Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization fosamine CONF2 octanol EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 40 40 254 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C3H8NO4P)] C1[X(C3H8NO4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 145.01016099999998 0 1 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1299,-.3194,-.1972;-.9668,.733,.288;-.0542,-.894,-1.5496;.2303,-1.4644,.9111;2.0521,.9039,1.1892;2.2138,1.1498,-1.0637;-2.3454,.637,-.1344;-3.0631,-.5452,.4701;1.6583,.6958,.0543;-2.8007,1.5716,.1888;-2.389,.6058,-1.2247;-3.006,-.5374,1.5588;-4.1166,-.4958,.191;-2.676,-1.4972,.105;3.0513,1.714,-1.0262;.3719,-1.1671,1.8216;1.8565,.9035,-1.9738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479788/Gau-266444.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479788/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fosamine CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 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 (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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5956 1.4808 1.5967 1.852 1.445 0.9682 1.2192 1.3284 1.0105 1.0082 1.5093 1.0887 1.0917 1.0902 1.0909 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 116.627 107.7677 99.4628 111.313 116.0604 104.2946 121.5355 116.2158 120.4041 121.8753 117.6179 112.873 104.7823 109.3868 110.7694 111.0199 107.7138 111.6823 108.7416 112.3813 107.8092 108.7788 107.2513 119.116 114.7143 126.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 32.0611 -93.9261 157.6369 -52.2725 178.6628 52.7861 72.8837 -106.1452 -161.1509 19.8201 -38.3222 142.6489 69.7935 -169.5849 -54.3423 179.9553 1.0061 -3.8172 177.2336 55.4163 174.2627 -67.1566 -61.7234 57.1231 175.7038 178.6504 -62.5032 56.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 263 A 254 A 402 263 609.4064481232 17 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= 254 RedAO= T EigKep= 6.79D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Berny optimization. local minimum Step number 26 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00409 0.00460 0.00623 0.01076 0.01484 0.02193 0.03507 0.05214 0.05282 0.05651 0.05974 0.09660 0.11325 0.12154 0.13898 0.14266 0.15192 0.15951 0.16069 0.16155 0.16478 0.18103 0.21171 0.22317 0.22692 0.23654 0.24173 0.26935 0.29687 0.32096 0.34091 0.34722 0.34775 0.34915 0.35116 0.35773 0.46109 0.46868 0.49667 0.53098 0.57301 0.62295 0.80192 0.97148 -9.19430145e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.01964 2.81370 3.04184 3.53979 2.78259 1.83413 2.31855 2.52423 1.91534 1.91184 2.85979 2.05853 2.06335 2.06554 2.06806 2.06498 2.03924 1.87877 1.74517 1.93346 2.01996 1.82646 2.14621 2.00328 2.09157 2.11527 2.07593 1.94663 1.80969 1.89081 1.95140 1.95708 1.90156 1.93382 1.90013 1.94681 1.89159 1.90240 1.88773 2.08110 1.99892 2.20316 0.62602 -1.56129 2.81956 -0.83537 -3.08444 1.01019 1.11443 -2.02848 -2.96213 0.17814 -0.82912 2.31114 1.40262 -2.77793 -0.75949 -3.13612 0.00404 -0.02598 3.11418 0.96867 3.04731 -1.15411 -1.04868 1.02995 3.11171 3.09285 -1.11170 0.97006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00011 -0.00010 0.00009 -0.00018 -0.00024 0.00001 0.00008 -0.00002 0.00001 0.00005 -0.00005 0.00005 -0.00000 0.00000 0.00002 0.00006 -0.00018 -0.00019 0.00064 0.00004 -0.00004 -0.00027 0.00014 -0.00001 0.00020 -0.00004 -0.00009 -0.00002 0.00016 0.00006 0.00001 -0.00016 -0.00003 0.00009 0.00009 -0.00005 0.00004 -0.00013 -0.00004 0.00016 -0.00023 0.00007 -0.00861 -0.00837 -0.00827 -0.00783 -0.00749 -0.00730 -0.00439 -0.00476 -0.00416 -0.00454 -0.00433 -0.00470 0.00089 0.00099 0.00106 -0.00006 -0.00047 0.00290 0.00249 0.00050 0.00066 0.00064 0.00030 0.00046 0.00044 0.00045 0.00061 0.00059 0.00011 0.00009 -0.00008 0.00018 0.00025 -0.00001 -0.00007 0.00003 -0.00001 -0.00005 0.00004 -0.00004 0.00001 -0.00000 -0.00002 -0.00005 0.00018 0.00020 -0.00064 -0.00005 0.00004 0.00026 -0.00013 0.00002 -0.00019 0.00005 0.00006 0.00005 -0.00017 -0.00008 -0.00001 0.00016 0.00003 -0.00009 -0.00010 0.00006 -0.00004 0.00013 0.00003 -0.00016 0.00023 -0.00007 0.00848 0.00824 0.00815 0.00772 0.00738 0.00719 0.00440 0.00477 0.00418 0.00456 0.00434 0.00471 -0.00098 -0.00108 -0.00116 -0.00007 0.00033 -0.00279 -0.00239 -0.00050 -0.00067 -0.00066 -0.00031 -0.00047 -0.00046 -0.00045 -0.00062 -0.00061 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00013 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00010 -0.00009 -0.00011 -0.00013 -0.00014 0.00011 0.00010 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 3.01964 2.81369 3.04185 3.53978 2.78260 1.83413 2.31855 2.52424 1.91535 1.91185 2.85978 2.05853 2.06335 2.06554 2.06807 2.06498 2.03924 1.87878 1.74517 1.93345 2.01996 1.82646 2.14622 2.00329 2.09158 2.11528 2.07591 1.94665 1.80968 1.89079 1.95139 1.95709 1.90155 1.93382 1.90012 1.94682 1.89159 1.90240 1.88772 2.08110 1.99893 2.20316 0.62589 -1.56141 2.81944 -0.83548 -3.08456 1.01008 1.11445 -2.02847 -2.96210 0.17816 -0.82912 2.31115 1.40252 -2.77802 -0.75959 -3.13625 0.00390 -0.02588 3.11428 0.96867 3.04730 -1.15413 -1.04869 1.02993 3.11169 3.09285 -1.11171 0.97005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000446 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.914885e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5979 1.4889 1.6097 1.8732 1.4725 0.9706 1.2269 1.3358 1.0136 1.0117 1.5133 1.0893 1.0919 1.093 1.0944 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 116.8399 107.6458 99.991 110.7791 115.7349 104.6486 122.969 114.7794 119.838 121.1958 118.9421 111.5334 103.6877 108.3352 111.8069 112.1325 108.9512 110.7995 108.8694 111.5438 108.3804 108.9998 108.1588 119.2382 114.5299 126.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 35.8681 -89.4554 161.5487 -47.8631 -176.7257 57.8799 63.8523 -116.2236 -169.7173 10.2068 -47.5052 132.4188 80.364 -159.1634 -43.5153 -179.6865 0.2314 -1.4886 178.4293 55.501 174.598 -66.1257 -60.0852 59.0118 178.2881 177.2073 -63.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136851979 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1299,-.3194,-.1972;-.9668,.733,.288;-.0542,-.894,-1.5496;.2303,-1.4644,.9111;2.0521,.9039,1.1892;2.2137,1.1498,-1.0637;-2.3454,.637,-.1344;-3.0631,-.5452,.4701;1.6583,.6958,.0543;-2.8007,1.5716,.1888;-2.389,.6058,-1.2247;-3.006,-.5374,1.5588;-4.1166,-.4958,.191;-2.676,-1.4972,.105;3.0513,1.7139,-1.0262;.3719,-1.1671,1.8216;1.8565,.9035,-1.9738; 0.000000 1.595582 0.000000 1.480839 2.618527 0.000000 1.596691 2.578794 2.541865 0.000000 2.667115 3.155236 3.894835 3.000841 0.000000 2.692897 3.480930 3.091349 3.829852 2.272096 0.000000 2.654357 1.444980 3.097774 3.484656 4.600115 4.681062 0.000000 3.269829 2.461994 3.640704 3.447616 5.364919 5.750738 1.509316 0.000000 1.851975 2.635779 2.834137 2.727538 1.219182 1.328419 4.008555 4.899452 0.000000 3.509046 2.018932 4.079770 4.350408 4.999651 5.185706 1.088729 2.151458 4.546198 0.000000 2.873443 2.080128 2.793983 3.963353 5.063543 4.637582 1.091664 2.156798 4.245553 1.760769 0.000000 3.600647 2.717909 4.301392 3.428143 5.272363 6.080248 2.163860 1.090157 5.053645 2.523285 3.071720 0.000000 4.267818 3.382344 4.437460 4.511296 6.403751 6.659966 2.127480 1.090906 5.898095 2.450678 2.490449 1.762380 0.000000 3.058030 2.815768 3.158383 3.016182 5.412529 5.681709 2.172825 1.090656 4.857736 3.072467 2.504617 1.772985 1.756505 0.000000 3.654594 4.339865 4.088884 4.670406 2.561768 1.010516 5.574867 6.687936 2.035828 5.978477 5.555541 6.959935 7.598849 6.662765 0.000000 2.202883 2.784729 3.408919 0.968209 2.740804 4.133448 3.803140 3.743308 2.871990 4.497977 4.477231 3.446052 4.822380 3.513546 4.856891 0.000000 2.762758 3.621595 2.657363 4.071100 3.169063 1.008209 4.594617 5.681052 2.048341 5.178129 4.321371 6.180526 6.505544 5.534276 1.726909 4.571245 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1198,.0165,.4265;-.7611,-.1417,-.8944;-.0829,-.999,1.485;-.1059,1.4938,.9887;2.1515,1.0707,-.9427;2.5253,-1.0345,-.1741;-2.0942,-.6977,-.8517;-3.0884,.2134,-.1738;1.8063,.0705,-.337;-2.3633,-.8547,-1.8949;-2.0639,-1.6748,-.3658;-3.1103,1.2005,-.6359;-4.0842,-.2218,-.2689;-2.8864,.329,.8918;3.4584,-1.0986,-.5567;.0288,2.2165,.3586;2.1913,-1.8109,.3756; 2.4509899 0.9357568 0.9220212 -77.18784 -19.16805 -19.16514 -19.12387 -19.10564 -14.35699 -10.30065 -10.23218 -10.16058 -6.67210 -4.83474 -4.83356 -4.83197 -1.10241 -1.07029 -1.05242 -0.99342 -0.93712 -0.77314 -0.68718 -0.63943 -0.60937 -0.58041 -0.54296 -0.51638 -0.48339 -0.46541 -0.46198 -0.44205 -0.43573 -0.41326 -0.39713 -0.38829 -0.37327 -0.34818 -0.34545 -0.33229 -0.31752 -0.30307 -0.27945 -0.03246 -0.00332 0.01660 0.02033 0.03097 0.03736 0.05504 0.06082 0.06457 0.07224 0.07415 0.08537 0.09059 0.09896 0.10146 0.11105 0.11414 0.12612 0.12921 0.13564 0.14319 0.14604 0.15924 0.16017 0.16738 0.17382 0.17686 0.18762 0.19579 0.21324 0.22094 0.22717 0.22842 0.24453 0.25658 0.26831 0.27358 0.27691 0.27936 0.28486 0.28789 0.29087 0.29793 0.30505 0.31013 0.31248 0.33254 0.34046 0.34474 0.35751 0.37336 0.38391 0.40788 0.42072 0.42761 0.44653 0.47079 0.48179 0.51597 0.53004 0.54373 0.56769 0.57538 0.60433 0.61014 0.63314 0.63937 0.67507 0.67620 0.69161 0.70819 0.71848 0.73279 0.75461 0.77714 0.79734 0.80900 0.84553 0.85550 0.87003 0.90583 0.92797 0.96329 1.00057 1.00367 1.01121 1.03226 1.08296 1.10950 1.11778 1.12970 1.13788 1.14107 1.16011 1.16496 1.17405 1.18877 1.20393 1.24221 1.24611 1.27568 1.29812 1.36011 1.37546 1.40410 1.42789 1.46713 1.49933 1.53157 1.53941 1.56445 1.58956 1.59454 1.60904 1.62270 1.66083 1.66403 1.69398 1.70716 1.71698 1.72902 1.74714 1.77550 1.78440 1.80060 1.83313 1.85822 1.86205 1.90685 1.95395 1.98527 2.04946 2.05958 2.11093 2.11786 2.18568 2.26284 2.28369 2.32113 2.36221 2.41494 2.45504 2.48907 2.49791 2.54841 2.55990 2.56852 2.59152 2.62669 2.64737 2.68800 2.75382 2.78209 2.79338 2.81246 2.82711 2.83963 2.86235 2.86528 2.87083 2.89693 2.89982 2.91559 2.94793 2.97821 3.00623 3.04983 3.08717 3.10350 3.11392 3.14818 3.17391 3.28312 3.29721 3.33559 3.41645 3.43952 3.58391 3.59207 3.78745 3.81120 3.81632 3.83987 3.84366 3.90177 3.99083 4.23476 4.72793 4.83058 4.97637 5.00102 5.01268 5.04032 5.05385 5.09034 5.14921 5.16668 5.23574 5.46287 5.49119 5.72410 7.24513 13.94054 14.00074 14.12293 23.85031 23.85102 23.98086 35.60996 49.86757 49.89970 49.91844 49.97647 163.34149 1-A. -0.5456 -1.7442 -2.3443 2.9725 -45.9881 -56.3233 -71.2218 -10.0090 5.9093 5.2417 11.8563 1.5211 -13.3774 -10.0090 5.9093 5.2417 15.5088 7.7673 -11.3032 5.4488 -37.7821 -2.0844 -3.4638 0.2833 -3.4234 4.5181 -1027.8972 -262.2644 -320.5071 -85.2623 8.5560 -29.6677 3.5737 10.8588 14.1953 -237.0183 -255.0985 -119.8577 23.4019 14.1233 -6.4499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7113,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; 0.000000 1.597925 0.000000 1.488944 2.630352 0.000000 1.609675 2.589171 2.551187 0.000000 2.694296 3.114245 3.936868 3.100096 0.000000 2.714895 3.600021 3.085209 3.806757 2.286252 0.000000 2.698593 1.472481 3.172563 3.489814 4.584818 4.872837 0.000000 3.397447 2.468644 3.917544 3.502316 5.305925 5.939094 1.513337 0.000000 1.873174 2.664721 2.854434 2.761316 1.226922 1.335766 4.083406 4.970193 0.000000 3.511210 2.028285 4.064853 4.397278 4.934628 5.303419 1.089325 2.168316 4.558976 0.000000 2.840465 2.090916 2.764461 3.834137 5.074978 4.871509 1.091879 2.174272 4.333404 1.775212 0.000000 3.745183 2.701449 4.587439 3.604908 5.148456 6.190404 2.158628 1.093036 5.070593 2.520803 3.079086 0.000000 4.380853 3.401455 4.692110 4.544541 6.353983 6.873479 2.135200 1.094372 5.979560 2.485652 2.521758 1.773908 0.000000 3.186943 2.794570 3.530925 2.968944 5.350822 5.881822 2.167665 1.092739 4.932453 3.080573 2.510781 1.779470 1.771190 0.000000 3.677771 4.451859 4.090101 4.653421 2.567620 1.013557 5.762198 6.851280 2.039316 6.093652 5.805701 7.027424 7.793872 6.837543 0.000000 2.200612 2.747546 3.411661 0.970580 2.865378 4.149708 3.730933 3.618671 2.926373 4.498591 4.307400 3.422497 4.693625 3.245850 4.883135 0.000000 2.767793 3.763034 2.618141 4.002789 3.181633 1.011704 4.832164 5.945339 2.051285 5.332937 4.605264 6.367820 6.800825 5.822477 1.744505 4.544704 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.149,-.3021,.3272;-.8071,.3608,-.7682;.0618,-1.7796,.4898;-.1228,.4436,1.7276;2.0118,1.5658,-.2204;2.6654,-.5819,-.6528;-2.1704,-.1243,-1.0408;-3.1587,.3925,-.0179;1.8061,.3566,-.2465;-2.3847,.2563,-2.0387;-2.1463,-1.2153,-1.0749;-3.1297,1.4839,.033;-4.1671,.0876,-.3145;-2.9581,-.0155,.9758;3.5883,-.3149,-.9756;-.1292,1.4129,1.6778;2.4232,-1.5637,-.6201; 2.4093930 0.9180049 0.8842020 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 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= 254 RedAO= T EigKep= 7.48D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 -2.14669578e-01 -6.86223590e-01 -9.22319806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 0.002391724 0.002003308 0.003096393 0.004713413 0.001633085 0.002741671 -0.002001362 -0.003383977 -0.008010880 -0.000549059 -0.006783990 0.001933632 0.004608971 0.002500854 0.013241187 0.004467299 0.002711392 -0.006946412 -0.012863022 0.002283002 -0.003583331 -0.002501102 -0.003111529 0.001205163 -0.001985668 -0.000880694 -0.005501628 0.001022404 0.001386736 0.001174650 0.002018961 -0.000315970 -0.001059554 0.001120521 0.000699453 0.001997969 -0.002330159 0.000607418 -0.000807990 0.001611452 -0.001020224 -0.000581974 0.002177987 0.001647950 0.001763260 0.000166541 0.001598980 0.001471846 -0.002068902 -0.001575794 -0.002134001 0.013241187 0.003830056 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -816.432437279477 -816.432499122751 -0.000061843274 -816.432498016897 0.000001105854 -816.432500257030 -0.000002240133 -816.432500260149 -0.000000003120 -816.432500269793 -0.000000009644 -816.432500270115 -0.000000000322 -816.432500270182 -0.000000000067 -816.432500270172 0.000000000009 -816.432500270 9 8.141340983002e+02 -3.134871035220e+03 9.007566127433e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415434149 LenY= 1415364539 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) PT13093S Mon Sep 9 11:53:32 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.668110 -0.164047 -0.464722 -0.335698 -0.401741 -0.320260 -0.287525 -0.366353 -0.180738 0.182928 0.195402 0.160991 0.164793 0.171826 0.329487 0.335284 0.312264 -0.00000 -77.19027 -19.16826 -19.16433 -19.12489 -19.10604 -14.35883 -10.30431 -10.23540 -10.16315 -6.67358 -4.83630 -4.83506 -4.83353 -1.09657 -1.06604 -1.04664 -0.99030 -0.93505 -0.77280 -0.68281 -0.63699 -0.60614 -0.57709 -0.54318 -0.51427 -0.47986 -0.46198 -0.45967 -0.44084 -0.43397 -0.41422 -0.39701 -0.38692 -0.37374 -0.34839 -0.34391 -0.33311 -0.31745 -0.30282 -0.27954 -0.03464 -0.00398 0.01602 0.02073 0.02980 0.03678 0.05278 0.05986 0.06254 0.07061 0.07461 0.08337 0.09060 0.09555 0.09947 0.11122 0.11366 0.12114 0.12499 0.13327 0.13992 0.14596 0.15602 0.16243 0.16393 0.17151 0.17409 0.18648 0.19532 0.20757 0.21793 0.22474 0.23068 0.23941 0.25527 0.26507 0.26917 0.27483 0.27725 0.28523 0.28838 0.29307 0.29714 0.30347 0.30909 0.31374 0.33063 0.33557 0.34325 0.36357 0.36942 0.38917 0.40118 0.41972 0.42596 0.43707 0.46684 0.47644 0.51267 0.52646 0.53890 0.56174 0.56923 0.60148 0.60357 0.63085 0.63619 0.66571 0.67178 0.69044 0.70521 0.71675 0.72721 0.75144 0.77751 0.79905 0.80930 0.83587 0.84893 0.85581 0.89799 0.92292 0.96136 0.99992 1.00468 1.01249 1.03715 1.08685 1.09931 1.11946 1.13249 1.14195 1.14295 1.15579 1.16420 1.17759 1.19335 1.20078 1.23026 1.24146 1.25591 1.29623 1.35448 1.37159 1.40524 1.42207 1.45154 1.50215 1.52695 1.53605 1.56279 1.57747 1.59077 1.60057 1.61270 1.63971 1.66364 1.68715 1.70989 1.71315 1.72088 1.73667 1.77403 1.77987 1.79645 1.81227 1.86110 1.87011 1.90235 1.94410 1.96977 2.04486 2.05351 2.10068 2.10540 2.17437 2.25984 2.28317 2.32167 2.34786 2.41369 2.45146 2.48040 2.48969 2.54919 2.56112 2.57200 2.58689 2.62389 2.63925 2.68751 2.74741 2.77656 2.78803 2.81097 2.82425 2.83302 2.84079 2.85152 2.85828 2.89310 2.89559 2.91317 2.92756 2.97997 3.00519 3.03847 3.08134 3.08344 3.10774 3.11880 3.16063 3.26861 3.28247 3.32608 3.40827 3.42210 3.56437 3.58105 3.78486 3.80477 3.81146 3.83450 3.83832 3.89893 3.96366 4.21651 4.72149 4.81257 4.97215 5.00237 5.01056 5.03011 5.04989 5.08447 5.14136 5.16846 5.22458 5.44565 5.45776 5.71654 7.23803 13.92318 13.98986 14.11103 23.82245 23.83901 23.96728 35.59391 49.86508 49.88848 49.91858 49.97140 163.33251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.705002 -0.212981 -0.486354 -0.341990 -0.400901 -0.328989 -0.254706 -0.394714 -0.146259 0.187641 0.197661 0.162567 0.166816 0.168066 0.330699 0.332319 0.316123 -0.00000 -2.69069628e-01 6.81908552e-02 -8.97451769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6839 0.1733 -2.2811 2.3877 -42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230 15.4510 -11.9323 -3.5187 -10.6046 -1.1262 8.3230 25.4035 9.1403 -5.9735 -6.2283 -27.0539 -23.1219 1.4349 5.8134 1.8555 4.0190 -1014.3182 -368.0393 -298.3759 -61.4875 -41.9609 -40.8837 33.6716 4.2282 11.7845 -276.3207 -236.3053 -95.0252 15.2438 -3.3304 -2.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4325003 3.758E-9 1.241E-5 9.653471,-4.823149,-4.8303219,2.0085044,-7.7707828,-8.6945508 C01[X(C3H8N1O4P1)] -0.4640243 0.8140129 -0.067325 -0.000001592 0.000004678 -0.000012303 0.000005448 0.000001984 0.000008043 -0.000002890 0.000024779 -0.000008910 0.000002034 -0.000013921 -0.000022078 0.000003870 -0.000020392 0.000017641 0.000003213 0.000007498 0.000015779 -0.000005482 -0.000000288 0.000012016 0.000001876 -0.000003701 -0.000009317 -0.000003331 -0.000007278 0.000001740 0.000001263 0.000002480 0.000024589 -0.000000071 0.000021495 0.000005213 0.000001073 -0.000023098 -0.000003125 -0.000002026 -0.000001049 -0.000005891 -0.000002491 -0.000004820 -0.000022107 0.000000947 0.000010474 0.000017591 -0.000000776 -0.000027133 -0.000024406 -0.000001063 0.000028292 0.000005528 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7114,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization fosamine CONF2 octanol EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7113,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; Optimization fosamine CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5979 1.4889 1.6097 1.8732 1.4725 0.9706 1.2269 1.3358 1.0136 1.0117 1.5133 1.0893 1.0919 1.093 1.0944 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 116.8399 107.6458 99.991 110.7791 115.7349 104.6486 122.969 114.7794 119.838 121.1958 118.9421 111.5334 103.6877 108.3352 111.8069 112.1325 108.9512 110.7995 108.8694 111.5438 108.3804 108.9998 108.1588 119.2382 114.5299 126.2319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 35.8681 -89.4554 161.5487 -47.8631 -176.7257 57.8799 63.8523 -116.2236 -169.7173 10.2068 -47.5052 132.4188 80.364 -159.1634 -43.5153 -179.6865 0.2314 -1.4886 178.4293 55.501 174.598 -66.1257 -60.0852 59.0118 178.2881 177.2073 -63.6957 55.5806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00247 0.00329 0.00366 0.00523 0.00714 0.01620 0.03370 0.04309 0.04449 0.04498 0.06018 0.07794 0.08173 0.09565 0.10372 0.10409 0.11877 0.11936 0.12271 0.12457 0.12733 0.13931 0.14121 0.14901 0.15744 0.16599 0.18068 0.24009 0.26077 0.27056 0.31258 0.33433 0.33479 0.33707 0.33808 0.34269 0.35025 0.37650 0.45094 0.46191 0.48332 0.50622 0.58932 0.77015 Angle between quadratic step and forces= 71.68 degrees. 1 2 0.00015120 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.01964 2.81370 3.04184 3.53979 2.78259 1.83413 2.31855 2.52423 1.91534 1.91184 2.85979 2.05853 2.06335 2.06554 2.06806 2.06498 2.03924 1.87877 1.74517 1.93346 2.01996 1.82646 2.14621 2.00328 2.09157 2.11527 2.07593 1.94663 1.80969 1.89081 1.95140 1.95708 1.90156 1.93382 1.90013 1.94681 1.89159 1.90240 1.88773 2.08110 1.99892 2.20316 0.62602 -1.56129 2.81956 -0.83537 -3.08444 1.01019 1.11443 -2.02848 -2.96213 0.17814 -0.82912 2.31114 1.40262 -2.77793 -0.75949 -3.13612 0.00404 -0.02598 3.11418 0.96867 3.04731 -1.15411 -1.04868 1.02995 3.11171 3.09285 -1.11170 0.97006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00011 0.00010 0.00009 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00022 -0.00022 -0.00024 -0.00021 -0.00023 0.00025 0.00023 -0.00004 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00011 0.00010 0.00009 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00022 -0.00022 -0.00024 -0.00021 -0.00023 0.00025 0.00023 -0.00004 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00006 3.01965 2.81369 3.04185 3.53978 2.78261 1.83412 2.31856 2.52423 1.91535 1.91185 2.85978 2.05853 2.06335 2.06554 2.06807 2.06498 2.03924 1.87879 1.74516 1.93345 2.01997 1.82645 2.14622 2.00329 2.09159 2.11529 2.07591 1.94667 1.80967 1.89078 1.95139 1.95709 1.90156 1.93382 1.90011 1.94683 1.89159 1.90240 1.88772 2.08108 1.99895 2.20315 0.62599 -1.56132 2.81955 -0.83526 -3.08435 1.01029 1.11447 -2.02847 -2.96209 0.17816 -0.82910 2.31115 1.40240 -2.77814 -0.75972 -3.13633 0.00381 -0.02573 3.11440 0.96864 3.04726 -1.15417 -1.04872 1.02990 3.11166 3.09282 -1.11175 0.97001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000527 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.766398e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5979 1.4889 1.6097 1.8732 1.4725 0.9706 1.2269 1.3358 1.0136 1.0117 1.5133 1.0893 1.0919 1.093 1.0944 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 116.8399 107.6458 99.991 110.7791 115.7349 104.6486 122.969 114.7794 119.838 121.1958 118.9421 111.5334 103.6877 108.3352 111.8069 112.1325 108.9512 110.7995 108.8694 111.5438 108.3804 108.9998 108.1588 119.2382 114.5299 126.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 35.8681 -89.4554 161.5487 -47.8631 -176.7257 57.8799 63.8523 -116.2236 -169.7173 10.2068 -47.5052 132.4188 80.364 -159.1634 -43.5153 -179.6865 0.2314 -1.4886 178.4293 55.501 174.598 -66.1257 -60.0852 59.0118 178.2881 177.2073 -63.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 263 A 254 A 254 402 263 40 40 603.5543759757 17 17 17 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 -0.0135419969 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.597925 0.000000 1.488944 2.630352 0.000000 1.609675 2.589171 2.551187 0.000000 2.694296 3.114245 3.936868 3.100096 0.000000 2.714895 3.600021 3.085209 3.806757 2.286252 0.000000 2.698593 1.472481 3.172563 3.489814 4.584818 4.872837 0.000000 3.397447 2.468644 3.917544 3.502316 5.305925 5.939094 1.513337 0.000000 1.873174 2.664721 2.854434 2.761316 1.226922 1.335766 4.083406 4.970193 0.000000 3.511210 2.028285 4.064853 4.397278 4.934628 5.303419 1.089325 2.168316 4.558976 0.000000 2.840465 2.090916 2.764461 3.834137 5.074978 4.871509 1.091879 2.174272 4.333404 1.775212 0.000000 3.745183 2.701449 4.587439 3.604908 5.148456 6.190404 2.158628 1.093036 5.070593 2.520803 3.079086 0.000000 4.380853 3.401455 4.692110 4.544541 6.353983 6.873479 2.135200 1.094372 5.979560 2.485652 2.521758 1.773908 0.000000 3.186943 2.794570 3.530925 2.968944 5.350822 5.881822 2.167665 1.092739 4.932453 3.080573 2.510781 1.779470 1.771190 0.000000 3.677771 4.451859 4.090101 4.653421 2.567620 1.013557 5.762198 6.851280 2.039316 6.093652 5.805701 7.027424 7.793872 6.837543 0.000000 2.200612 2.747546 3.411661 0.970580 2.865378 4.149708 3.730933 3.618671 2.926373 4.498591 4.307400 3.422497 4.693625 3.245850 4.883135 0.000000 2.767793 3.763034 2.618141 4.002789 3.181633 1.011704 4.832164 5.945339 2.051285 5.332937 4.605264 6.367820 6.800825 5.822477 1.744505 4.544704 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.149,-.3021,.3272;-.8071,.3608,-.7682;.0618,-1.7796,.4898;-.1228,.4436,1.7276;2.0118,1.5658,-.2204;2.6654,-.5819,-.6528;-2.1704,-.1243,-1.0408;-3.1587,.3925,-.0179;1.8061,.3566,-.2465;-2.3847,.2563,-2.0387;-2.1463,-1.2153,-1.0749;-3.1297,1.4839,.033;-4.1671,.0876,-.3145;-2.9581,-.0155,.9758;3.5883,-.3149,-.9756;-.1292,1.4129,1.6778;2.4232,-1.5637,-.6201; 2.4093930 0.9180049 0.8842020 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= 254 RedAO= T EigKep= 7.48D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.432500270201 -816.432500270 1 8.141340999211e+02 -3.134871033840e+03 9.007566097425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415434149 LenY= 1415364539 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5256 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=533619560. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.59D-14 1.85D-09 XBig12= 6.79D+01 3.94D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.85D-09 XBig12= 2.34D+01 1.21D+00. 51 vectors produced by pass 2 Test12= 1.59D-14 1.85D-09 XBig12= 2.58D-01 5.48D-02. 51 vectors produced by pass 3 Test12= 1.59D-14 1.85D-09 XBig12= 1.12D-03 4.75D-03. 51 vectors produced by pass 4 Test12= 1.59D-14 1.85D-09 XBig12= 2.48D-06 1.33D-04. 41 vectors produced by pass 5 Test12= 1.59D-14 1.85D-09 XBig12= 4.02D-09 6.15D-06. 12 vectors produced by pass 6 Test12= 1.59D-14 1.85D-09 XBig12= 5.35D-12 2.78D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 1.85D-09 XBig12= 8.07D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 311 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.798 -1.514 109.707 -3.540 3.010 86.434 105.283 -1.908 127.134 -3.245 2.679 91.992 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3640.100S Mon Sep 9 12:01:13 2024 -77.19027 -19.16826 -19.16433 -19.12489 -19.10604 -14.35883 -10.30431 -10.23540 -10.16315 -6.67358 -4.83630 -4.83506 -4.83353 -1.09657 -1.06604 -1.04664 -0.99030 -0.93505 -0.77280 -0.68281 -0.63699 -0.60614 -0.57709 -0.54318 -0.51427 -0.47986 -0.46198 -0.45967 -0.44084 -0.43397 -0.41422 -0.39701 -0.38692 -0.37374 -0.34839 -0.34391 -0.33311 -0.31745 -0.30282 -0.27954 -0.03464 -0.00398 0.01602 0.02073 0.02980 0.03678 0.05278 0.05986 0.06254 0.07061 0.07461 0.08337 0.09060 0.09555 0.09947 0.11122 0.11366 0.12114 0.12499 0.13327 0.13992 0.14596 0.15602 0.16243 0.16393 0.17151 0.17409 0.18648 0.19532 0.20757 0.21793 0.22474 0.23068 0.23941 0.25527 0.26507 0.26917 0.27483 0.27725 0.28523 0.28838 0.29307 0.29714 0.30347 0.30909 0.31374 0.33063 0.33557 0.34325 0.36357 0.36942 0.38917 0.40118 0.41972 0.42596 0.43707 0.46684 0.47644 0.51267 0.52646 0.53890 0.56174 0.56923 0.60148 0.60357 0.63085 0.63619 0.66571 0.67178 0.69044 0.70521 0.71675 0.72721 0.75144 0.77751 0.79905 0.80930 0.83587 0.84893 0.85581 0.89799 0.92292 0.96136 0.99992 1.00468 1.01249 1.03715 1.08685 1.09931 1.11946 1.13249 1.14195 1.14295 1.15579 1.16420 1.17759 1.19335 1.20078 1.23026 1.24146 1.25591 1.29623 1.35448 1.37159 1.40524 1.42207 1.45154 1.50215 1.52695 1.53605 1.56279 1.57747 1.59077 1.60057 1.61270 1.63971 1.66364 1.68715 1.70989 1.71315 1.72088 1.73667 1.77403 1.77987 1.79645 1.81227 1.86110 1.87011 1.90235 1.94410 1.96977 2.04486 2.05351 2.10068 2.10540 2.17437 2.25984 2.28317 2.32167 2.34786 2.41369 2.45146 2.48040 2.48969 2.54919 2.56112 2.57200 2.58689 2.62389 2.63925 2.68751 2.74741 2.77656 2.78803 2.81097 2.82425 2.83302 2.84079 2.85152 2.85828 2.89310 2.89559 2.91317 2.92756 2.97997 3.00519 3.03847 3.08134 3.08344 3.10774 3.11880 3.16063 3.26861 3.28247 3.32608 3.40827 3.42210 3.56437 3.58105 3.78486 3.80477 3.81146 3.83450 3.83832 3.89893 3.96366 4.21651 4.72149 4.81257 4.97215 5.00237 5.01056 5.03011 5.04989 5.08447 5.14136 5.16845 5.22458 5.44565 5.45776 5.71654 7.23803 13.92318 13.98986 14.11103 23.82245 23.83901 23.96728 35.59391 49.86508 49.88848 49.91858 49.97140 163.33251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.705002 -0.212981 -0.486355 -0.341989 -0.400902 -0.328989 -0.254706 -0.394714 -0.146259 0.187641 0.197661 0.162567 0.166816 0.168066 0.330699 0.332319 0.316123 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O O N C C C 0.705002 -0.212981 -0.486355 -0.009670 -0.400902 0.317833 0.130596 0.102734 -0.146259 0.00000 -2.69069819e-01 6.81905573e-02 -8.97451032e-01 1.09797834e+02 -1.51373953e+00 1.09707337e+02 -3.54004361e+00 3.00995910e+00 8.64343681e+01 -0.0029 -0.0025 0.0018 14.4147 17.6659 26.0671 35.5570 46.9725 73.6622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7137 46.8185 73.2262 124.3972 169.0651 196.4855 269.6151 285.8099 315.3664 386.5833 402.8019 420.0402 425.8012 443.3671 538.3849 546.0640 674.1032 704.2233 753.5483 822.3382 861.7689 933.1065 1007.4237 1026.0777 1102.1075 1109.3004 1177.9372 1218.7738 1311.7185 1352.4895 1394.3559 1416.4814 1474.2564 1481.5636 1502.5372 1603.4905 1689.1139 3030.7530 3070.3978 3098.7384 3102.5506 3134.9034 3526.1222 3652.5031 3748.0066 2.9576 4.4297 4.3308 3.5743 5.6742 3.3180 1.4207 2.6895 4.7795 1.5190 2.8154 1.6117 3.3692 4.6018 2.1960 2.3429 3.7943 3.2281 4.8914 1.1295 12.0660 3.3456 2.3164 1.4637 1.8227 2.0037 1.5916 9.4611 1.0970 3.7242 1.2172 1.2753 1.0400 1.0555 1.0837 1.2711 9.0732 1.0353 1.0631 1.1001 1.1031 1.1084 1.0460 1.1068 1.0663 0.0016 0.0057 0.0137 0.0326 0.0956 0.0755 0.0608 0.1294 0.2801 0.1338 0.2691 0.1675 0.3599 0.5330 0.3750 0.4116 1.0159 0.9432 1.6365 0.4500 5.2795 1.7163 1.3851 0.9079 1.3044 1.4527 1.3012 8.2801 1.1121 4.0137 1.3943 1.5075 1.3318 1.3650 1.4415 1.9255 15.2520 5.6030 5.9051 6.2238 6.2562 6.4179 7.6629 8.6997 8.8249 1.3605 22.7982 3.9659 6.5042 57.5257 28.7350 8.6806 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4325003 3.854E-9 1.241E-5 0.1267919 0.1378745 -816.2946258 -816.2936816 -816.3435162 9.653472,-4.8231463,-4.8303257,2.0085041,-7.7707881,-8.6945553 C01 [X(C3H8N1O4P1)] -0.4640243 0.8140121 -0.0673252 2.8309291 -0.1615013 -0.0654442 -0.5305626 2.6231364 -0.0936476 -0.3164605 -0.0974143 2.8661579 -2.4427852 0.1920347 0.0940619 0.4837182 -0.9327216 -0.0730118 0.1396843 -0.131033 -0.815898 -1.1025308 -0.1075148 -0.1046756 -0.0556894 -1.0289452 -0.2835045 -0.0695 -0.2839499 -1.4874697 -0.9197493 -0.0129212 -0.0318486 0.028248 -1.2385497 0.4713851 -0.0110156 0.6078392 -1.2260159 -0.8318434 -0.2500618 -0.4120611 -0.2469808 -0.6432668 -0.3626878 -0.1331447 -0.1551989 -1.8864329 -0.8921771 -0.1212999 0.6461696 -0.1655529 -0.6833342 0.4106761 0.2684183 0.1354006 -1.2691778 1.4846504 0.0351999 -0.0018482 0.1517869 0.4005814 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106.9021871|7.9291257|88.6144215|-2.2226159|0.4957207|110.4229307 -0.000001614 0.000004585 -0.000012077 0.000005425 0.000002020 0.000008032 -0.000002883 0.000024769 -0.000008994 0.000002050 -0.000013869 -0.000022081 0.000003888 -0.000020374 0.000017756 0.000003203 0.000007506 0.000015827 -0.000005462 -0.000000276 0.000012030 0.000001869 -0.000003718 -0.000009312 -0.000003315 -0.000007281 0.000001521 0.000001259 0.000002482 0.000024588 -0.000000071 0.000021493 0.000005201 0.000001073 -0.000023097 -0.000003129 -0.000002025 -0.000001048 -0.000005892 -0.000002491 -0.000004817 -0.000022108 0.000000942 0.000010468 0.000017591 -0.000000783 -0.000027138 -0.000024487 -0.000001065 0.000028294 0.000005536 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7114,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7113,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fosamine CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 263 A 254 A 254 402 263 40 40 603.5543759757 17 17 17 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 -0.0135419969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.597925 0.000000 1.488944 2.630352 0.000000 1.609675 2.589171 2.551187 0.000000 2.694296 3.114245 3.936868 3.100096 0.000000 2.714895 3.600021 3.085209 3.806757 2.286252 0.000000 2.698593 1.472481 3.172563 3.489814 4.584818 4.872837 0.000000 3.397447 2.468644 3.917544 3.502316 5.305925 5.939094 1.513337 0.000000 1.873174 2.664721 2.854434 2.761316 1.226922 1.335766 4.083406 4.970193 0.000000 3.511210 2.028285 4.064853 4.397278 4.934628 5.303419 1.089325 2.168316 4.558976 0.000000 2.840465 2.090916 2.764461 3.834137 5.074978 4.871509 1.091879 2.174272 4.333404 1.775212 0.000000 3.745183 2.701449 4.587439 3.604908 5.148456 6.190404 2.158628 1.093036 5.070593 2.520803 3.079086 0.000000 4.380853 3.401455 4.692110 4.544541 6.353983 6.873479 2.135200 1.094372 5.979560 2.485652 2.521758 1.773908 0.000000 3.186943 2.794570 3.530925 2.968944 5.350822 5.881822 2.167665 1.092739 4.932453 3.080573 2.510781 1.779470 1.771190 0.000000 3.677771 4.451859 4.090101 4.653421 2.567620 1.013557 5.762198 6.851280 2.039316 6.093652 5.805701 7.027424 7.793872 6.837543 0.000000 2.200612 2.747546 3.411661 0.970580 2.865378 4.149708 3.730933 3.618671 2.926373 4.498591 4.307400 3.422497 4.693625 3.245850 4.883135 0.000000 2.767793 3.763034 2.618141 4.002789 3.181633 1.011704 4.832164 5.945339 2.051285 5.332937 4.605264 6.367820 6.800825 5.822477 1.744505 4.544704 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.149,-.3021,.3272;-.8071,.3608,-.7682;.0618,-1.7796,.4898;-.1228,.4436,1.7276;2.0118,1.5658,-.2204;2.6654,-.5819,-.6528;-2.1704,-.1243,-1.0408;-3.1587,.3925,-.0179;1.8061,.3566,-.2465;-2.3847,.2563,-2.0387;-2.1463,-1.2153,-1.0749;-3.1297,1.4839,.033;-4.1671,.0876,-.3145;-2.9581,-.0155,.9758;3.5883,-.3149,-.9756;-.1292,1.4129,1.6778;2.4232,-1.5637,-.6201; 2.4093930 0.9180049 0.8842020 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= 254 RedAO= T EigKep= 7.48D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.432500270186 -816.432500270 1 8.141340984180e+02 -3.134871035756e+03 9.007566131614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415434149 LenY= 1415364539 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. PT69.300S Mon Sep 9 12:01:22 2024 -77.19027 -19.16826 -19.16433 -19.12489 -19.10604 -14.35883 -10.30431 -10.23540 -10.16315 -6.67358 -4.83630 -4.83506 -4.83353 -1.09657 -1.06604 -1.04665 -0.99030 -0.93505 -0.77280 -0.68281 -0.63699 -0.60614 -0.57709 -0.54318 -0.51427 -0.47986 -0.46198 -0.45967 -0.44084 -0.43397 -0.41422 -0.39701 -0.38692 -0.37374 -0.34839 -0.34391 -0.33311 -0.31745 -0.30282 -0.27954 -0.03464 -0.00398 0.01602 0.02073 0.02980 0.03678 0.05278 0.05986 0.06254 0.07061 0.07461 0.08337 0.09060 0.09555 0.09947 0.11122 0.11366 0.12114 0.12499 0.13327 0.13992 0.14596 0.15602 0.16243 0.16393 0.17151 0.17409 0.18648 0.19532 0.20757 0.21793 0.22474 0.23068 0.23941 0.25527 0.26507 0.26917 0.27483 0.27725 0.28523 0.28838 0.29307 0.29714 0.30347 0.30909 0.31374 0.33063 0.33557 0.34325 0.36357 0.36942 0.38917 0.40118 0.41972 0.42596 0.43707 0.46684 0.47644 0.51267 0.52646 0.53890 0.56174 0.56923 0.60148 0.60357 0.63085 0.63619 0.66571 0.67178 0.69044 0.70521 0.71675 0.72721 0.75144 0.77751 0.79905 0.80930 0.83587 0.84893 0.85581 0.89799 0.92292 0.96136 0.99992 1.00468 1.01249 1.03715 1.08685 1.09931 1.11946 1.13249 1.14195 1.14295 1.15579 1.16420 1.17759 1.19335 1.20078 1.23026 1.24146 1.25591 1.29623 1.35448 1.37159 1.40524 1.42207 1.45154 1.50215 1.52695 1.53605 1.56279 1.57747 1.59077 1.60057 1.61270 1.63971 1.66364 1.68715 1.70989 1.71315 1.72088 1.73667 1.77403 1.77987 1.79645 1.81227 1.86110 1.87011 1.90235 1.94410 1.96977 2.04486 2.05351 2.10068 2.10540 2.17437 2.25984 2.28317 2.32167 2.34786 2.41369 2.45146 2.48040 2.48969 2.54919 2.56112 2.57200 2.58689 2.62389 2.63925 2.68751 2.74741 2.77656 2.78803 2.81097 2.82425 2.83302 2.84079 2.85152 2.85828 2.89310 2.89559 2.91317 2.92756 2.97997 3.00519 3.03847 3.08134 3.08344 3.10774 3.11880 3.16063 3.26861 3.28247 3.32608 3.40827 3.42210 3.56437 3.58105 3.78486 3.80477 3.81146 3.83450 3.83832 3.89893 3.96366 4.21651 4.72149 4.81257 4.97215 5.00237 5.01056 5.03011 5.04989 5.08447 5.14136 5.16846 5.22458 5.44565 5.45776 5.71654 7.23803 13.92318 13.98986 14.11103 23.82245 23.83901 23.96728 35.59391 49.86508 49.88848 49.91858 49.97140 163.33251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.705002 -0.212981 -0.486354 -0.341990 -0.400901 -0.328989 -0.254706 -0.394714 -0.146259 0.187641 0.197661 0.162567 0.166816 0.168066 0.330699 0.332319 0.316123 -0.00000 -0.6839 0.1733 -2.2811 2.3877 -42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230 15.4510 -11.9323 -3.5187 -10.6046 -1.1262 8.3230 25.4035 9.1403 -5.9735 -6.2283 -27.0539 -23.1219 1.4349 5.8134 1.8555 4.0190 -1014.3182 -368.0392 -298.3759 -61.4875 -41.9609 -40.8837 33.6716 4.2282 11.7845 -276.3207 -236.3053 -95.0252 15.2438 -3.3304 -2.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction fosamine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4325003 RMSD=6.704e-09 Dipole=-0.4640243,0.8140134,-0.0673246 Quadrupole=9.6534702,-4.8231522,-4.830318,2.0085051,-7.7707773,-8.6945461 PG=C01 [X(C3H8N1O4P1)] 0 0.1440373267 -0.2746046246 -0.3203384332 0 -1.0016925408 0.6965595252 0.2251029409 0 0.0185710041 -0.736958447 -1.7301050823 0 0.2409669605 -1.5278350438 0.6851815626 0 1.927311617 1.0149002681 1.2341197601 0 2.3496550107 1.1509187524 -1.0086625678 0 -2.4148170968 0.5689872646 -0.1686041734 0 -3.1130831461 -0.5221175453 0.6137663758 0 1.6574459155 0.7598491648 0.0647353867 0 -2.8321735783 1.5518452435 0.0468763123 0 -2.4568906369 0.3942244639 -1.2455849568 0 -3.0155210166 -0.3518659142 1.6890445753 0 -4.1772264946 -0.5150931298 0.3584253296 0 -2.7113500687 -1.5091432806 0.3719628556 0 3.1865297303 1.7107925486 -0.8925627048 0 0.2745265509 -1.2926801001 1.6262455605 0 2.069948069 0.8760873194 -1.9412812439 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7113,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fosamine CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 263 A 254 A 254 402 263 40 40 603.5543759757 17 17 17 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 -0.0135419969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.597925 0.000000 1.488944 2.630352 0.000000 1.609675 2.589171 2.551187 0.000000 2.694296 3.114245 3.936868 3.100096 0.000000 2.714895 3.600021 3.085209 3.806757 2.286252 0.000000 2.698593 1.472481 3.172563 3.489814 4.584818 4.872837 0.000000 3.397447 2.468644 3.917544 3.502316 5.305925 5.939094 1.513337 0.000000 1.873174 2.664721 2.854434 2.761316 1.226922 1.335766 4.083406 4.970193 0.000000 3.511210 2.028285 4.064853 4.397278 4.934628 5.303419 1.089325 2.168316 4.558976 0.000000 2.840465 2.090916 2.764461 3.834137 5.074978 4.871509 1.091879 2.174272 4.333404 1.775212 0.000000 3.745183 2.701449 4.587439 3.604908 5.148456 6.190404 2.158628 1.093036 5.070593 2.520803 3.079086 0.000000 4.380853 3.401455 4.692110 4.544541 6.353983 6.873479 2.135200 1.094372 5.979560 2.485652 2.521758 1.773908 0.000000 3.186943 2.794570 3.530925 2.968944 5.350822 5.881822 2.167665 1.092739 4.932453 3.080573 2.510781 1.779470 1.771190 0.000000 3.677771 4.451859 4.090101 4.653421 2.567620 1.013557 5.762198 6.851280 2.039316 6.093652 5.805701 7.027424 7.793872 6.837543 0.000000 2.200612 2.747546 3.411661 0.970580 2.865378 4.149708 3.730933 3.618671 2.926373 4.498591 4.307400 3.422497 4.693625 3.245850 4.883135 0.000000 2.767793 3.763034 2.618141 4.002789 3.181633 1.011704 4.832164 5.945339 2.051285 5.332937 4.605264 6.367820 6.800825 5.822477 1.744505 4.544704 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.149,-.3021,.3272;-.8071,.3608,-.7682;.0618,-1.7796,.4898;-.1228,.4436,1.7276;2.0118,1.5658,-.2204;2.6654,-.5819,-.6528;-2.1704,-.1243,-1.0408;-3.1587,.3925,-.0179;1.8061,.3566,-.2465;-2.3847,.2563,-2.0387;-2.1463,-1.2153,-1.0749;-3.1297,1.4839,.033;-4.1671,.0876,-.3145;-2.9581,-.0155,.9758;3.5883,-.3149,-.9756;-.1292,1.4129,1.6778;2.4232,-1.5637,-.6201; 2.4093930 0.9180049 0.8842020 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= 254 RedAO= T EigKep= 7.48D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.432500270185 -816.432500270 1 8.141340984180e+02 -3.134871035756e+03 9.007566131614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415434149 LenY= 1415364539 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 5.1153 242.38 0.0025 0.000 40 41 0.69795 -816.244515405 2 Singlet-A 6.6145 187.44 0.0084 0.000 39 41 0.25026 40 42 0.64493 3 Singlet-A 6.7634 183.32 0.0042 0.000 38 41 0.68018 39 41 -0.11821 40 42 0.12467 4 Singlet-A 6.8502 180.99 0.1337 0.000 38 41 0.15205 39 41 0.58152 40 42 -0.22172 40 43 -0.21807 40 44 0.11820 5 Singlet-A 7.1495 173.42 0.0292 0.000 36 41 0.28213 37 41 0.60644 40 43 -0.17008 6 Singlet-A 7.2394 171.26 0.0074 0.000 39 42 0.64468 39 43 -0.18864 40 43 0.17966 7 Singlet-A 7.3148 169.50 0.0881 0.000 36 41 -0.26614 37 41 0.27384 39 41 0.16149 39 42 -0.13054 40 43 0.48602 40 44 0.12433 40 45 -0.18496 8 Singlet-A 7.3299 169.15 0.0694 0.000 35 41 -0.25327 36 41 0.49100 37 41 -0.15496 39 41 0.13445 39 42 -0.12678 40 43 0.33284 9 Singlet-A 7.4049 167.44 0.0959 0.000 36 41 0.12149 37 41 -0.14213 40 42 0.10035 40 44 0.62336 40 45 -0.17088 10 Singlet-A 7.6145 162.83 0.0146 0.000 35 41 0.11595 38 42 0.66771 PT2388.300S Mon Sep 9 12:06:22 2024 -77.19027 -19.16826 -19.16433 -19.12489 -19.10604 -14.35883 -10.30431 -10.23540 -10.16315 -6.67358 -4.83630 -4.83506 -4.83353 -1.09657 -1.06604 -1.04665 -0.99030 -0.93505 -0.77280 -0.68281 -0.63699 -0.60614 -0.57709 -0.54318 -0.51427 -0.47986 -0.46198 -0.45967 -0.44084 -0.43397 -0.41422 -0.39701 -0.38692 -0.37374 -0.34839 -0.34391 -0.33311 -0.31745 -0.30282 -0.27954 -0.03464 -0.00398 0.01602 0.02073 0.02980 0.03678 0.05278 0.05986 0.06254 0.07061 0.07461 0.08337 0.09060 0.09555 0.09947 0.11122 0.11366 0.12114 0.12499 0.13327 0.13992 0.14596 0.15602 0.16243 0.16393 0.17151 0.17409 0.18648 0.19532 0.20757 0.21793 0.22474 0.23068 0.23941 0.25527 0.26507 0.26917 0.27483 0.27725 0.28523 0.28838 0.29307 0.29714 0.30347 0.30909 0.31374 0.33063 0.33557 0.34325 0.36357 0.36942 0.38917 0.40118 0.41972 0.42596 0.43707 0.46684 0.47644 0.51267 0.52646 0.53890 0.56174 0.56923 0.60148 0.60357 0.63085 0.63619 0.66571 0.67178 0.69044 0.70521 0.71675 0.72721 0.75144 0.77751 0.79905 0.80930 0.83587 0.84893 0.85581 0.89799 0.92292 0.96136 0.99992 1.00468 1.01249 1.03715 1.08685 1.09931 1.11946 1.13249 1.14195 1.14295 1.15579 1.16420 1.17759 1.19335 1.20078 1.23026 1.24146 1.25591 1.29623 1.35448 1.37159 1.40524 1.42207 1.45154 1.50215 1.52695 1.53605 1.56279 1.57747 1.59077 1.60057 1.61270 1.63971 1.66364 1.68715 1.70989 1.71315 1.72088 1.73667 1.77403 1.77987 1.79645 1.81227 1.86110 1.87011 1.90235 1.94410 1.96977 2.04486 2.05351 2.10068 2.10540 2.17437 2.25984 2.28317 2.32167 2.34786 2.41369 2.45146 2.48040 2.48969 2.54919 2.56112 2.57200 2.58689 2.62389 2.63925 2.68751 2.74741 2.77656 2.78803 2.81097 2.82425 2.83302 2.84079 2.85152 2.85828 2.89310 2.89559 2.91317 2.92756 2.97997 3.00519 3.03847 3.08134 3.08344 3.10774 3.11880 3.16063 3.26861 3.28247 3.32608 3.40827 3.42210 3.56437 3.58105 3.78486 3.80477 3.81146 3.83450 3.83832 3.89893 3.96366 4.21651 4.72149 4.81257 4.97215 5.00237 5.01056 5.03011 5.04989 5.08447 5.14136 5.16846 5.22458 5.44565 5.45776 5.71654 7.23803 13.92318 13.98986 14.11103 23.82245 23.83901 23.96728 35.59391 49.86508 49.88848 49.91858 49.97140 163.33251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.705002 -0.212981 -0.486354 -0.341990 -0.400901 -0.328989 -0.254706 -0.394714 -0.146259 0.187641 0.197661 0.162567 0.166816 0.168066 0.330699 0.332319 0.316123 -0.00000 -0.6839 0.1733 -2.2811 2.3877 -42.2125 -69.5958 -61.1823 -10.6046 -1.1262 8.3230 15.4510 -11.9323 -3.5187 -10.6046 -1.1262 8.3230 25.4035 9.1403 -5.9735 -6.2283 -27.0539 -23.1219 1.4349 5.8134 1.8555 4.0190 -1014.3182 -368.0392 -298.3759 -61.4875 -41.9609 -40.8837 33.6716 4.2282 11.7845 -276.3207 -236.3053 -95.0252 15.2438 -3.3304 -2.9374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum fosamine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4325003 RMSD=6.704e-09 PG=C01 [X(C3H8N1O4P1)] 0 0.1440373267 -0.2746046246 -0.3203384332 0 -1.0016925408 0.6965595252 0.2251029409 0 0.0185710041 -0.736958447 -1.7301050823 0 0.2409669605 -1.5278350438 0.6851815626 0 1.927311617 1.0149002681 1.2341197601 0 2.3496550107 1.1509187524 -1.0086625678 0 -2.4148170968 0.5689872646 -0.1686041734 0 -3.1130831461 -0.5221175453 0.6137663758 0 1.6574459155 0.7598491648 0.0647353867 0 -2.8321735783 1.5518452435 0.0468763123 0 -2.4568906369 0.3942244639 -1.2455849568 0 -3.0155210166 -0.3518659142 1.6890445753 0 -4.1772264946 -0.5150931298 0.3584253296 0 -2.7113500687 -1.5091432806 0.3719628556 0 3.1865297303 1.7107925486 -0.8925627048 0 0.2745265509 -1.2926801001 1.6262455605 0 2.069948069 0.8760873194 -1.9412812439 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.144,-.2746,-.3203;-1.0017,.6966,.2251;.0186,-.737,-1.7301;.241,-1.5278,.6852;1.9273,1.0149,1.2341;2.3497,1.1509,-1.0087;-2.4148,.569,-.1686;-3.1131,-.5221,.6138;1.6574,.7598,.0647;-2.8322,1.5518,.0469;-2.4569,.3942,-1.2456;-3.0155,-.3519,1.689;-4.1772,-.5151,.3584;-2.7113,-1.5091,.372;3.1865,1.7108,-.8926;.2745,-1.2927,1.6262;2.0699,.8761,-1.9413; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fosamine CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 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 485 A 431 A 431 624 485 40 40 603.5543759757 17 17 17 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 -0.0135419969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.597925 0.000000 1.488944 2.630352 0.000000 1.609675 2.589171 2.551187 0.000000 2.694296 3.114245 3.936868 3.100096 0.000000 2.714895 3.600021 3.085209 3.806757 2.286252 0.000000 2.698593 1.472481 3.172563 3.489814 4.584818 4.872837 0.000000 3.397447 2.468644 3.917544 3.502316 5.305925 5.939094 1.513337 0.000000 1.873174 2.664721 2.854434 2.761316 1.226922 1.335766 4.083406 4.970193 0.000000 3.511210 2.028285 4.064853 4.397278 4.934628 5.303419 1.089325 2.168316 4.558976 0.000000 2.840465 2.090916 2.764461 3.834137 5.074978 4.871509 1.091879 2.174272 4.333404 1.775212 0.000000 3.745183 2.701449 4.587439 3.604908 5.148456 6.190404 2.158628 1.093036 5.070593 2.520803 3.079086 0.000000 4.380853 3.401455 4.692110 4.544541 6.353983 6.873479 2.135200 1.094372 5.979560 2.485652 2.521758 1.773908 0.000000 3.186943 2.794570 3.530925 2.968944 5.350822 5.881822 2.167665 1.092739 4.932453 3.080573 2.510781 1.779470 1.771190 0.000000 3.677771 4.451859 4.090101 4.653421 2.567620 1.013557 5.762198 6.851280 2.039316 6.093652 5.805701 7.027424 7.793872 6.837543 0.000000 2.200612 2.747546 3.411661 0.970580 2.865378 4.149708 3.730933 3.618671 2.926373 4.498591 4.307400 3.422497 4.693625 3.245850 4.883135 0.000000 2.767793 3.763034 2.618141 4.002789 3.181633 1.011704 4.832164 5.945339 2.051285 5.332937 4.605264 6.367820 6.800825 5.822477 1.744505 4.544704 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.149,-.3021,.3272;-.8071,.3608,-.7682;.0618,-1.7796,.4898;-.1228,.4436,1.7276;2.0118,1.5658,-.2204;2.6654,-.5819,-.6528;-2.1704,-.1243,-1.0408;-3.1587,.3925,-.0179;1.8061,.3566,-.2465;-2.3847,.2563,-2.0387;-2.1463,-1.2153,-1.0749;-3.1297,1.4839,.033;-4.1671,.0876,-.3145;-2.9581,-.0155,.9758;3.5883,-.3149,-.9756;-.1292,1.4129,1.6778;2.4232,-1.5637,-.6201; 2.4093930 0.9180049 0.8842020 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= 431 RedAO= T EigKep= 5.22D-05 NBF= 431 NBsUse= 431 1.00D-06 EigRej= -1.00D+00 NBFU= 431 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= 485 485 485 485 485 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.435234561511 -816.496161334070 -0.060926772559 -816.495766417911 0.000394916159 -816.497376607996 -0.001610190085 -816.497446827384 -0.000070219388 -816.497452082760 -0.000005255376 -816.497453307112 -0.000001224352 -816.497453346946 -0.000000039835 -816.497453363292 -0.000000016345 -816.497453363691 -0.000000000400 -816.497453363769 -0.000000000078 -816.497453364 11 8.139133736459e+02 -3.135218438414e+03 9.012597874980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415098717 LenY= 1414863007 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. PT1831.800S Mon Sep 9 12:10:12 2024 -77.17409 -19.16660 -19.16308 -19.12254 -19.10302 -14.35638 -10.29932 -10.23314 -10.16157 -6.65358 -4.81664 -4.81530 -4.81400 -1.08906 -1.06072 -1.04130 -0.98182 -0.93156 -0.77009 -0.67808 -0.63399 -0.60130 -0.57307 -0.53979 -0.51079 -0.47802 -0.46022 -0.45592 -0.43835 -0.43105 -0.41322 -0.39562 -0.38623 -0.37252 -0.34662 -0.34213 -0.33239 -0.31673 -0.30157 -0.27781 -0.03385 -0.00411 0.01531 0.01976 0.02853 0.03584 0.05165 0.05752 0.06091 0.06864 0.07249 0.08225 0.08869 0.09408 0.09711 0.10996 0.11174 0.12056 0.12329 0.13261 0.13748 0.14311 0.15295 0.15907 0.16100 0.16884 0.16986 0.18231 0.18887 0.20023 0.21048 0.21669 0.22315 0.23149 0.24409 0.24544 0.25686 0.25851 0.26237 0.26930 0.27611 0.28021 0.28250 0.28792 0.29735 0.30305 0.31118 0.31579 0.32555 0.33741 0.33972 0.34996 0.35566 0.36686 0.37267 0.37689 0.39602 0.40476 0.41791 0.43325 0.45057 0.46191 0.47534 0.47825 0.49233 0.50696 0.50983 0.52207 0.53011 0.54134 0.56027 0.57084 0.57780 0.58588 0.59647 0.60155 0.62516 0.63447 0.63644 0.65512 0.66033 0.67326 0.67971 0.68689 0.69221 0.69509 0.71038 0.71592 0.73217 0.74537 0.75404 0.77737 0.78164 0.81217 0.82838 0.83485 0.84686 0.85637 0.86974 0.88655 0.89913 0.90778 0.91520 0.92580 0.93039 0.95222 0.97962 0.98140 0.99020 0.99280 1.00990 1.01456 1.02512 1.03239 1.04979 1.05590 1.06631 1.08950 1.09565 1.10440 1.10857 1.11811 1.11955 1.13437 1.14949 1.15192 1.17014 1.17773 1.18299 1.19913 1.20731 1.21670 1.22287 1.23760 1.24838 1.25055 1.26443 1.28911 1.29894 1.31659 1.32063 1.33958 1.34685 1.37056 1.38966 1.39803 1.40561 1.42130 1.42370 1.43519 1.44384 1.45321 1.47542 1.47916 1.49181 1.49598 1.53221 1.54400 1.56246 1.59891 1.61572 1.65141 1.65962 1.67220 1.68607 1.73453 1.76639 1.77341 1.79277 1.82333 1.82696 1.84116 1.88352 1.88676 1.90327 1.93488 1.95155 1.96904 2.02729 2.03797 2.05932 2.08727 2.10632 2.11896 2.15347 2.17534 2.19991 2.23698 2.24285 2.25064 2.26474 2.28631 2.31288 2.34516 2.34927 2.41271 2.43999 2.48991 2.57429 2.65758 2.67806 2.71007 2.75745 2.78884 2.82485 2.86333 2.89756 2.90756 2.92887 2.95289 2.96834 3.02584 3.03831 3.04865 3.08218 3.09369 3.10512 3.13845 3.15430 3.19514 3.20683 3.21315 3.23416 3.23945 3.27325 3.29021 3.30070 3.33370 3.35580 3.38497 3.44133 3.47998 3.50182 3.51349 3.51959 3.54410 3.54838 3.56620 3.57386 3.57459 3.61405 3.61689 3.63200 3.65594 3.66336 3.67553 3.69129 3.70133 3.71383 3.78873 3.80932 3.84404 3.85564 3.92504 3.93597 3.96468 3.97721 4.01346 4.04660 4.07115 4.09371 4.09997 4.13213 4.17704 4.20590 4.24319 4.27512 4.29170 4.30779 4.32872 4.35044 4.36853 4.38967 4.41120 4.49754 4.49959 4.51671 4.55808 4.57252 4.61864 4.63642 4.64110 4.66252 4.67903 4.69720 4.72871 4.75325 4.78734 4.80524 4.99152 5.04220 5.04952 5.06236 5.08610 5.09480 5.10901 5.12209 5.14807 5.16953 5.19180 5.22383 5.24624 5.25754 5.27588 5.29294 5.34612 5.36039 5.36847 5.38934 5.41869 5.44654 5.48532 5.52127 5.52867 5.53344 5.56779 5.57250 5.59619 5.66235 5.69243 5.71240 5.72689 5.73411 5.75307 5.76108 5.81083 5.84082 5.91764 5.98209 6.08150 6.25281 6.27218 6.27324 6.30959 6.35969 6.63292 6.85804 7.02409 7.17248 7.19968 7.21173 7.28779 7.39688 7.45263 7.49309 7.71654 7.81199 7.87622 7.96854 7.99748 8.21361 8.23131 8.34016 8.36674 10.20325 10.49090 10.69362 10.96218 11.19863 14.15190 14.16972 14.28844 14.34369 14.35685 14.37272 14.38128 14.39075 14.39658 14.40913 14.42033 14.44175 14.49466 14.51512 14.53340 14.65000 14.67055 14.77430 14.78494 14.88554 14.88892 15.03958 15.12470 24.22089 24.49464 25.07763 36.11392 50.03226 50.11938 50.15253 50.39057 164.37890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 1.051920 -0.599708 -0.613598 -0.487745 -0.743279 -0.664112 0.070506 -0.432068 0.798139 0.164889 0.181209 0.159994 0.163734 0.169577 0.232491 0.290335 0.257717 -0.00000 -0.7473 0.1795 -2.1749 2.3067 -42.4300 -68.9395 -60.2830 -10.5728 -1.1596 8.0140 14.7875 -11.7220 -3.0655 -10.5728 -1.1596 8.0140 25.5610 8.3852 -4.6551 -6.2917 -26.7615 -22.5449 1.3520 5.8068 2.0067 4.1220 -1018.9932 -364.2662 -293.6336 -61.6444 -41.4542 -40.1898 32.5406 3.7148 11.4568 -276.0817 -236.2981 -94.6670 14.9480 -3.2813 -2.9614 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-09T00:00:00.000 0 Single Point fosamine CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4974534 RMSD=3.680e-09 Dipole=-0.4785473,0.7691193,-0.055141 Quadrupole=9.1915663,-4.4337117,-4.7578546,1.8606576,-7.738438,-8.5032612 PG=C01 [X(C3H8N1O4P1)] 0 0.1440373267 -0.2746046246 -0.3203384332 0 -1.0016925408 0.6965595252 0.2251029409 0 0.0185710041 -0.736958447 -1.7301050823 0 0.2409669605 -1.5278350438 0.6851815626 0 1.927311617 1.0149002681 1.2341197601 0 2.3496550107 1.1509187524 -1.0086625678 0 -2.4148170968 0.5689872646 -0.1686041734 0 -3.1130831461 -0.5221175453 0.6137663758 0 1.6574459155 0.7598491648 0.0647353867 0 -2.8321735783 1.5518452435 0.0468763123 0 -2.4568906369 0.3942244639 -1.2455849568 0 -3.0155210166 -0.3518659142 1.6890445753 0 -4.1772264946 -0.5150931298 0.3584253296 0 -2.7113500687 -1.5091432806 0.3719628556 0 3.1865297303 1.7107925486 -0.8925627048 0 0.2745265509 -1.2926801001 1.6262455605 0 2.069948069 0.8760873194 -1.9412812439