Gaussian 09 GINC-KIMIK2035 CBGUSER 000185992 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 117.00006099999999 0 1 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30135.inp" -scrdir="/scratch/" chk=000185992.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 3 5 5 5 6 6 7 7 7 2 3 4 6 14 15 6 12 13 7 8 9 10 11 1.6605 1.6598 1.4748 1.8796 0.9944 0.9908 1.4863 1.0243 1.0201 1.5149 1.1194 1.1017 1.0983 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 12 1 1 1 5 5 7 6 6 6 9 9 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 4 6 6 14 15 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 97.0406 115.3433 106.3589 115.7859 100.9609 118.4001 116.158 116.3617 111.242 110.7879 105.5611 94.1128 112.2301 110.678 116.9479 111.413 110.4689 113.5477 111.2531 111.7287 106.83 106.6018 106.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 5 7 8 5 7 8 5 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 -161.1543 75.9246 -57.5084 -68.6553 53.9368 -176.8946 56.2157 177.5627 -58.5164 156.9915 -81.6614 42.2595 -75.532 45.8151 169.736 95.0102 -22.51 -150.8807 -147.8973 94.5825 -33.7882 -51.5758 -172.132 69.0341 55.5635 -64.9928 176.1734 -175.6132 63.8306 -55.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1908 LenP2D= 6737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.30D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00279 0.00435 0.00502 0.01765 0.02768 0.04236 0.04921 0.05557 0.05662 0.05851 0.06997 0.08458 0.12818 0.13964 0.14987 0.15461 0.15844 0.16166 0.16262 0.16624 0.17244 0.17447 0.18163 0.22005 0.27435 0.31077 0.32337 0.33292 0.33564 0.33980 0.36243 0.38286 0.41730 0.43919 0.45452 0.48672 0.49311 0.64551 RFO step: Lambda=-7.90773415D-08. 1 2 0.00065191 0.00000062 0.00000071 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.26401 3.30280 3.00563 3.62263 1.92788 1.87142 2.79656 1.93654 1.93779 2.90175 2.08908 2.08870 2.08923 2.08385 1.83981 2.00712 1.74362 2.00702 1.69681 2.12126 1.82181 2.00559 1.99131 1.99425 1.96684 1.84278 1.90766 1.84591 1.95345 1.97777 1.92992 1.94220 1.92519 1.93166 1.89851 1.87552 1.88913 -1.45107 2.60254 0.30118 -1.45051 0.77913 3.04546 -0.47338 1.63073 -2.57440 1.39590 -2.78318 -0.70512 -2.70087 -0.59676 1.48130 2.47034 0.39644 -1.80051 -1.51444 2.69484 0.49789 -1.09639 3.07797 0.98779 0.93869 -1.17013 3.02288 -3.12159 1.05278 -1.03740 -0.00004 0.00007 -0.00006 -0.00011 -0.00007 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00010 0.00015 0.00009 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 -0.00007 -0.00014 -0.00002 -0.00002 0.00001 0.00001 0.00011 -0.00017 -0.00003 0.00004 -0.00010 0.00016 0.00012 -0.00022 0.00028 0.00034 0.00019 0.00009 0.00014 -0.00020 0.00036 -0.00033 -0.00007 0.00013 -0.00003 0.00000 -0.00012 0.00003 -0.00001 0.00037 0.00034 0.00027 -0.00075 -0.00086 -0.00071 0.00023 0.00079 0.00067 0.00031 0.00087 0.00075 0.00038 0.00094 0.00082 -0.00172 -0.00214 -0.00208 -0.00083 -0.00125 -0.00119 -0.00020 -0.00011 -0.00008 0.00022 0.00031 0.00034 0.00000 0.00009 0.00012 -0.00009 0.00016 -0.00007 -0.00030 -0.00014 0.00001 -0.00015 -0.00004 -0.00003 0.00007 0.00001 0.00003 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00004 -0.00001 0.00007 0.00011 0.00010 -0.00010 -0.00017 0.00004 -0.00005 0.00015 0.00017 -0.00016 0.00002 -0.00010 0.00009 0.00003 -0.00007 0.00004 -0.00004 -0.00004 0.00105 0.00110 0.00105 -0.00131 -0.00136 -0.00131 -0.00145 -0.00160 -0.00154 -0.00141 -0.00155 -0.00149 -0.00144 -0.00158 -0.00152 0.00024 0.00018 0.00043 0.00004 -0.00002 0.00023 0.00033 0.00020 0.00028 0.00026 0.00013 0.00022 0.00009 -0.00004 0.00004 -0.00020 0.00031 0.00001 -0.00032 -0.00018 0.00006 -0.00016 -0.00008 -0.00010 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00016 -0.00022 -0.00004 0.00000 -0.00011 0.00023 0.00023 -0.00012 0.00018 0.00017 0.00022 0.00004 0.00029 -0.00003 0.00020 -0.00031 -0.00016 0.00022 0.00000 -0.00007 -0.00008 -0.00002 -0.00005 0.00141 0.00145 0.00132 -0.00206 -0.00222 -0.00201 -0.00122 -0.00081 -0.00087 -0.00109 -0.00068 -0.00074 -0.00105 -0.00064 -0.00070 -0.00148 -0.00196 -0.00165 -0.00079 -0.00127 -0.00096 0.00013 0.00009 0.00021 0.00048 0.00044 0.00056 0.00009 0.00005 0.00016 3.26382 3.30311 3.00565 3.62231 1.92769 1.87148 2.79641 1.93646 1.93769 2.90168 2.08907 2.08871 2.08925 2.08386 1.83996 2.00690 1.74358 2.00702 1.69670 2.12150 1.82204 2.00547 1.99149 1.99442 1.96706 1.84282 1.90795 1.84588 1.95365 1.97746 1.92975 1.94242 1.92519 1.93159 1.89843 1.87550 1.88908 -1.44966 2.60399 0.30250 -1.45257 0.77690 3.04345 -0.47460 1.62992 -2.57526 1.39480 -2.78386 -0.70586 -2.70192 -0.59740 1.48060 2.46886 0.39448 -1.80216 -1.51523 2.69357 0.49692 -1.09626 3.07806 0.98800 0.93917 -1.16969 3.02343 -3.12150 1.05283 -1.03724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.002092 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 3 5 5 5 6 6 7 7 7 2 3 4 6 14 15 6 12 13 7 8 9 10 11 1.7272 1.7478 1.5905 1.917 1.0202 0.9903 1.4799 1.0248 1.0254 1.5355 1.1055 1.1053 1.1056 1.1027 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 12 1 1 1 5 5 7 6 6 6 9 9 10 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 6 4 6 6 14 15 12 13 13 5 7 8 7 8 8 9 10 11 10 11 11 105.4132 114.9997 99.9021 114.9939 97.2199 121.5395 104.3821 114.912 114.0935 114.2622 112.6915 105.5835 109.3009 105.7631 111.9242 113.3181 110.5761 111.2801 110.3054 110.676 108.7768 107.4592 108.2394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 14 14 14 15 15 15 5 7 8 5 7 8 5 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 -83.1403 149.1147 17.2565 -83.108 44.6406 174.4922 -27.1226 93.4337 -147.5022 79.979 -159.4647 -40.4005 -154.7483 -34.192 84.8722 141.5401 22.7145 -103.1618 -86.7712 154.4031 28.5269 -62.8187 176.3548 56.5964 53.7831 -67.0434 173.1982 -178.8538 60.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.660494 0.000000 1.659784 2.487520 0.000000 1.474757 2.651140 2.656955 0.000000 2.478491 2.851514 3.820808 3.184850 0.000000 1.879634 2.836972 2.733916 2.888738 1.486322 0.000000 2.825323 4.183102 3.409208 3.326026 2.558285 1.514892 0.000000 2.504399 3.068267 2.817218 3.783127 2.162649 1.119395 2.175764 0.000000 2.995252 4.477233 3.820569 2.971827 2.858608 2.200497 1.101703 3.120570 0.000000 3.806564 4.995767 4.390522 4.343338 2.889141 2.169685 1.098347 2.551743 1.766583 0.000000 3.120579 4.566605 3.152116 3.661118 3.500049 2.178244 1.101813 2.504377 1.766746 1.762422 0.000000 2.950925 3.559829 4.420049 3.199526 1.024294 2.088423 2.612415 2.978435 2.542472 2.860215 3.669899 0.000000 3.374413 3.503334 4.542151 4.198889 1.020121 2.079915 3.060166 2.331915 3.528483 3.055879 3.997241 1.628020 0.000000 2.280794 0.994428 3.404983 3.073784 2.543099 3.037741 4.445139 3.326341 4.693894 5.123683 5.026149 3.214977 3.072306 0.000000 2.279677 2.782785 0.990775 2.945846 4.636060 3.674557 4.332498 3.773977 4.624857 5.345780 4.028595 5.204193 5.394337 3.767960 0.000000 2.8782002 1.8837480 1.6190356 -9.96264 -9.90552 -6.45536 -4.67216 -4.67164 -4.66851 -0.98507 -0.92544 -0.90452 -0.84837 -0.69702 -0.61165 -0.55099 -0.49357 -0.49271 -0.43339 -0.41804 -0.38736 -0.37271 -0.35468 -0.33878 -0.32266 -0.30898 -0.28135 -0.26971 -0.24691 -0.23648 -0.22018 -0.00129 0.02005 0.04981 0.06458 0.08460 0.09281 0.10623 0.11503 0.12758 0.14642 0.15243 0.17337 0.19469 0.20762 0.25626 0.27680 0.32428 0.33891 0.36243 0.41163 0.43407 0.45022 0.50431 0.50984 0.52792 0.56495 0.60525 0.61685 0.64329 0.65533 0.71693 0.75893 0.76880 0.80437 0.82426 0.85021 0.89428 0.91217 0.93529 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AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.727241 0.000000 1.747767 2.764547 0.000000 1.590513 2.799125 2.816649 0.000000 2.718313 2.725816 3.255848 4.155194 0.000000 1.917013 2.792330 2.751689 3.065043 1.479878 0.000000 2.824667 3.563397 4.099378 3.360485 2.498973 1.535540 0.000000 2.459366 3.660964 2.695851 3.465536 2.169636 1.105492 2.184763 0.000000 3.039450 3.281604 4.558133 3.497466 2.733304 2.193512 1.105295 3.109659 0.000000 3.822284 4.495823 4.889351 4.428832 2.821171 2.181383 1.105574 2.531625 1.797398 0.000000 2.971301 4.042838 4.269792 2.984562 3.449596 2.183949 1.102728 2.530147 1.780184 1.789262 0.000000 3.579634 3.437063 4.271651 4.887116 1.024775 2.116221 2.560162 2.791828 2.645643 2.551448 3.640207 0.000000 3.150780 3.190812 3.118546 4.692249 1.025432 2.118652 3.380633 2.388944 3.739932 3.609835 4.250847 1.706586 0.000000 2.213486 1.020188 3.065379 3.540754 1.954002 2.513154 3.352143 3.434148 3.078574 4.106171 4.078713 2.575000 2.429373 0.000000 2.343835 3.178939 0.990314 3.015049 4.180947 3.689472 4.952726 3.642091 5.341070 5.804215 5.014885 5.199987 4.020885 3.675738 0.000000 2.6899013 1.8042980 1.5314043 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1903 LenP2D= 6694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.34D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -701.740761170281 -701.654476788410 0.086284381871 -701.972856988106 -0.318380199697 -702.075824669122 -0.102967681016 -702.143052097034 -0.067227427911 -702.145786631731 -0.002734534698 -702.146338148944 -0.000551517212 -702.146360088518 -0.000021939574 -702.146361760808 -0.000001672290 -702.146372213474 -0.000010452666 -702.146372158233 0.000000055241 -702.146372333884 -0.000000175651 -702.146372381942 -0.000000048058 -702.146372395107 -0.000000013164 -702.146372395520 -0.000000000413 -702.146372395555 -0.000000000035 -702.146372395552 0.000000000003 -702.146372396 17 7.001953600752e+02 -2.535004104558e+03 6.949393272582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47854519e+00 -5.90718279e-01 7.48015391e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 8 8 8 7 6 6 1 1 1 1 1 1 1 1 0.034186256 0.003086187 0.105058876 -0.015334308 -0.035393940 0.015658213 -0.017596669 0.031754612 0.016836225 -0.014261232 0.010516792 -0.129154806 0.025762364 -0.011788593 0.004509447 -0.014887007 0.000275476 0.000191014 0.009890705 0.009262898 -0.003390245 -0.006033786 -0.003497614 -0.011555881 -0.003625715 -0.002514988 -0.002709642 0.005093358 -0.002855598 0.002733015 -0.002764562 0.001183808 0.001558728 -0.003873154 0.001115486 -0.009407057 0.000832321 -0.008468038 0.008365931 -0.000468064 0.006059124 -0.000935502 0.003079493 0.001264386 0.002241682 0.129154806 0.027627677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -702.176754588684 -702.176805538888 -0.000050950204 -702.176802740158 0.000002798730 -702.176806213654 -0.000003473496 -702.176886121161 -0.000079907507 -702.176885948292 0.000000172869 -702.176886223438 -0.000000275146 -702.176886269515 -0.000000046077 -702.176886289551 -0.000000020036 -702.176886290186 -0.000000000635 -702.176886290245 -0.000000000059 -702.176886290240 0.000000000006 -702.176886290248 -0.000000000008 -702.176886290 13 6.995027244062e+02 -2.509804107422e+03 6.827119823583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.481197 -18.787108 -18.771208 -18.736823 -14.030409 -9.975963 -9.917101 -6.452998 -4.670152 -4.669511 -4.667100 -0.957377 -0.918749 -0.867968 -0.850311 -0.704216 -0.612419 -0.540572 -0.492809 -0.472398 -0.461514 -0.444679 -0.373408 -0.365499 -0.357837 -0.356132 -0.334526 -0.302361 -0.281022 -0.264045 -0.256400 -0.228941 -0.219359 -0.034764 0.011613 0.016533 0.047834 0.068924 0.080511 0.089270 0.101437 0.116400 0.131892 0.156331 0.167505 0.182051 0.194776 0.254957 0.275995 0.308534 0.320483 0.348958 0.391244 0.421838 0.449687 0.461683 0.476384 0.537891 0.570847 0.586255 0.621736 0.649550 0.664959 0.713721 0.732854 0.771800 0.805061 0.818177 0.849889 0.880494 0.898077 0.924329 0.941605 0.985477 1.021267 1.069149 1.074788 1.080582 1.215414 1.312693 1.394982 1.522284 1.670541 4.636323 4.661669 4.712420 6.182977 22.493850 22.600149 31.417430 41.404094 41.487778 41.511635 166.533855 106.132814 29.118526 29.117612 29.119249 22.049695 15.958896 15.956603 15.605445 14.672613 14.669477 14.674556 2.517465 2.719469 2.847265 1.850365 1.551465 1.715863 2.001139 1.344707 1.894698 1.217008 1.491466 1.991510 1.441349 1.576432 1.328579 2.137385 2.183866 2.225555 2.294043 1.887845 2.348792 2.109611 3.007066 2.103041 1.995450 1.805009 1.659912 1.850939 1.258507 1.283237 1.562717 1.852224 1.558899 1.316868 1.455644 1.481063 1.506444 1.513568 1.740588 1.516377 1.938440 2.252604 2.461089 2.391146 2.892957 2.378411 2.183297 2.335730 2.315917 2.545120 2.415039 2.529630 2.765054 2.420247 2.692333 2.620076 3.035523 2.717738 3.069318 3.002640 2.913270 3.090797 2.838069 2.681467 2.681069 2.605268 2.654067 2.923794 3.424698 4.672718 4.937803 5.022658 11.471133 11.489072 11.526863 25.397882 57.410547 57.381799 80.072807 105.856684 105.850294 105.848808 431.343487 6.995027244062D+02 PT1394S 2017-10-10T03:40:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.352435 -0.697550 -0.707810 -0.618933 -0.615332 -0.445694 -0.676708 0.288082 0.246598 0.225311 0.256427 0.300165 0.297789 0.397020 0.398200 0.00000 -9.97596 -9.91710 -6.45300 -4.67015 -4.66951 -4.66710 -0.95738 -0.91875 -0.86797 -0.85031 -0.70422 -0.61242 -0.54057 -0.49281 -0.47240 -0.46151 -0.44468 -0.37341 -0.36550 -0.35784 -0.35613 -0.33453 -0.30236 -0.28102 -0.26404 -0.25640 -0.22894 -0.21936 -0.03476 0.01161 0.01653 0.04783 0.06892 0.08051 0.08927 0.10144 0.11640 0.13189 0.15633 0.16750 0.18205 0.19478 0.25496 0.27600 0.30853 0.32048 0.34896 0.39124 0.42184 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74230 1.22724 0.95453 1.02723 1.04412 0.28318 1.83182 1.83024 1.82733 0.16504 0.16485 0.16628 0.58500 0.56698 0.52612 0.36117 0.18979 0.23903 1.13243 0.85940 0.94199 0.96706 1.18330 1.01014 1.22320 0.49050 0.32959 0.52833 1.13238 0.85952 0.93546 0.95489 1.05527 1.29249 1.08372 0.34149 0.56803 0.47121 1.13274 0.85903 0.96800 1.00788 1.17742 1.01822 1.11079 0.50192 0.39709 0.44431 1.15928 0.83126 0.82284 0.78148 1.08238 0.94372 1.05912 0.42163 0.20607 0.33835 1.17435 0.81424 0.71149 0.71285 0.86738 0.79319 0.93466 0.14069 0.07271 0.22028 1.17421 0.81438 0.72239 0.69271 0.88788 0.94192 0.88987 0.16661 0.23929 0.14500 0.51007 0.18867 0.50584 0.25512 0.50851 0.26570 0.50469 0.22846 0.49399 0.19040 0.49354 0.18214 0.44797 0.14336 0.47045 0.13884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.267763 -0.665928 -0.694462 -0.617387 -0.646125 -0.441852 -0.674263 0.301259 0.239037 0.225791 0.266859 0.315610 0.324317 0.408668 0.390714 0.00000 1.66601634e+00 -1.03969528e+00 1.28874271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2346 -2.6426 3.2757 5.9704 -43.7857 -53.5995 -53.8632 -1.0962 -5.7116 1.7119 6.6305 -3.1834 -3.4471 -1.0962 -5.7116 1.7119 13.8427 -67.6130 7.9752 22.0090 -13.1963 17.8448 14.3698 -22.1958 14.2013 -7.8790 -485.2649 -368.1149 -263.8350 12.6748 -32.5642 59.9429 42.1279 6.6054 26.8846 -151.9690 -132.5379 -104.4345 22.4215 -9.6819 13.0107 0 -702.1768863 3.25E-9 3.856E-5 4.9295945,-2.3667543,-2.5628402,-0.8149921,-4.2463989,1.2727222 C01 [X(C2H8N1O3P1)] 1.6660163 -1.0396953 1.2887427 @ 0.000069931 0.000010630 -0.000068163 0.000100474 -0.000010673 0.000036229 -0.000017935 -0.000012098 0.000044852 0.000019009 -0.000061487 0.000005027 0.000013395 0.000032477 0.000084476 -0.000126197 -0.000031862 -0.000067381 0.000015071 -0.000006099 0.000016375 0.000004144 0.000003501 -0.000000660 0.000015148 -0.000006099 -0.000000980 0.000002715 0.000001061 0.000011246 0.000005286 -0.000000613 -0.000002408 -0.000041597 0.000002064 0.000000512 0.000004880 0.000017018 -0.000009041 -0.000047049 0.000036294 -0.000038486 -0.000017274 0.000025885 -0.000011597 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185992 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H8NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 117.00006099999999 0 1 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2095.inp" -scrdir="/scratch/" chk=000185992-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 16 16 16 14 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000063 0.016203 0.006323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.4125547442 94 212 94 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 0.000000 1.727241 0.000000 1.747767 2.764546 0.000000 1.590512 2.799124 2.816649 0.000000 2.718313 2.725816 3.255848 4.155194 0.000000 1.917013 2.792330 2.751688 3.065042 1.479879 0.000000 2.824667 3.563397 4.099377 3.360484 2.498973 1.535539 0.000000 2.459367 3.660964 2.695851 3.465536 2.169637 1.105493 2.184764 0.000000 3.039449 3.281604 4.558133 3.497465 2.733304 2.193512 1.105294 3.109660 0.000000 3.822283 4.495823 4.889351 4.428831 2.821171 2.181383 1.105574 2.531624 1.797398 0.000000 2.971300 4.042838 4.269791 2.984562 3.449596 2.183948 1.102729 2.530147 1.780184 1.789262 0.000000 3.579634 3.437063 4.271651 4.887116 1.024775 2.116222 2.560162 2.791829 2.645644 2.551448 3.640208 0.000000 3.150780 3.190812 3.118546 4.692248 1.025432 2.118652 3.380633 2.388944 3.739932 3.609836 4.250847 1.706586 0.000000 2.213486 1.020188 3.065379 3.540753 1.954001 2.513154 3.352142 3.434148 3.078574 4.106171 4.078714 2.575000 2.429373 0.000000 2.343835 3.178939 0.990315 3.015048 4.180948 3.689472 4.952726 3.642092 5.341070 5.804215 5.014885 5.199987 4.020885 3.675738 0.000000 C2H8NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117.00006099999999 AuxInfo=1/0/N:7,6,5,2,3,4,1/E:(4,5)/CRV:6.1,7.4/rA:15P4OOO1NCCHHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s6;s7;s7;s7;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;; 2.6899020 1.8042984 1.5314046 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9486 LenC2= 1903 LenP2D= 6694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.34D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -701.762087616099 -701.469807435896 0.292280180203 -701.834385968147 -0.364578532251 -701.130064451308 0.704321516839 -702.153464943306 -1.023400491998 -702.169939903914 -0.016474960608 -702.176299879582 -0.006359975668 -702.176730698969 -0.000430819387 -702.176775591880 -0.000044892911 -702.176778388451 -0.000002796571 -702.176893074216 -0.000114685765 -702.176892536966 0.000000537250 -702.176893170048 -0.000000633082 -702.176893192054 -0.000000022005 -702.176893202513 -0.000000010459 -702.176893202784 -0.000000000271 -702.176893202821 -0.000000000037 -702.176893202822 0.000000000000 -702.176893202824 -0.000000000003 -702.176893203 19 6.995027195705e+02 -2.509804228083e+03 6.827120605655e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. MDV= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10921364. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.19D-15 2.08D-09 XBig12= 8.67D+01 3.09D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.19D-15 2.08D-09 XBig12= 2.08D+01 8.25D-01. 45 vectors produced by pass 2 Test12= 4.19D-15 2.08D-09 XBig12= 4.41D-02 3.92D-02. 45 vectors produced by pass 3 Test12= 4.19D-15 2.08D-09 XBig12= 1.28D-05 4.39D-04. 26 vectors produced by pass 4 Test12= 4.19D-15 2.08D-09 XBig12= 1.03D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 2.08D-09 XBig12= 7.40D-14 5.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.146 2.629 62.398 -0.711 0.386 53.041 108.485 17.591 122.222 0.258 1.846 96.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243.400S 2017-10-10T03:41:33.000+02:00 -76.48120 -18.78710 -18.77121 -18.73682 -14.03040 -9.97597 -9.91711 -6.45300 -4.67015 -4.66951 -4.66710 -0.95738 -0.91875 -0.86797 -0.85031 -0.70422 -0.61242 -0.54057 -0.49281 -0.47240 -0.46151 -0.44468 -0.37341 -0.36550 -0.35784 -0.35613 -0.33452 -0.30236 -0.28102 -0.26405 -0.25640 -0.22894 -0.21936 -0.03476 0.01160 0.01653 0.04784 0.06893 0.08051 0.08927 0.10143 0.11640 0.13190 0.15634 0.16751 0.18205 0.19478 0.25496 0.27600 0.30855 0.32051 0.34896 0.39126 0.42184 0.44966 0.46169 0.47638 0.53790 0.57084 0.58624 0.62174 0.64956 0.66496 0.71371 0.73285 0.77181 0.80504 0.81818 0.84988 0.88049 0.89807 0.92433 0.94160 0.98549 1.02126 1.06914 1.07479 1.08058 1.21542 1.31269 1.39498 1.52227 1.67056 4.63631 4.66164 4.71241 6.18297 22.49384 22.60014 31.41744 41.40410 41.48778 41.51164 166.53385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O N C C H H H H H H H H 1.267825 -0.665936 -0.694481 -0.617393 -0.646108 -0.441951 -0.674199 0.301286 0.239026 0.225785 0.266853 0.315603 0.324321 0.408672 0.390697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 P O O O N C C 1.267825 -0.257264 -0.303784 -0.617393 -0.006183 -0.140666 0.057465 0.00000 -1.88193497e+00 -1.15218706e+00 -8.05045141e-01 6.91455169e+01 2.62865177e+00 6.23981689e+01 -7.11062187e-01 3.85631793e-01 5.30413242e+01 -5.2910 -0.0005 0.0009 0.0016 11.4892 18.7014 46.6063 143.7808 186.3296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4491 143.7788 186.3295 218.6577 237.5997 254.0678 277.1421 322.3341 347.6261 371.0759 401.6120 474.1412 592.9078 677.7962 732.3725 743.5652 804.9168 915.2720 990.2947 994.8583 1021.1941 1040.4825 1130.4532 1181.3251 1235.7883 1267.9459 1327.3890 1404.0824 1468.2832 1476.5311 1628.9132 2989.1136 3024.0713 3083.3351 3104.3327 3120.4112 3461.0099 3588.2130 3601.1986 3.5322 4.7119 2.6375 1.5346 1.7881 2.8567 2.1580 1.6784 2.4278 3.6039 3.6029 3.7625 3.3782 6.2171 1.7210 4.6308 1.1802 2.0604 1.3128 1.3071 1.5811 2.9218 2.3958 1.3367 1.4341 1.3963 1.3720 1.1995 1.0399 1.0480 1.0923 1.0370 1.0864 1.1003 1.0985 1.0626 1.0455 1.0989 1.0661 0.0045 0.0574 0.0540 0.0432 0.0595 0.1086 0.0977 0.1027 0.1729 0.2924 0.3424 0.4984 0.6997 1.6828 0.5439 1.5085 0.4505 1.0170 0.7586 0.7622 0.9714 1.8636 1.8039 1.0991 1.2904 1.3227 1.4243 1.3933 1.3209 1.3462 1.7077 5.4588 5.8539 6.1632 6.2370 6.0959 7.3786 8.3358 8.1462 1.7852 2.2009 17.1539 18.3783 5.4089 20.9073 35.7603 3.6968 101.5874 12.1660 21.1252 16.8783 10.2101 98.7057 22.2123 289.0187 237.1877 16.2697 30.6752 2.5709 27.5225 123.6625 6.9592 173.8743 16.1898 9.1245 1.4540 21.0213 16.4212 11.7712 52.2697 19.4077 10.1121 21.5844 5.1807 171.4544 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