.9992 1475.3179 1486.8569 1489.6907 1492.5808 1493.1528 1499.9897 1501.5366 1504.4087 1509.1942 1535.3260 1667.6243 1716.8337 3000.8932 3006.8824 3028.6879 3035.9067 3039.3745 3048.1454 3057.8555 3077.6794 3112.5953 3117.3387 3144.0437 3146.0503 3148.9073 3151.2903 3166.7687 3202.4904 3.8789 4.0523 2.0476 3.4956 2.4128 2.0606 3.3712 2.0735 1.0710 1.4728 1.0776 1.3230 2.4453 4.0766 3.8855 3.0126 2.9228 7.0901 3.4945 4.4146 6.4482 4.3271 4.8173 4.1284 5.5205 4.8475 3.0042 7.8706 5.0342 6.5492 4.4395 6.6132 8.0601 5.1671 1.7680 4.1805 2.9859 1.9403 9.9169 1.5193 5.4055 1.3992 1.2449 2.0657 1.4053 1.2593 1.2575 1.4033 1.3653 3.1028 5.0042 15.0797 1.5789 1.5634 1.2805 1.4313 1.1013 1.1438 1.1604 1.1523 1.0520 1.0686 1.0445 1.0454 1.0470 1.0471 1.0646 1.0458 1.2627 8.5125 7.5086 1.0416 1.0422 1.0399 1.0302 1.0299 1.1029 1.0982 1.0996 1.1083 1.1080 1.0969 1.1053 1.1059 1.0968 1.0981 1.0893 0.0008 0.0013 0.0018 0.0052 0.0060 0.0067 0.0137 0.0118 0.0079 0.0131 0.0109 0.0167 0.0373 0.0737 0.1049 0.0916 0.1141 0.3416 0.2047 0.3174 0.4899 0.4000 0.4713 0.4890 0.7838 0.7148 0.4760 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 63 63 1249.1887477968 31 31 31 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 -0.0289483008 0.000000 1.635889 0.000000 1.597495 2.465584 0.000000 1.591494 2.572859 2.486175 0.000000 1.471479 2.625100 2.635251 2.567841 0.000000 5.396621 4.333562 6.724006 5.598398 5.557295 0.000000 5.198083 4.767454 6.747657 5.388051 4.804480 2.275244 0.000000 2.705491 1.394893 3.831309 3.373769 3.241528 2.962400 3.631910 0.000000 3.075587 2.382924 4.524796 3.417783 3.209740 2.389349 2.421036 1.338363 0.000000 4.554213 3.778099 6.006569 4.789931 4.515465 1.230572 1.373914 2.498484 1.487499 0.000000 3.937458 2.357780 4.713219 4.686312 4.533930 3.024504 4.385531 1.490015 2.554605 3.115024 0.000000 6.645574 6.132071 8.189783 6.760224 6.246670 2.735264 1.456538 4.904506 3.771559 2.438396 5.410646 0.000000 4.926864 4.924179 6.488173 5.205480 4.162020 3.624955 1.459328 4.088147 2.879637 2.515887 5.101652 2.463333 0.000000 2.643108 3.092566 1.444836 3.871153 3.247521 7.325069 7.411427 4.379866 5.246829 6.661163 4.955820 8.837254 7.120890 0.000000 2.659247 3.045785 3.011886 1.446149 3.916092 5.936475 6.181215 3.840453 4.103122 5.378332 4.882649 7.460692 6.269713 4.395269 0.000000 2.649306 2.588669 4.226146 2.773046 2.593726 3.276504 2.645322 2.081952 1.080813 2.204736 3.497637 4.064855 2.628520 5.113499 3.712273 0.000000 4.799483 3.305271 5.726165 5.443027 5.227796 2.286389 3.971929 2.134485 2.721800 2.713395 1.086330 4.765195 4.917007 5.990342 5.659048 3.787698 0.000000 4.233588 2.611140 4.777476 4.775161 5.116396 3.599723 5.194813 2.121794 3.241889 3.852286 1.094357 6.177127 5.981303 5.087628 4.643986 4.101321 1.773976 0.000000 4.088742 2.592897 4.639991 5.136422 4.565425 3.882391 5.009900 2.121062 3.249048 3.874705 1.094283 6.055509 5.543736 4.557303 5.444042 4.095610 1.794399 1.764317 0.000000 6.988574 6.282032 8.486804 7.015112 6.801726 2.321825 2.087663 4.977306 3.967931 2.515056 5.283422 1.087241 3.378874 9.166217 7.520678 4.431186 4.519530 5.918743 6.035291 0.000000 7.178846 6.620857 8.685961 7.491527 6.654270 3.266242 2.115245 5.375431 4.361259 3.052289 5.727716 1.096809 2.829952 9.182499 8.268651 4.728753 5.014095 6.589477 6.218412 1.774487 0.000000 7.106885 6.795729 8.690667 7.055986 6.630846 3.661826 2.091532 5.664830 4.423357 3.247581 6.332084 1.094163 2.644956 9.433706 7.790599 4.483864 5.758259 7.063180 7.005992 1.784439 1.777950 0.000000 3.981434 4.118532 5.505310 4.451618 3.110406 3.863920 2.118858 3.494926 2.452204 2.660200 4.637320 3.390859 1.087368 6.086551 5.626259 2.051877 4.669738 5.527474 4.962941 4.195568 3.714751 3.697394 0.000000 5.259629 5.485058 6.836053 5.254408 4.497082 4.292379 2.116200 4.771581 3.489175 3.207192 5.913289 2.850799 1.096036 7.617708 6.315835 2.976537 5.773723 6.701007 6.437089 3.743179 3.398178 2.607894 1.777055 0.000000 5.727775 5.703302 7.232864 6.171685 4.804041 4.209268 2.093736 4.844891 3.752753 3.240864 5.699819 2.622642 1.095337 7.710667 7.287810 3.617925 5.427712 6.664497 6.006018 3.663669 2.561233 2.784912 1.761288 1.774093 0.000000 2.965712 2.800882 2.087331 4.272502 3.660447 6.869985 7.229357 3.964522 5.023673 6.352329 4.237675 8.603313 7.115428 1.092302 4.659084 5.119471 5.279835 4.330727 3.712697 8.849074 8.897245 9.303537 6.130601 7.733507 7.675667 0.000000 2.870412 3.533566 2.092080 4.245621 2.940644 7.508656 7.316050 4.670981 5.373067 6.733957 5.337744 8.737414 6.843268 1.091856 5.050162 5.160260 6.294301 5.668316 4.860485 9.183880 8.997013 9.300383 5.770315 7.350230 7.317810 1.792907 0.000000 3.519192 4.023208 2.034937 4.502783 4.188469 8.318809 8.459697 5.358044 6.254122 7.686680 5.863197 9.890063 8.163376 1.087981 4.827553 6.091230 6.924435 5.861260 5.456587 10.197564 10.258734 10.469881 7.126409 8.612870 8.768997 1.786499 1.785857 0.000000 2.936994 3.391226 2.672098 2.090390 4.285860 6.798762 7.122679 4.439464 4.924902 6.271461 5.332530 8.438996 7.161918 3.975594 1.091326 4.585200 6.223067 4.995222 5.739423 8.506011 9.199124 8.811733 6.428834 7.258114 8.139064 4.308857 4.760892 4.182906 0.000000 3.526967 4.027366 3.960685 2.033467 4.596895 6.370235 6.485872 4.649958 4.673387 5.807338 5.740207 7.679333 6.560054 5.381906 1.087879 4.164365 6.412492 5.497535 6.394581 7.721506 8.572319 7.875049 6.029071 6.431308 7.619182 5.719504 5.979486 5.760272 1.788226 0.000000 2.943356 2.710362 3.433885 2.090657 4.248383 5.190256 5.792041 3.262896 3.650551 4.817715 4.111446 7.003327 6.123528 4.665916 1.092043 3.535096 4.833249 3.747625 4.789762 6.933394 7.808536 7.432789 5.564883 6.282158 7.141713 4.675380 5.381364 5.187524 1.791809 1.785897 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8626,-.5703,-.1051;1.1736,.9132,-.1286;3.3928,-.1494,-.288;1.8161,-1.0434,1.4137;1.2894,-1.5423,-1.0495;-3.0678,1.5376,.5037;-3.335,-.6361,-.1132;-.194,1.1873,-.1243;-1.0933,.2372,.1581;-2.5637,.4601,.1888;-.4177,2.6184,-.474;-4.7815,-.5406,.0283;-2.8495,-1.8581,-.7462;3.8657,.3703,-1.5505;2.2497,-.1907,2.4983;-.737,-.7612,.3687;-1.4777,2.856,-.4765;.0862,3.2552,.2596;.0287,2.8272,-1.451;-5.0279,.3037,.6673;-5.2647,-.3966,-.9458;-5.1641,-1.4647,.472;-1.813,-1.7648,-1.0614;-2.9399,-2.7146,-.0684;-3.4496,-2.0655,-1.6388;3.4231,1.3509,-1.7389;3.62,-.3191,-2.3608;4.9455,.4609,-1.4531;3.302,.0705,2.3735;2.1105,-.7718,3.4073;1.6369,.7124,2.5344; 0.9501031 0.2816252 0.2657454 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= 434 RedAO= T EigKep= 2.30D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 448 448 448 448 448 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.05098937278 -1087.05098937276 0.000000000027 -1087.05098937 2 1.083643199556e+03 -5.055969239874e+03 1.636115251449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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. PT158.400S 2024-09-19T17:47:25.000 -77.20940 -19.17943 -19.17260 -19.17176 -19.09829 -19.07954 -14.34310 -10.27210 -10.26322 -10.24545 -10.24394 -10.20425 -10.19586 -10.17633 -10.17246 -6.68987 -4.85259 -4.85200 -4.85005 -1.12436 -1.06754 -1.05815 -1.03361 -0.98691 -0.93362 -0.81028 -0.75061 -0.73763 -0.72283 -0.72006 -0.69100 -0.64667 -0.57879 -0.55878 -0.54423 -0.52016 -0.50817 -0.49815 -0.48650 -0.48161 -0.47689 -0.46608 -0.46367 -0.45456 -0.44148 -0.42696 -0.41301 -0.40682 -0.40326 -0.39920 -0.39586 -0.39267 -0.38082 -0.37591 -0.37267 -0.36081 -0.34627 -0.33290 -0.32238 -0.31006 -0.26678 -0.24899 -0.24283 -0.03215 -0.00605 0.00466 0.00635 0.01296 0.02043 0.02958 0.03504 0.03952 0.04369 0.04720 0.04867 0.05104 0.06038 0.06532 0.07045 0.07302 0.07696 0.08130 0.08312 0.08943 0.09060 0.09242 0.09761 0.10169 0.10675 0.11329 0.11600 0.11969 0.12532 0.12742 0.13112 0.13541 0.14321 0.14742 0.15016 0.15490 0.16054 0.16542 0.16794 0.17131 0.17937 0.18430 0.18705 0.19113 0.19398 0.20396 0.20610 0.20750 0.21246 0.21680 0.21842 0.22238 0.22657 0.23168 0.23621 0.24801 0.25276 0.25364 0.25820 0.26043 0.26574 0.27038 0.27678 0.27861 0.28122 0.28736 0.29754 0.29820 0.30650 0.30872 0.31702 0.32334 0.32941 0.33643 0.33924 0.34108 0.34887 0.34979 0.35422 0.35934 0.37063 0.37545 0.38254 0.38461 0.39048 0.40084 0.40843 0.41321 0.41986 0.43248 0.44738 0.45229 0.45710 0.46723 0.47296 0.48156 0.48621 0.49078 0.50574 0.51222 0.52034 0.53180 0.54309 0.54556 0.55628 0.56085 0.56847 0.57734 0.59535 0.60547 0.60951 0.61867 0.62252 0.63704 0.64265 0.64405 0.65694 0.66666 0.66823 0.67693 0.68106 0.68545 0.69785 0.70171 0.70714 0.71448 0.72151 0.72367 0.72909 0.73882 0.75318 0.77237 0.78691 0.79485 0.83430 0.85496 0.88021 0.88542 0.89895 0.90799 0.91949 0.92915 0.94144 0.95453 0.97062 0.97212 0.99991 1.01029 1.03334 1.03890 1.04687 1.06145 1.06724 1.08030 1.09189 1.10274 1.13635 1.14070 1.16697 1.17580 1.17782 1.19927 1.20701 1.21277 1.22123 1.23295 1.23483 1.26146 1.26356 1.28019 1.28961 1.30009 1.31683 1.33457 1.35473 1.37432 1.39224 1.40342 1.41634 1.43105 1.43996 1.44500 1.46572 1.47968 1.48236 1.49291 1.50662 1.52116 1.52801 1.54147 1.54593 1.55304 1.55608 1.56019 1.57003 1.57343 1.58330 1.58634 1.58833 1.59866 1.60951 1.63320 1.65612 1.66407 1.67258 1.67751 1.68419 1.69193 1.70102 1.71018 1.73088 1.75957 1.76912 1.77761 1.78775 1.80195 1.81106 1.82316 1.83235 1.84392 1.86978 1.88075 1.89342 1.90199 1.92793 1.94831 1.97601 1.98870 2.00593 2.02851 2.04394 2.06030 2.08390 2.08708 2.11134 2.11941 2.13510 2.13810 2.14994 2.16193 2.17612 2.19773 2.21090 2.29683 2.34911 2.39595 2.40296 2.41360 2.42249 2.43159 2.44907 2.46472 2.46797 2.47608 2.48765 2.49430 2.50157 2.50374 2.51778 2.52250 2.52809 2.53402 2.54645 2.55966 2.56981 2.57530 2.58008 2.59207 2.61503 2.62941 2.64226 2.64711 2.67146 2.69547 2.71101 2.73784 2.75661 2.76105 2.77759 2.78998 2.81813 2.84577 2.84904 2.87091 2.87474 2.89250 2.89301 2.91946 2.92642 2.95045 2.95957 2.96109 2.97010 2.98646 2.99311 3.01102 3.02842 3.06037 3.07448 3.08195 3.09299 3.10964 3.12278 3.12821 3.15911 3.21212 3.27518 3.34741 3.38238 3.42862 3.44137 3.46103 3.55470 3.61463 3.62534 3.68144 3.69959 3.75715 3.76299 3.76649 3.77417 3.79276 3.79846 3.80558 3.80963 3.84630 3.87559 3.94505 3.97644 4.01549 4.02099 4.08424 4.15724 4.37224 4.86519 4.99253 5.00167 5.01122 5.03022 5.05470 5.09152 5.10315 5.10858 5.15358 5.23046 5.26616 5.28331 5.47223 5.48168 5.61335 5.80014 7.31943 13.97290 13.99137 14.14380 23.69887 23.86432 23.88526 23.89780 23.92220 23.95075 23.97269 24.21728 35.53505 49.87889 49.89516 49.92268 49.96486 50.04798 163.42026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.345981 -0.167062 -0.196383 -0.204286 -0.152207 -0.348405 -0.096915 -0.602427 1.338116 -0.647844 -0.683576 -0.270200 -0.359457 -0.284334 -0.325079 0.177497 0.197303 0.152145 0.153671 0.179409 0.147327 0.137415 0.179787 0.154025 0.138512 0.171750 0.184547 0.165893 0.178326 0.166289 0.170182 -0.00000 2.3162 0.4092 0.0754 2.3533 -86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251 7.0929 -9.4358 2.3430 16.6265 3.3448 -4.7251 47.1456 4.1401 16.4352 6.2353 -30.4330 -26.2714 31.5238 2.5687 -1.2071 -1.3167 -3819.4487 -963.0070 -623.6543 150.0075 -54.2499 34.7032 -14.8071 29.2216 -13.9666 -899.6718 -729.8007 -279.7039 -22.2109 14.6311 8.6868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Dicrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.0509894 RMSD=5.626e-09 Dipole=-0.9060184,-0.1896428,0.0189103 Quadrupole=4.5621629,-5.9850741,1.4229112,12.5835752,-2.9241411,3.889956 PG=C01 [X(C8H16N1O5P1)] 0 -1.8905181416 0.5595808888 -0.1892578635 0 -1.1540184092 -0.9007526631 -0.1556902261 0 -3.4028219543 0.0837265998 -0.3854432637 0 -1.8866920627 1.0790676641 1.3150597463 0 -1.3316699359 1.5210952899 -1.1528075637 0 3.0931295167 -1.3674247306 0.5679873508 0 3.3016555432 0.7943901664 -0.1101057693 0 0.2214475057 -1.1299277497 -0.1196539089 0 1.0845619847 -0.1430083332 0.1491191114 0 2.5605416663 -0.3168001035 0.2118350662 0 0.4970996833 -2.5627294119 -0.4217111331 0 4.747676435 0.7503699259 0.0589772484 0 2.7888302356 1.9804475938 -0.7882777907 0 -3.8358874435 -0.4884945295 -1.6394641042 0 -2.3123943511 0.2454945059 2.4174578398 0 0.6926095994 0.849100759 0.3230406024 0 1.5640677852 -2.7656230374 -0.3987526268 0 0.0006717621 -3.1934297202 0.3221936819 0 0.075437217 -2.8150685603 -1.3994535362 0 5.0093454736 -0.066073183 0.7275897747 0 5.2527982938 0.5931478126 -0.9018160082 0 5.0923054608 1.699279295 0.4808704666 0 1.7617225882 1.8441281541 -1.1181800568 0 2.8393817293 2.8593279595 -0.1353549905 0 3.3980103975 2.1805392758 -1.6763237473 0 -3.358734291 -1.4594145382 -1.7903349632 0 -3.5977473244 0.1840135346 -2.4660066014 0 -4.9138316663 -0.6113380044 -1.5579199187 0 -3.3532960629 -0.0534192239 2.2826733027 0 -2.2084042189 0.8577214253 3.3106791514 0 -1.6716665161 -0.635718066 2.4915460821 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dicrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 682 449 63 63 1249.1887477968 31 31 31 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 -0.0289483008 0.000000 1.635889 0.000000 1.597495 2.465584 0.000000 1.591494 2.572859 2.486175 0.000000 1.471479 2.625100 2.635251 2.567841 0.000000 5.396621 4.333562 6.724006 5.598398 5.557295 0.000000 5.198083 4.767454 6.747657 5.388051 4.804480 2.275244 0.000000 2.705491 1.394893 3.831309 3.373769 3.241528 2.962400 3.631910 0.000000 3.075587 2.382924 4.524796 3.417783 3.209740 2.389349 2.421036 1.338363 0.000000 4.554213 3.778099 6.006569 4.789931 4.515465 1.230572 1.373914 2.498484 1.487499 0.000000 3.937458 2.357780 4.713219 4.686312 4.533930 3.024504 4.385531 1.490015 2.554605 3.115024 0.000000 6.645574 6.132071 8.189783 6.760224 6.246670 2.735264 1.456538 4.904506 3.771559 2.438396 5.410646 0.000000 4.926864 4.924179 6.488173 5.205480 4.162020 3.624955 1.459328 4.088147 2.879637 2.515887 5.101652 2.463333 0.000000 2.643108 3.092566 1.444836 3.871153 3.247521 7.325069 7.411427 4.379866 5.246829 6.661163 4.955820 8.837254 7.120890 0.000000 2.659247 3.045785 3.011886 1.446149 3.916092 5.936475 6.181215 3.840453 4.103122 5.378332 4.882649 7.460692 6.269713 4.395269 0.000000 2.649306 2.588669 4.226146 2.773046 2.593726 3.276504 2.645322 2.081952 1.080813 2.204736 3.497637 4.064855 2.628520 5.113499 3.712273 0.000000 4.799483 3.305271 5.726165 5.443027 5.227796 2.286389 3.971929 2.134485 2.721800 2.713395 1.086330 4.765195 4.917007 5.990342 5.659048 3.787698 0.000000 4.233588 2.611140 4.777476 4.775161 5.116396 3.599723 5.194813 2.121794 3.241889 3.852286 1.094357 6.177127 5.981303 5.087628 4.643986 4.101321 1.773976 0.000000 4.088742 2.592897 4.639991 5.136422 4.565425 3.882391 5.009900 2.121062 3.249048 3.874705 1.094283 6.055509 5.543736 4.557303 5.444042 4.095610 1.794399 1.764317 0.000000 6.988574 6.282032 8.486804 7.015112 6.801726 2.321825 2.087663 4.977306 3.967931 2.515056 5.283422 1.087241 3.378874 9.166217 7.520678 4.431186 4.519530 5.918743 6.035291 0.000000 7.178846 6.620857 8.685961 7.491527 6.654270 3.266242 2.115245 5.375431 4.361259 3.052289 5.727716 1.096809 2.829952 9.182499 8.268651 4.728753 5.014095 6.589477 6.218412 1.774487 0.000000 7.106885 6.795729 8.690667 7.055986 6.630846 3.661826 2.091532 5.664830 4.423357 3.247581 6.332084 1.094163 2.644956 9.433706 7.790599 4.483864 5.758259 7.063180 7.005992 1.784439 1.777950 0.000000 3.981434 4.118532 5.505310 4.451618 3.110406 3.863920 2.118858 3.494926 2.452204 2.660200 4.637320 3.390859 1.087368 6.086551 5.626259 2.051877 4.669738 5.527474 4.962941 4.195568 3.714751 3.697394 0.000000 5.259629 5.485058 6.836053 5.254408 4.497082 4.292379 2.116200 4.771581 3.489175 3.207192 5.913289 2.850799 1.096036 7.617708 6.315835 2.976537 5.773723 6.701007 6.437089 3.743179 3.398178 2.607894 1.777055 0.000000 5.727775 5.703302 7.232864 6.171685 4.804041 4.209268 2.093736 4.844891 3.752753 3.240864 5.699819 2.622642 1.095337 7.710667 7.287810 3.617925 5.427712 6.664497 6.006018 3.663669 2.561233 2.784912 1.761288 1.774093 0.000000 2.965712 2.800882 2.087331 4.272502 3.660447 6.869985 7.229357 3.964522 5.023673 6.352329 4.237675 8.603313 7.115428 1.092302 4.659084 5.119471 5.279835 4.330727 3.712697 8.849074 8.897245 9.303537 6.130601 7.733507 7.675667 0.000000 2.870412 3.533566 2.092080 4.245621 2.940644 7.508656 7.316050 4.670981 5.373067 6.733957 5.337744 8.737414 6.843268 1.091856 5.050162 5.160260 6.294301 5.668316 4.860485 9.183880 8.997013 9.300383 5.770315 7.350230 7.317810 1.792907 0.000000 3.519192 4.023208 2.034937 4.502783 4.188469 8.318809 8.459697 5.358044 6.254122 7.686680 5.863197 9.890063 8.163376 1.087981 4.827553 6.091230 6.924435 5.861260 5.456587 10.197564 10.258734 10.469881 7.126409 8.612870 8.768997 1.786499 1.785857 0.000000 2.936994 3.391226 2.672098 2.090390 4.285860 6.798762 7.122679 4.439464 4.924902 6.271461 5.332530 8.438996 7.161918 3.975594 1.091326 4.585200 6.223067 4.995222 5.739423 8.506011 9.199124 8.811733 6.428834 7.258114 8.139064 4.308857 4.760892 4.182906 0.000000 3.526967 4.027366 3.960685 2.033467 4.596895 6.370235 6.485872 4.649958 4.673387 5.807338 5.740207 7.679333 6.560054 5.381906 1.087879 4.164365 6.412492 5.497535 6.394581 7.721506 8.572319 7.875049 6.029071 6.431308 7.619182 5.719504 5.979486 5.760272 1.788226 0.000000 2.943356 2.710362 3.433885 2.090657 4.248383 5.190256 5.792041 3.262896 3.650551 4.817715 4.111446 7.003327 6.123528 4.665916 1.092043 3.535096 4.833249 3.747625 4.789762 6.933394 7.808536 7.432789 5.564883 6.282158 7.141713 4.675380 5.381364 5.187524 1.791809 1.785897 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8626,-.5703,-.1051;1.1736,.9132,-.1286;3.3928,-.1494,-.288;1.8161,-1.0434,1.4137;1.2894,-1.5423,-1.0495;-3.0678,1.5376,.5037;-3.335,-.6361,-.1132;-.194,1.1873,-.1243;-1.0933,.2372,.1581;-2.5637,.4601,.1888;-.4177,2.6184,-.474;-4.7815,-.5406,.0283;-2.8495,-1.8581,-.7462;3.8657,.3703,-1.5505;2.2497,-.1907,2.4983;-.737,-.7612,.3687;-1.4777,2.856,-.4765;.0862,3.2552,.2596;.0287,2.8272,-1.451;-5.0279,.3037,.6673;-5.2647,-.3966,-.9458;-5.1641,-1.4647,.472;-1.813,-1.7648,-1.0614;-2.9399,-2.7146,-.0684;-3.4496,-2.0655,-1.6388;3.4231,1.3509,-1.7389;3.62,-.3191,-2.3608;4.9455,.4609,-1.4531;3.302,.0705,2.3735;2.1105,-.7718,3.4073;1.6369,.7124,2.5344; 0.9501031 0.2816252 0.2657454 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= 434 RedAO= T EigKep= 2.30D-06 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 448 448 448 448 448 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.05098937279 -1087.05098937273 0.000000000057 -1087.05098937 2 1.083643199556e+03 -5.055969239874e+03 1.636115251449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549335277 LenY= 7549133227 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 4.7046 263.54 0.0040 0.000 61 64 0.34154 62 64 0.55274 63 64 -0.24939 -1086.87809742 2 Singlet-A 5.1823 239.24 0.1388 0.000 61 64 0.11681 62 64 0.22163 63 64 0.65310 3 Singlet-A 5.8015 213.71 0.1102 0.000 61 64 -0.31046 62 64 0.19154 62 65 0.14879 63 65 0.40814 63 66 0.34722 63 67 0.16640 63 68 0.11511 4 Singlet-A 5.8260 212.81 0.1827 0.000 61 64 0.44832 62 64 -0.26480 62 65 -0.20732 63 65 0.30950 63 66 0.23022 63 67 0.10412 5 Singlet-A 5.9844 207.18 0.1016 0.000 61 64 0.21598 62 64 -0.14156 62 65 0.60662 62 66 0.17816 62 69 0.10177 6 Singlet-A 6.0921 203.52 0.0061 0.000 63 65 0.46970 63 66 -0.40302 63 67 -0.24293 63 68 -0.17593 63 69 0.12657 7 Singlet-A 6.2822 197.36 0.0024 0.000 61 65 0.18182 62 65 -0.15637 62 66 0.59117 62 67 0.22466 62 68 0.11456 8 Singlet-A 6.3554 195.08 0.0073 0.000 63 66 -0.31815 63 67 0.61837 9 Singlet-A 6.4147 193.28 0.0063 0.000 62 66 -0.17754 62 67 0.64773 10 Singlet-A 6.4431 192.43 0.0054 0.000 61 65 0.43354 61 66 0.17169 62 65 0.11916 62 66 -0.19941 62 68 0.25682 63 66 -0.12005 63 68 0.34062 PT4697.400S 2024-09-19T17:57:24.000 -77.20940 -19.17943 -19.17260 -19.17176 -19.09829 -19.07954 -14.34310 -10.27210 -10.26322 -10.24545 -10.24394 -10.20425 -10.19586 -10.17633 -10.17246 -6.68987 -4.85259 -4.85200 -4.85005 -1.12436 -1.06754 -1.05815 -1.03361 -0.98691 -0.93362 -0.81028 -0.75061 -0.73763 -0.72283 -0.72006 -0.69100 -0.64667 -0.57879 -0.55878 -0.54423 -0.52016 -0.50817 -0.49815 -0.48650 -0.48161 -0.47689 -0.46608 -0.46367 -0.45456 -0.44148 -0.42696 -0.41301 -0.40682 -0.40326 -0.39920 -0.39586 -0.39267 -0.38082 -0.37591 -0.37267 -0.36081 -0.34627 -0.33290 -0.32238 -0.31006 -0.26678 -0.24899 -0.24283 -0.03215 -0.00605 0.00466 0.00635 0.01296 0.02043 0.02958 0.03504 0.03952 0.04369 0.04720 0.04867 0.05104 0.06038 0.06532 0.07045 0.07302 0.07696 0.08130 0.08312 0.08943 0.09060 0.09242 0.09761 0.10169 0.10675 0.11329 0.11600 0.11969 0.12532 0.12742 0.13112 0.13541 0.14321 0.14742 0.15016 0.15490 0.16054 0.16542 0.16794 0.17131 0.17937 0.18430 0.18705 0.19113 0.19398 0.20396 0.20610 0.20750 0.21246 0.21680 0.21842 0.22238 0.22657 0.23168 0.23621 0.24801 0.25276 0.25364 0.25820 0.26043 0.26574 0.27038 0.27678 0.27861 0.28122 0.28736 0.29754 0.29820 0.30650 0.30872 0.31702 0.32334 0.32941 0.33643 0.33924 0.34108 0.34887 0.34979 0.35422 0.35934 0.37063 0.37545 0.38254 0.38461 0.39048 0.40084 0.40843 0.41321 0.41986 0.43248 0.44738 0.45229 0.45710 0.46723 0.47296 0.48156 0.48621 0.49078 0.50574 0.51222 0.52034 0.53180 0.54309 0.54556 0.55628 0.56085 0.56847 0.57734 0.59535 0.60547 0.60951 0.61867 0.62252 0.63704 0.64265 0.64405 0.65694 0.66666 0.66823 0.67693 0.68106 0.68545 0.69785 0.70171 0.70714 0.71448 0.72151 0.72367 0.72909 0.73882 0.75318 0.77237 0.78691 0.79485 0.83430 0.85496 0.88021 0.88542 0.89895 0.90799 0.91949 0.92915 0.94144 0.95453 0.97062 0.97212 0.99991 1.01029 1.03334 1.03890 1.04687 1.06145 1.06724 1.08030 1.09189 1.10274 1.13635 1.14070 1.16697 1.17580 1.17782 1.19927 1.20701 1.21277 1.22123 1.23295 1.23483 1.26146 1.26356 1.28019 1.28961 1.30009 1.31683 1.33457 1.35473 1.37432 1.39224 1.40342 1.41634 1.43105 1.43996 1.44500 1.46572 1.47968 1.48236 1.49291 1.50662 1.52116 1.52801 1.54147 1.54593 1.55304 1.55608 1.56019 1.57003 1.57343 1.58330 1.58634 1.58833 1.59866 1.60951 1.63320 1.65612 1.66407 1.67258 1.67751 1.68419 1.69193 1.70102 1.71018 1.73088 1.75957 1.76912 1.77761 1.78775 1.80195 1.81106 1.82316 1.83235 1.84392 1.86978 1.88075 1.89342 1.90199 1.92793 1.94831 1.97601 1.98870 2.00593 2.02851 2.04394 2.06030 2.08390 2.08708 2.11134 2.11941 2.13510 2.13810 2.14994 2.16193 2.17612 2.19773 2.21090 2.29683 2.34911 2.39595 2.40296 2.41360 2.42249 2.43159 2.44907 2.46472 2.46797 2.47608 2.48765 2.49430 2.50157 2.50374 2.51778 2.52250 2.52809 2.53402 2.54645 2.55966 2.56981 2.57530 2.58008 2.59207 2.61503 2.62941 2.64226 2.64711 2.67146 2.69547 2.71101 2.73784 2.75661 2.76105 2.77759 2.78998 2.81813 2.84577 2.84904 2.87091 2.87474 2.89250 2.89301 2.91946 2.92642 2.95045 2.95957 2.96109 2.97010 2.98646 2.99311 3.01102 3.02842 3.06037 3.07448 3.08195 3.09299 3.10964 3.12278 3.12821 3.15911 3.21212 3.27518 3.34741 3.38238 3.42862 3.44137 3.46103 3.55470 3.61463 3.62534 3.68144 3.69959 3.75715 3.76299 3.76649 3.77417 3.79276 3.79846 3.80558 3.80963 3.84630 3.87559 3.94505 3.97644 4.01549 4.02099 4.08424 4.15724 4.37224 4.86519 4.99253 5.00167 5.01122 5.03022 5.05470 5.09152 5.10315 5.10858 5.15358 5.23046 5.26616 5.28331 5.47223 5.48168 5.61335 5.80014 7.31943 13.97290 13.99137 14.14380 23.69887 23.86432 23.88526 23.89780 23.92220 23.95075 23.97269 24.21728 35.53505 49.87889 49.89516 49.92268 49.96486 50.04798 163.42026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.345981 -0.167062 -0.196383 -0.204286 -0.152207 -0.348405 -0.096915 -0.602427 1.338116 -0.647844 -0.683576 -0.270200 -0.359457 -0.284334 -0.325079 0.177497 0.197303 0.152145 0.153671 0.179409 0.147327 0.137415 0.179787 0.154025 0.138512 0.171750 0.184547 0.165893 0.178326 0.166289 0.170182 -0.00000 2.3162 0.4092 0.0754 2.3533 -86.5597 -103.0885 -91.3097 16.6265 3.3448 -4.7251 7.0929 -9.4358 2.3430 16.6265 3.3448 -4.7251 47.1456 4.1401 16.4352 6.2353 -30.4330 -26.2714 31.5238 2.5687 -1.2071 -1.3167 -3819.4487 -963.0070 -623.6543 150.0075 -54.2499 34.7032 -14.8071 29.2216 -13.9666 -899.6718 -729.8007 -279.7039 -22.2109 14.6311 8.6868 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Dicrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.0509894 RMSD=5.624e-09 PG=C01 [X(C8H16N1O5P1)] 0 -1.8905181416 0.5595808888 -0.1892578635 0 -1.1540184092 -0.9007526631 -0.1556902261 0 -3.4028219543 0.0837265998 -0.3854432637 0 -1.8866920627 1.0790676641 1.3150597463 0 -1.3316699359 1.5210952899 -1.1528075637 0 3.0931295167 -1.3674247306 0.5679873508 0 3.3016555432 0.7943901664 -0.1101057693 0 0.2214475057 -1.1299277497 -0.1196539089 0 1.0845619847 -0.1430083332 0.1491191114 0 2.5605416663 -0.3168001035 0.2118350662 0 0.4970996833 -2.5627294119 -0.4217111331 0 4.747676435 0.7503699259 0.0589772484 0 2.7888302356 1.9804475938 -0.7882777907 0 -3.8358874435 -0.4884945295 -1.6394641042 0 -2.3123943511 0.2454945059 2.4174578398 0 0.6926095994 0.849100759 0.3230406024 0 1.5640677852 -2.7656230374 -0.3987526268 0 0.0006717621 -3.1934297202 0.3221936819 0 0.075437217 -2.8150685603 -1.3994535362 0 5.0093454736 -0.066073183 0.7275897747 0 5.2527982938 0.5931478126 -0.9018160082 0 5.0923054608 1.699279295 0.4808704666 0 1.7617225882 1.8441281541 -1.1181800568 0 2.8393817293 2.8593279595 -0.1353549905 0 3.3980103975 2.1805392758 -1.6763237473 0 -3.358734291 -1.4594145382 -1.7903349632 0 -3.5977473244 0.1840135346 -2.4660066014 0 -4.9138316663 -0.6113380044 -1.5579199187 0 -3.3532960629 -0.0534192239 2.2826733027 0 -2.2084042189 0.8577214253 3.3106791514 0 -1.6716665161 -0.635718066 2.4915460821 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C8H16NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8905,.5596,-.1893;-1.154,-.9008,-.1557;-3.4028,.0837,-.3854;-1.8867,1.0791,1.3151;-1.3317,1.5211,-1.1528;3.0931,-1.3674,.568;3.3017,.7944,-.1101;.2214,-1.1299,-.1197;1.0846,-.143,.1491;2.5605,-.3168,.2118;.4971,-2.5627,-.4217;4.7477,.7504,.059;2.7888,1.9804,-.7883;-3.8359,-.4885,-1.6395;-2.3124,.2455,2.4175;.6926,.8491,.323;1.5641,-2.7656,-.3988;.0007,-3.1934,.3222;.0754,-2.8151,-1.3995;5.0093,-.0661,.7276;5.2528,.5931,-.9018;5.0923,1.6993,.4809;1.7617,1.8441,-1.1182;2.8394,2.8593,-.1354;3.398,2.1805,-1.6763;-3.3587,-1.4594,-1.7903;-3.5977,.184,-2.466;-4.9138,-.6113,-1.5579;-3.3533,-.0534,2.2827;-2.2084,.8577,3.3107;-1.6717,-.6357,2.4915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicrotophos CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 827 A 737 A 737 1060 827 63 63 1249.1887477968 31 31 31 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 -0.0289483008 0.000000 1.635889 0.000000 1.597495 2.465584 0.000000 1.591494 2.572859 2.486175 0.000000 1.471479 2.625100 2.635251 2.567841 0.000000 5.396621 4.333562 6.724006 5.598398 5.557295 0.000000 5.198083 4.767454 6.747657 5.388051 4.804480 2.275244 0.000000 2.705491 1.394893 3.831309 3.373769 3.241528 2.962400 3.631910 0.000000 3.075587 2.382924 4.524796 3.417783 3.209740 2.389349 2.421036 1.338363 0.000000 4.554213 3.778099 6.006569 4.789931 4.515465 1.230572 1.373914 2.498484 1.487499 0.000000 3.937458 2.357780 4.713219 4.686312 4.533930 3.024504 4.385531 1.490015 2.554605 3.115024 0.000000 6.645574 6.132071 8.189783 6.760224 6.246670 2.735264 1.456538 4.904506 3.771559 2.438396 5.410646 0.000000 4.926864 4.924179 6.488173 5.205480 4.162020 3.624955 1.459328 4.088147 2.879637 2.515887 5.101652 2.463333 0.000000 2.643108 3.092566 1.444836 3.871153 3.247521 7.325069 7.411427 4.379866 5.246829 6.661163 4.955820 8.837254 7.120890 0.000000 2.659247 3.045785 3.011886 1.446149 3.916092 5.936475 6.181215 3.840453 4.103122 5.378332 4.882649 7.460692 6.269713 4.395269 0.000000 2.649306 2.588669 4.226146 2.773046 2.593726 3.276504 2.645322 2.081952 1.080813 2.204736 3.497637 4.064855 2.628520 5.113499 3.712273 0.000000 4.799483 3.305271 5.726165 5.443027 5.227796 2.286389 3.971929 2.134485 2.721800 2.713395 1.086330 4.765195 4.917007 5.990342 5.659048 3.787698 0.000000 4.233588 2.611140 4.777476 4.775161 5.116396 3.599723 5.194813 2.121794 3.241889 3.852286 1.094357 6.177127 5.981303 5.087628 4.643986 4.101321 1.773976 0.000000 4.088742 2.592897 4.639991 5.136422 4.565425 3.882391 5.009900 2.121062 3.249048 3.874705 1.094283 6.055509 5.543736 4.557303 5.444042 4.095610 1.794399 1.764317 0.000000 6.988574 6.282032 8.486804 7.015112 6.801726 2.321825 2.087663 4.977306 3.967931 2.515056 5.283422 1.087241 3.378874 9.166217 7.520678 4.431186 4.519530 5.918743 6.035291 0.000000 7.178846 6.620857 8.685961 7.491527 6.654270 3.266242 2.115245 5.375431 4.361259 3.052289 5.727716 1.096809 2.829952 9.182499 8.268651 4.728753 5.014095 6.589477 6.218412 1.774487 0.000000 7.106885 6.795729 8.690667 7.055986 6.630846 3.661826 2.091532 5.664830 4.423357 3.247581 6.332084 1.094163 2.644956 9.433706 7.790599 4.483864 5.758259 7.063180 7.005992 1.784439 1.777950 0.000000 3.981434 4.118532 5.505310 4.451618 3.110406 3.863920 2.118858 3.494926 2.452204 2.660200 4.637320 3.390859 1.087368 6.086551 5.626259 2.051877 4.669738 5.527474 4.962941 4.195568 3.714751 3.697394 0.000000 5.259629 5.485058 6.836053 5.254408 4.497082 4.292379 2.116200 4.771581 3.489175 3.207192 5.913289 2.850799 1.096036 7.617708 6.315835 2.976537 5.773723 6.701007 6.437089 3.743179 3.398178 2.607894 1.777055 0.000000 5.727775 5.703302 7.232864 6.171685 4.804041 4.209268 2.093736 4.844891 3.752753 3.240864 5.699819 2.622642 1.095337 7.710667 7.287810 3.617925 5.427712 6.664497 6.006018 3.663669 2.561233 2.784912 1.761288 1.774093 0.000000 2.965712 2.800882 2.087331 4.272502 3.660447 6.869985 7.229357 3.964522 5.023673 6.352329 4.237675 8.603313 7.115428 1.092302 4.659084 5.119471 5.279835 4.330727 3.712697 8.849074 8.897245 9.303537 6.130601 7.733507 7.675667 0.000000 2.870412 3.533566 2.092080 4.245621 2.940644 7.508656 7.316050 4.670981 5.373067 6.733957 5.337744 8.737414 6.843268 1.091856 5.050162 5.160260 6.294301 5.668316 4.860485 9.183880 8.997013 9.300383 5.770315 7.350230 7.317810 1.792907 0.000000 3.519192 4.023208 2.034937 4.502783 4.188469 8.318809 8.459697 5.358044 6.254122 7.686680 5.863197 9.890063 8.163376 1.087981 4.827553 6.091230 6.924435 5.861260 5.456587 10.197564 10.258734 10.469881 7.126409 8.612870 8.768997 1.786499 1.785857 0.000000 2.936994 3.391226 2.672098 2.090390 4.285860 6.798762 7.122679 4.439464 4.924902 6.271461 5.332530 8.438996 7.161918 3.975594 1.091326 4.585200 6.223067 4.995222 5.739423 8.506011 9.199124 8.811733 6.428834 7.258114 8.139064 4.308857 4.760892 4.182906 0.000000 3.526967 4.027366 3.960685 2.033467 4.596895 6.370235 6.485872 4.649958 4.673387 5.807338 5.740207 7.679333 6.560054 5.381906 1.087879 4.164365 6.412492 5.497535 6.394581 7.721506 8.572319 7.875049 6.029071 6.431308 7.619182 5.719504 5.979486 5.760272 1.788226 0.000000 2.943356 2.710362 3.433885 2.090657 4.248383 5.190256 5.792041 3.262896 3.650551 4.817715 4.111446 7.003327 6.123528 4.665916 1.092043 3.535096 4.833249 3.747625 4.789762 6.933394 7.808536 7.432789 5.564883 6.282158 7.141713 4.675380 5.381364 5.187524 1.791809 1.785897 0.000000 C8H16NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.0630609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;7;2;3;4;5;6;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nP0O0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8626,-.5703,-.1051;1.1736,.9132,-.1286;3.3928,-.1494,-.288;1.8161,-1.0434,1.4137;1.2894,-1.5423,-1.0495;-3.0678,1.5376,.5037;-3.335,-.6361,-.1132;-.194,1.1873,-.1243;-1.0933,.2372,.1581;-2.5637,.4601,.1888;-.4177,2.6184,-.474;-4.7815,-.5406,.0283;-2.8495,-1.8581,-.7462;3.8657,.3703,-1.5505;2.2497,-.1907,2.4983;-.737,-.7612,.3687;-1.4777,2.856,-.4765;.0862,3.2552,.2596;.0287,2.8272,-1.451;-5.0279,.3037,.6673;-5.2647,-.3966,-.9458;-5.1641,-1.4647,.472;-1.813,-1.7648,-1.0614;-2.9399,-2.7146,-.0684;-3.4496,-2.0655,-1.6388;3.4231,1.3509,-1.7389;3.62,-.3191,-2.3608;4.9455,.4609,-1.4531;3.302,.0705,2.3735;2.1105,-.7718,3.4073;1.6369,.7124,2.5344; 0.9501031 0.2816252 0.2657454 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= 737 RedAO= T EigKep= 1.38D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 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= 823 823 823 823 823 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1087.05543382939 -1087.14296617303 -0.087532343636 -1087.14201698567 0.000949187354 -1087.14481555511 -0.002798569431 -1087.14490359994 -0.000088044837 -1087.14491610283 -0.000012502886 -1087.14491772567 -0.000001622841 -1087.14491780623 -0.000000080560 -1087.14491783485 -0.000000028619 -1087.14491783661 -0.000000001763 -1087.14491783662 -0.000000000010 -1087.14491783671 -0.000000000089 -1087.14491784 12 1.083329299319e+03 -5.056355633966e+03 1.636721617314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548364965 LenY= 7547680209 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. PT4461.700S 2024-09-19T18:06:53.000 -77.19001 -19.17722 -19.17110 -19.17086 -19.09393 -19.07828 -14.34187 -10.26891 -10.26032 -10.24231 -10.24174 -10.20204 -10.19380 -10.17362 -10.17059 -6.66621 -4.82962 -4.82898 -4.82622 -1.11589 -1.06183 -1.05276 -1.02968 -0.97685 -0.93108 -0.80667 -0.74622 -0.73514 -0.71976 -0.71819 -0.68876 -0.64151 -0.57576 -0.55518 -0.53985 -0.51773 -0.50591 -0.49561 -0.48531 -0.47999 -0.47588 -0.46473 -0.46220 -0.45294 -0.43970 -0.42394 -0.41105 -0.40595 -0.40176 -0.39634 -0.39444 -0.39114 -0.37955 -0.37418 -0.37122 -0.36041 -0.34517 -0.33258 -0.32018 -0.30860 -0.26552 -0.24785 -0.24246 -0.03146 -0.00666 0.00396 0.00580 0.01383 0.01940 0.02859 0.03417 0.03816 0.04259 0.04626 0.04798 0.04992 0.05909 0.06429 0.06949 0.07126 0.07591 0.08007 0.08128 0.08705 0.08874 0.09168 0.09795 0.09958 0.10441 0.11185 0.11450 0.11719 0.12307 0.12505 0.12807 0.13302 0.14198 0.14487 0.14745 0.15326 0.15572 0.16046 0.16416 0.16799 0.17444 0.18043 0.18253 0.18417 0.18811 0.19741 0.19934 0.20221 0.20657 0.20930 0.21372 0.21460 0.21838 0.22510 0.22794 0.23585 0.24041 0.24324 0.24847 0.25170 0.25370 0.25614 0.26100 0.26694 0.27086 0.27203 0.28151 0.28533 0.28555 0.29428 0.29652 0.30106 0.30603 0.30848 0.31191 0.31738 0.32081 0.32377 0.32668 0.33059 0.33596 0.33785 0.34059 0.35122 0.35356 0.35877 0.36084 0.36919 0.37280 0.38189 0.38258 0.38966 0.39922 0.40256 0.40654 0.41009 0.41908 0.42776 0.42886 0.43639 0.43919 0.44274 0.45053 0.45582 0.46313 0.46559 0.47045 0.47555 0.48513 0.49279 0.49831 0.50118 0.50412 0.51127 0.51284 0.51681 0.52854 0.53660 0.54233 0.54679 0.55443 0.56556 0.57633 0.58100 0.58712 0.59556 0.59700 0.60600 0.60981 0.61894 0.62821 0.63102 0.63402 0.63476 0.64563 0.65135 0.65265 0.65914 0.66315 0.66713 0.66865 0.67270 0.68308 0.68537 0.69712 0.70302 0.71031 0.71171 0.71491 0.72464 0.72948 0.73824 0.74513 0.74973 0.75066 0.76131 0.76252 0.77759 0.78097 0.79192 0.79378 0.79561 0.79778 0.81696 0.82232 0.82288 0.83543 0.83873 0.84646 0.86072 0.86463 0.87017 0.87735 0.89251 0.90187 0.91376 0.91867 0.92081 0.93021 0.93893 0.94155 0.95942 0.96395 0.96782 0.97320 0.98501 0.99129 0.99536 0.99940 1.00069 1.01038 1.01821 1.03159 1.03560 1.04124 1.04497 1.04598 1.05992 1.06457 1.07111 1.07708 1.08215 1.08851 1.10007 1.10202 1.11338 1.11639 1.12056 1.12357 1.12824 1.13262 1.13745 1.14468 1.14627 1.15567 1.16010 1.16595 1.16744 1.17361 1.17851 1.18263 1.20042 1.20395 1.20996 1.22121 1.22487 1.23609 1.24287 1.24489 1.24613 1.25110 1.26052 1.27344 1.28447 1.28951 1.29307 1.29982 1.30300 1.31280 1.31352 1.32165 1.32455 1.32720 1.33709 1.34490 1.35029 1.35365 1.36313 1.36984 1.38275 1.38463 1.39133 1.39449 1.40934 1.41710 1.42274 1.42946 1.43685 1.43771 1.44716 1.45582 1.46812 1.47468 1.47581 1.49209 1.49923 1.51285 1.51879 1.52349 1.52819 1.54544 1.55814 1.56070 1.58644 1.59442 1.61490 1.62465 1.64025 1.67474 1.69083 1.69608 1.70862 1.71917 1.73404 1.75036 1.77437 1.77613 1.79126 1.81215 1.83056 1.83702 1.84830 1.85825 1.87566 1.88223 1.89724 1.90424 1.92469 1.92756 1.93798 1.94152 1.96053 1.97200 1.98236 1.99181 1.99552 2.00182 2.01740 2.02258 2.03222 2.03639 2.04190 2.05186 2.06106 2.07329 2.07811 2.09332 2.10318 2.11816 2.12809 2.14207 2.16308 2.17201 2.17583 2.17835 2.18531 2.20902 2.21409 2.22290 2.25221 2.26837 2.28668 2.30540 2.33377 2.35423 2.36727 2.38136 2.40538 2.43486 2.44731 2.46876 2.48363 2.50671 2.54827 2.56273 2.60672 2.65783 2.66018 2.67525 2.69774 2.72286 2.72535 2.74724 2.76559 2.77379 2.78329 2.78895 2.80240 2.80991 2.82973 2.84443 2.86439 2.88015 2.89333 2.89953 2.91519 2.91970 2.92695 2.93274 2.93714 2.94507 2.95536 2.97039 2.97500 2.99039 2.99424 3.00943 3.01776 3.02145 3.02975 3.05337 3.06195 3.06266 3.08273 3.09463 3.10397 3.12085 3.13760 3.17923 3.19895 3.22197 3.24280 3.24773 3.26148 3.27002 3.27970 3.28468 3.29031 3.30097 3.30307 3.32856 3.33418 3.33597 3.33899 3.35763 3.36127 3.37036 3.37608 3.39712 3.41373 3.43304 3.47316 3.49305 3.50290 3.51744 3.52256 3.53375 3.54511 3.55328 3.56114 3.56799 3.57303 3.58514 3.59449 3.60137 3.60505 3.61669 3.62843 3.64144 3.65901 3.66684 3.68253 3.68914 3.71092 3.72217 3.72776 3.73602 3.74599 3.75868 3.76095 3.76787 3.79401 3.79856 3.81308 3.82842 3.83871 3.84898 3.86449 3.89301 3.91081 3.91964 3.96334 3.98641 3.99475 4.03703 4.07846 4.08950 4.11065 4.12793 4.15230 4.16956 4.17293 4.19674 4.21844 4.22721 4.23881 4.24629 4.24651 4.26033 4.26543 4.27624 4.29392 4.30594 4.30804 4.31841 4.31908 4.35014 4.35271 4.36378 4.36728 4.36789 4.39501 4.40916 4.41635 4.42556 4.43284 4.44291 4.45381 4.46631 4.47863 4.48860 4.49710 4.50694 4.51338 4.52392 4.54624 4.55902 4.56294 4.58072 4.60055 4.61222 4.62907 4.67267 4.70507 4.74454 4.76653 4.77887 4.79698 4.84053 4.85622 4.87371 4.88806 4.93429 5.00264 5.02550 5.03887 5.04902 5.07155 5.08556 5.09327 5.10602 5.14312 5.15249 5.15815 5.18557 5.19549 5.20248 5.21484 5.24889 5.26019 5.28914 5.30108 5.31729 5.34477 5.37387 5.37999 5.38266 5.39210 5.41145 5.43533 5.45546 5.47099 5.50913 5.52687 5.54217 5.58052 5.58779 5.60919 5.64169 5.64755 5.66292 5.66558 5.70449 5.72982 5.74406 5.74820 5.75998 5.77808 5.78594 5.79411 5.79845 5.81173 5.81590 5.82580 5.84071 5.86037 5.87207 5.89483 5.92346 5.94475 5.98153 5.98918 6.00902 6.15450 6.21820 6.28855 6.31984 6.35467 6.42529 6.47133 6.55405 6.71627 6.78838 6.91291 7.17313 7.19737 7.25130 7.26137 7.26644 7.30486 7.32198 7.32362 7.33365 7.34098 7.34719 7.37826 7.39073 7.43909 7.45957 7.51297 7.59728 7.66462 7.72517 7.78067 7.82311 7.91129 7.91823 7.92262 7.93484 7.93973 7.95345 7.97080 8.01246 8.03523 8.07006 8.09130 8.11566 8.11641 8.14120 8.15384 8.28685 8.43789 8.49850 8.50772 8.66955 10.54501 10.62492 10.82769 11.24598 11.39622 14.17813 14.21815 14.23359 14.36523 14.37702 14.38633 14.39764 14.41770 14.42176 14.44067 14.44439 14.46015 14.47439 14.49682 14.49893 14.52168 14.53952 14.54876 14.67370 14.70260 14.81340 14.82712 14.87026 14.88695 14.90396 15.00904 15.10841 15.19252 24.25006 24.25927 24.31232 24.36639 24.38373 24.54339 25.14473 25.73491 36.09334 50.13198 50.14569 50.17026 50.20534 50.47345 164.63481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.856884 -0.529104 -0.499163 -0.411829 -0.356988 -0.794416 -0.678534 0.303048 0.280095 0.339514 -0.460637 -0.149329 -0.201504 -0.125961 -0.182719 0.168421 0.192927 0.147540 0.150251 0.170458 0.135996 0.130705 0.219620 0.144372 0.134973 0.170807 0.176309 0.151852 0.170517 0.151642 0.194253 -0.00000 2.3642 0.3453 0.1995 2.3976 -86.3148 -102.3422 -91.0627 16.1972 3.5810 -4.8113 6.9251 -9.1023 2.1772 16.1972 3.5810 -4.8113 50.9138 3.3817 16.1995 7.2179 -30.4030 -24.5547 30.4990 1.7787 -0.7399 -1.4107 -3819.3036 -961.1944 -626.2954 142.5713 -49.3709 31.4620 -14.7033 28.5378 -14.1707 -896.7722 -732.5139 -278.3382 -22.3245 14.6714 6.6612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-19T00:00:00.000 0 Single Point Dicrotophos CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1087.1449178 RMSD=4.647e-09 Dipole=-0.9266064,-0.1636725,0.0666125 Quadrupole=4.4646841,-5.7551294,1.2904453,12.2469909,-3.0912882,3.9315862 PG=C01 [X(C8H16N1O5P1)] 0 -1.8905181416 0.5595808888 -0.1892578635 0 -1.1540184092 -0.9007526631 -0.1556902261 0 -3.4028219543 0.0837265998 -0.3854432637 0 -1.8866920627 1.0790676641 1.3150597463 0 -1.3316699359 1.5210952899 -1.1528075637 0 3.0931295167 -1.3674247306 0.5679873508 0 3.3016555432 0.7943901664 -0.1101057693 0 0.2214475057 -1.1299277497 -0.1196539089 0 1.0845619847 -0.1430083332 0.1491191114 0 2.5605416663 -0.3168001035 0.2118350662 0 0.4970996833 -2.5627294119 -0.4217111331 0 4.747676435 0.7503699259 0.0589772484 0 2.7888302356 1.9804475938 -0.7882777907 0 -3.8358874435 -0.4884945295 -1.6394641042 0 -2.3123943511 0.2454945059 2.4174578398 0 0.6926095994 0.849100759 0.3230406024 0 1.5640677852 -2.7656230374 -0.3987526268 0 0.0006717621 -3.1934297202 0.3221936819 0 0.075437217 -2.8150685603 -1.3994535362 0 5.0093454736 -0.066073183 0.7275897747 0 5.2527982938 0.5931478126 -0.9018160082 0 5.0923054608 1.699279295 0.4808704666 0 1.7617225882 1.8441281541 -1.1181800568 0 2.8393817293 2.8593279595 -0.1353549905 0 3.3980103975 2.1805392758 -1.6763237473 0 -3.358734291 -1.4594145382 -1.7903349632 0 -3.5977473244 0.1840135346 -2.4660066014 0 -4.9138316663 -0.6113380044 -1.5579199187 0 -3.3532960629 -0.0534192239 2.2826733027 0 -2.2084042189 0.8577214253 3.3106791514 0 -1.6716665161 -0.635718066 2.4915460821