Gaussian 09 GINC-KIMIK2019 CBGUSER 000005798 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29352.inp" -scrdir="/scratch/" chk=000005798.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 R15 R16 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 3 8 10 4 8 4 5 6 7 11 9 12 9 14 13 15 1.3714 1.3671 1.0113 1.3759 1.3143 1.3922 1.3952 1.4052 1.3987 1.0841 1.4004 1.0853 1.3968 1.0872 1.0805 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 9 1 1 2 6 6 7 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 8 4 5 5 3 6 6 7 11 11 9 12 12 9 14 14 2 13 13 7 15 15 107.7836 126.114 126.1025 105.0438 104.3846 132.2931 123.3223 110.8325 130.0025 119.1651 116.7484 121.8619 121.3897 118.4914 121.0552 120.4534 121.2497 119.3257 119.4246 111.9555 122.0199 126.0246 121.0231 119.4222 119.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 8 8 10 10 3 3 10 10 8 8 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 8 8 8 8 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 4 5 4 5 2 13 2 13 3 6 1 13 2 6 2 6 7 11 7 11 9 12 9 12 9 14 9 14 7 15 7 15 6 15 6 15 -0.0046 179.9856 179.9972 -0.0126 0.0061 -179.9963 -179.9957 0.0019 0.0017 179.9971 -0.0047 179.9978 0.0018 -179.9941 -179.9895 0.0146 -179.9892 0.0063 -0.0005 179.9949 179.9911 0.0004 -0.0139 179.9955 -0.0141 -179.9949 179.9904 0.0096 -0.0003 -179.9954 179.9905 -0.0047 0.0147 -179.9901 179.9955 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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= 2211 NPrTT= 11532 LenC2= 2162 LenP2D= 8313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 6.61D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02049 0.02072 0.02076 0.02098 0.02105 0.02117 0.02119 0.02127 0.02132 0.02140 0.02289 0.02415 0.14472 0.16000 0.16000 0.16000 0.16009 0.16137 0.21679 0.22156 0.22784 0.23548 0.30643 0.35137 0.35195 0.35382 0.35533 0.35924 0.38375 0.39590 0.41886 0.44874 0.45755 0.45879 0.46177 0.46275 0.49204 0.52585 0.62256 RFO step: Lambda=-1.02619871D-05. 1 2 3 0.00123883 0.00000151 0.00000000 0.00000118 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65396 2.64923 1.92441 2.67390 2.53217 2.72018 2.66762 2.67336 2.66618 2.06979 2.66403 2.06779 2.69679 2.07074 2.05715 2.07027 1.87243 2.20711 2.20365 1.82802 1.82407 2.31833 2.14078 1.92815 2.26599 2.08904 2.03465 2.13551 2.11303 2.05957 2.10075 2.12286 2.12156 2.08064 2.08099 1.97210 2.13221 2.17888 2.12076 2.08396 2.07846 -0.00002 3.14153 3.14155 -0.00009 0.00005 -3.14159 -3.14152 0.00003 0.00004 -3.14154 -0.00005 3.14159 -0.00001 3.14157 -3.14156 0.00002 -3.14158 0.00004 -0.00003 3.14158 3.14158 -0.00002 0.00000 3.14159 0.00003 -3.14159 -3.14158 -0.00001 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00002 0.00040 -0.00047 0.00000 0.00143 0.00002 -0.00062 -0.00050 -0.00031 0.00023 -0.00008 -0.00024 0.00001 -0.00029 -0.00009 0.00005 -0.00006 -0.00006 0.00023 -0.00017 0.00017 0.00057 0.00006 -0.00063 -0.00070 -0.00006 0.00076 0.00021 -0.00009 -0.00012 -0.00015 -0.00013 0.00027 0.00016 0.00003 -0.00019 0.00002 -0.00007 0.00006 -0.00035 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00025 0.00001 0.00055 -0.00008 0.00001 -0.00013 -0.00025 -0.00007 0.00002 -0.00009 0.00000 -0.00014 0.00002 0.00001 0.00004 0.00012 -0.00007 -0.00005 -0.00049 -0.00029 0.00029 0.00000 0.00041 -0.00032 -0.00009 0.00004 0.00008 -0.00013 0.00012 -0.00034 0.00022 -0.00005 0.00021 -0.00016 0.00025 0.00006 -0.00031 -0.00002 0.00028 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00085 -0.00068 0.00002 0.00384 0.00005 -0.00127 -0.00128 -0.00096 0.00050 -0.00018 -0.00056 0.00005 -0.00067 -0.00024 0.00016 -0.00012 -0.00060 0.00162 -0.00101 0.00060 0.00203 0.00075 -0.00278 -0.00224 -0.00065 0.00290 0.00096 -0.00025 -0.00072 -0.00048 -0.00140 0.00187 0.00086 0.00048 -0.00134 0.00022 -0.00033 0.00011 -0.00146 0.00218 -0.00072 0.00007 0.00008 0.00002 0.00004 -0.00013 -0.00002 -0.00008 0.00003 -0.00008 -0.00007 0.00013 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00086 -0.00044 0.00004 0.00440 -0.00002 -0.00126 -0.00141 -0.00122 0.00043 -0.00016 -0.00065 0.00004 -0.00081 -0.00022 0.00017 -0.00007 -0.00049 0.00155 -0.00106 0.00011 0.00174 0.00104 -0.00278 -0.00183 -0.00098 0.00281 0.00101 -0.00016 -0.00084 -0.00036 -0.00174 0.00210 0.00081 0.00069 -0.00150 0.00047 -0.00027 -0.00020 -0.00149 0.00246 -0.00098 0.00006 0.00009 0.00002 0.00004 -0.00012 -0.00002 -0.00008 0.00002 -0.00008 -0.00007 0.00012 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 2.65482 2.64880 1.92444 2.67830 2.53215 2.71892 2.66621 2.67215 2.66660 2.06963 2.66338 2.06783 2.69599 2.07052 2.05733 2.07020 1.87194 2.20866 2.20259 1.82813 1.82581 2.31937 2.13801 1.92633 2.26501 2.09185 2.03565 2.13535 2.11218 2.05921 2.09901 2.12496 2.12237 2.08132 2.07949 1.97257 2.13194 2.17868 2.11928 2.08642 2.07748 0.00004 -3.14157 3.14157 -0.00005 -0.00007 3.14158 3.14159 0.00005 -0.00004 3.14157 0.00007 -3.14158 0.00000 3.14157 -3.14158 0.00000 -3.14157 0.00002 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14158 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001427 0.000274 0.004805 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.542714e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 3 8 10 4 8 4 5 6 7 11 9 12 9 14 13 15 1.4044 1.4019 1.0184 1.415 1.34 1.4395 1.4116 1.4147 1.4109 1.0953 1.4097 1.0942 1.4271 1.0958 1.0886 1.0955 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 8 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 9 1 1 2 6 6 7 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 8 4 5 5 3 6 6 7 11 11 9 12 12 9 14 14 2 13 13 7 15 15 107.2824 126.4579 126.2597 104.7381 104.5116 132.8305 122.6579 110.4751 129.8316 119.6933 116.5767 122.3557 121.0676 118.0049 120.364 121.6311 121.5564 119.2117 119.2319 112.9928 122.1664 124.8408 121.5108 119.4023 119.0869 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 8 8 10 10 3 3 10 10 8 8 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 11 11 4 4 12 12 5 5 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 8 8 8 8 4 4 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 4 5 4 5 2 13 2 13 3 6 1 13 2 6 2 6 7 11 7 11 9 12 9 12 9 14 9 14 7 15 7 15 6 15 6 -0.0013 -180.0037 179.9973 -0.0052 0.0028 180.0001 180.0042 0.0015 0.0021 180.0028 -0.003 -180.0002 -0.0005 179.9989 -179.9983 0.001 -179.999 0.0021 -0.0018 179.9992 179.9992 -0.001 0.0 -180.0002 0.0017 180.0004 -179.9994 -0.0007 -0.0002 -180.0005 180.0001 -0.0002 -0.0007 179.9996 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.0883 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.222602 0.000000 1.371378 2.279001 0.000000 2.183441 1.375947 1.392170 0.000000 2.530304 3.608771 1.395223 2.453340 0.000000 3.517835 2.520614 2.412332 1.405182 2.844075 0.000000 3.716334 4.150626 2.378966 2.790824 1.398660 2.434788 0.000000 1.367090 1.314318 2.212425 2.135286 3.589934 3.516885 4.521694 0.000000 4.093951 3.737406 2.751692 2.411022 2.435996 1.400392 1.396751 4.495555 0.000000 1.011329 3.189021 2.130338 3.168734 2.914273 4.455798 4.256826 2.126273 4.870080 0.000000 2.891840 4.449997 2.172280 3.436357 1.084099 3.928168 2.170497 4.161249 3.423056 2.897639 0.000000 4.356690 2.852235 3.404518 2.173886 3.929307 1.085283 3.417342 4.063952 2.163225 5.340842 5.013406 0.000000 2.145454 2.136706 3.240604 3.189659 4.583613 4.542962 5.584893 1.080544 5.570699 2.537848 5.037072 4.986898 0.000000 4.649464 5.236901 3.370757 3.877990 2.151265 3.412678 1.087246 5.558666 2.150613 5.057898 2.495926 4.305264 6.607598 0.000000 5.178691 4.654017 3.838676 3.397764 3.413645 2.153678 2.151830 5.520174 1.087029 5.954786 4.313208 2.484473 6.585402 2.467073 0.000000 3.9988149 1.6747243 1.1803765 -9.90966 -9.90268 -9.89950 -9.89747 -0.96228 -0.81981 -0.77741 -0.68411 -0.67449 -0.58420 -0.57385 -0.54829 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0.000000 2.580830 3.686428 1.411642 2.501558 0.000000 3.593223 2.562775 2.467960 1.414683 2.902265 0.000000 3.773315 4.217155 2.401132 2.820069 1.410879 2.475266 0.000000 1.401915 1.339969 2.259994 2.182280 3.656075 3.572318 4.584225 0.000000 4.160848 3.785878 2.789674 2.421071 2.476805 1.409746 1.427082 4.551748 0.000000 1.018352 3.257379 2.170057 3.242469 2.977091 4.541652 4.327410 2.165908 4.950948 0.000000 2.954431 4.546032 2.201658 3.502219 1.095284 3.997519 2.187497 4.246937 3.472050 2.976166 0.000000 4.430402 2.877669 3.464551 2.182579 3.996490 1.094227 3.473526 4.109758 2.191512 5.424071 5.091747 0.000000 2.185262 2.155749 3.297373 3.241462 4.661571 4.601284 5.657534 1.088599 5.633265 2.585713 5.138361 5.031189 0.000000 4.715099 5.312356 3.400835 3.915542 2.168034 3.455741 1.095789 5.631831 2.182807 5.138790 2.510952 4.365326 6.692043 0.000000 5.254683 4.710798 3.884940 3.417163 3.455912 2.168879 2.181021 5.586132 1.095541 6.043694 4.360346 2.521557 6.656797 2.494788 0.000000 3.8184867 1.6286790 1.1417110 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= 102 102 102 102 102 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 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= 2211 NPrTT= 11532 LenC2= 2157 LenP2D= 8268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.21D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -379.204888601680 -379.213046110316 -0.008157508637 -379.306996863353 -0.093950753037 -379.321673066748 -0.014676203395 -379.338026087545 -0.016353020797 -379.339633841571 -0.001607754027 -379.339683534047 -0.000049692475 -379.339693903066 -0.000010369020 -379.339703886077 -0.000009983011 -379.339703899558 -0.000000013481 -379.339704007304 -0.000000107746 -379.339704022120 -0.000000014816 -379.339704028149 -0.000000006028 -379.339704028288 -0.000000000140 -379.339704028316 -0.000000000028 -379.339704028312 0.000000000004 -379.339704028 16 3.781536983745e+02 -1.692885057680e+03 5.302594330143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787920. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25604463e-01 1.48834248e+00 -1.00996249e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.011463105 0.034065643 0.000002659 0.016243009 -0.036433103 0.000008692 -0.014287840 0.024413051 0.000003234 -0.025863689 -0.028587174 -0.000011769 -0.004007646 0.006974848 0.000007954 -0.003810644 -0.008000106 0.000012659 -0.005516878 0.018157884 -0.000028284 0.026624755 0.001375256 -0.000008347 -0.000143893 -0.018076348 0.000007750 0.002269768 0.005745544 0.000002173 -0.001136656 0.007663277 0.000000218 0.002077435 -0.006215442 -0.000003402 0.005735012 -0.001087203 -0.000000709 -0.004932063 0.003070423 0.000007350 -0.004713775 -0.003066549 -0.000000177 0.036433103 0.012428348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -379.347323402608 -379.347360782069 -0.000037379461 -379.347355223969 0.000005558100 -379.347364129957 -0.000008905988 -379.347364366673 -0.000000236716 -379.347364383756 -0.000000017083 -379.347364390947 -0.000000007191 -379.347364391025 -0.000000000078 -379.347364391056 -0.000000000032 -379.347364391060 -0.000000000003 -379.347364391 10 3.774897059967e+02 -1.678276229573e+03 5.233897559453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787089. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 95 96 97 98 99 100 101 102 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 V V V V V V V V V V -14.059146 -13.991739 -9.966454 -9.949061 -9.928452 -9.915800 -9.908901 -9.905532 -9.903895 -0.937923 -0.809228 -0.768794 -0.677298 -0.671425 -0.576680 -0.568106 -0.543278 -0.496655 -0.453611 -0.434337 -0.398957 -0.395152 -0.390660 -0.373786 -0.325435 -0.315596 -0.304722 -0.274097 -0.219538 -0.211415 -0.204711 -0.054282 -0.019352 0.004684 0.045203 0.097815 0.103069 0.112783 0.131874 0.143564 0.145027 0.156455 0.188584 0.197874 0.213686 0.224589 0.264680 0.270286 0.281277 0.295738 0.296363 0.307364 0.330713 0.337684 0.355054 0.358893 0.371011 0.381718 0.400533 0.401402 0.417307 0.423418 0.430725 0.439194 0.467784 0.482547 0.505832 0.558351 0.571232 0.578001 0.611512 0.619360 0.619641 0.637742 0.687714 0.705276 0.766023 0.815550 0.851944 0.871088 0.908189 0.919215 0.967695 0.974616 1.084019 1.110128 1.138380 1.162122 1.185954 1.266410 1.417352 1.437946 1.472330 22.284936 22.471887 22.542826 22.569614 22.635453 22.665708 22.767917 31.469689 31.548433 22.044830 22.047086 15.955621 15.954489 15.953552 15.955843 15.956792 15.955308 15.956680 1.799290 2.083978 1.540549 1.670258 1.711418 1.472440 1.679975 1.600092 1.308548 1.584111 1.267409 1.389069 1.149898 1.283879 1.512505 1.448636 1.396600 1.081263 1.397775 1.918628 1.271085 1.397249 1.514055 1.588933 1.788798 1.299080 1.253513 1.376194 1.853982 1.227660 1.395426 1.263823 1.232620 1.789707 1.155106 1.002944 1.516851 1.274347 1.166769 1.731611 1.300440 1.781234 1.657962 1.360697 1.760313 1.950497 1.405041 1.945078 1.878693 1.521031 1.830558 1.463985 2.216442 2.083462 2.143317 2.687483 1.591799 2.684329 1.960832 1.884642 2.395125 1.837214 3.332321 2.033946 2.270102 2.151285 2.853081 2.521461 2.913396 2.629957 2.549837 2.925757 2.936561 2.923143 2.927300 2.803379 2.752031 2.698379 2.626586 2.555068 2.729443 3.759015 3.128808 3.907419 57.410545 57.401159 57.407853 57.404792 57.393981 57.395842 57.381034 80.072897 80.068838 3.774897059967D+02 PT178.500S 2017-04-14T00:44:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.384637 -0.045703 0.269269 0.018244 -0.355543 -0.311827 -0.208428 -0.268635 -0.228434 0.308949 0.234507 0.249436 0.261651 0.229425 0.231727 0.00000 -9.91580 -9.90890 -9.90553 -9.90390 -0.93792 -0.80923 -0.76879 -0.67730 -0.67142 -0.57668 -0.56811 -0.54328 -0.49665 -0.45361 -0.43434 -0.39896 -0.39515 -0.39066 -0.37379 -0.32544 -0.31560 -0.30472 -0.27410 -0.21954 -0.21142 -0.20471 -0.05428 -0.01935 0.00468 0.04520 0.09782 0.10307 0.11278 0.13187 0.14356 0.14503 0.15646 0.18858 0.19787 0.21369 0.22459 0.26468 0.27029 0.28128 0.29574 0.29636 0.30736 0.33071 0.33768 0.35505 0.35889 0.37101 0.38172 0.40053 0.40140 0.41731 0.42342 0.43073 0.43919 0.46778 0.48255 0.50583 0.55835 0.57123 0.57800 0.61151 0.61936 0.61964 0.63774 0.68771 0.70528 0.76602 0.81555 0.85194 0.87109 0.90819 0.91921 0.96770 0.97462 1.08402 1.11013 1.13838 1.16212 1.18595 1.26641 1.41735 1.43795 1.47233 22.28494 22.47189 22.54283 22.56961 22.63545 22.66571 22.76792 31.46969 31.54843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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|V|V|V|V|V|V|V|V|V|V -14.05915 -13.99174 -9.96645 -9.94906 -9.92845 -9.91580 -9.90890 -9.90553 -9.90390 -0.93792 -0.80923 -0.76879 -0.67730 -0.67142 -0.57668 -0.56811 -0.54328 -0.49665 -0.45361 -0.43434 -0.39896 -0.39515 -0.39066 -0.37379 -0.32544 -0.31560 -0.30472 -0.27410 -0.21954 -0.21142 -0.20471 -0.05428 -0.01935 0.00468 0.04520 0.09782 0.10307 0.11278 0.13187 0.14356 0.14503 0.15646 0.18858 0.19787 0.21369 0.22459 0.26468 0.27029 0.28128 0.29574 0.29636 0.30736 0.33071 0.33768 0.35505 0.35889 0.37101 0.38172 0.40053 0.40140 0.41731 0.42342 0.43073 0.43919 0.46778 0.48255 0.50583 0.55835 0.57123 0.57800 0.61151 0.61936 0.61964 0.63774 0.68771 0.70528 0.76602 0.81555 0.85194 0.87109 0.90819 0.91921 0.96770 0.97462 1.08402 1.11013 1.13838 1.16212 1.18595 1.26641 1.41735 1.43795 1.47233 22.28494 22.47189 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-0.05654 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 95 96 97 98 99 100 101 102 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15916 0.83111 0.83091 0.72576 0.97560 0.99681 1.14455 0.11622 0.16921 0.46727 1.15985 0.83024 0.89220 0.76756 0.91859 1.10590 0.87340 0.00032 0.22840 0.29935 1.17434 0.81404 0.76150 0.31194 0.84119 0.92014 0.83231 -0.09556 -0.05730 0.21171 1.17435 0.81400 0.76359 0.39429 0.88098 0.89344 0.82268 -0.04350 0.04760 0.23172 1.17434 0.81419 0.74754 0.52069 0.89708 0.93545 0.79537 0.03031 0.16539 0.25751 1.17439 0.81411 0.75426 0.54013 0.90767 0.94750 0.75630 0.01608 0.16222 0.23474 1.17442 0.81419 0.75552 0.52254 0.92636 0.91129 0.76137 0.09515 -0.00594 0.25179 1.17442 0.81422 0.77981 0.42951 0.94801 0.80528 0.81249 0.12233 0.12443 0.22133 1.17441 0.81420 0.75359 0.52221 0.92884 0.90791 0.76847 0.10357 -0.00465 0.25763 0.49031 0.20081 0.51399 0.25514 0.51246 0.24044 0.51201 0.22847 0.51568 0.26051 0.51568 0.25864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.416598 -0.075810 0.285687 0.020856 -0.337862 -0.307405 -0.206696 -0.231833 -0.226189 0.308879 0.230867 0.247098 0.259520 0.223806 0.225680 0.00000 1.08745648e-01 1.46872272e+00 2.47845433e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2764 3.7331 0.0000 3.7433 -43.3163 -46.4718 -56.5553 8.5107 -0.0001 -0.0001 5.4648 2.3093 -7.7741 8.5107 -0.0001 -0.0001 12.1057 15.8930 -0.0016 -4.3622 16.2764 0.0001 4.0148 -1.1738 -0.0006 -0.0005 -741.4285 -355.0955 -61.3543 29.5629 0.0020 35.6436 -0.0011 0.0026 -0.0007 -202.4403 -175.7757 -87.1461 -0.0007 -0.0002 -1.5743 0 -379.3473644 6.624E-9 5.203E-4 4.0629467,1.7169416,-5.7798883,6.3274613,-0.0000754,-0.0000973 C01 [X(C7H6N2)] 0.1087456 1.4687227 0.0000025 @ 0.000359003 0.000087614 0.000002447 0.001372766 -0.000109397 0.000005901 0.000454831 -0.000404990 0.000001924 -0.002883208 0.000815014 -0.000001343 0.000499831 -0.000429242 -0.000003136 0.000081084 0.000112235 -0.000001196 -0.000002429 -0.000212469 0.000001974 -0.000219363 0.000297767 -0.000007423 -0.000080464 -0.000109381 -0.000001054 0.000193339 -0.000070586 0.000001499 -0.000015508 -0.000080309 0.000000155 0.000194923 -0.000001414 0.000000314 0.000042724 0.000069085 -0.000000124 0.000035821 -0.000138675 -0.000000216 -0.000033351 0.000174750 0.000000277 112.0883 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005798 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16443.inp" -scrdir="/scratch/" chk=000005798-Freq.chk nprocshared=8 mem=21GB #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 000005798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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| 0.002918 0.000522 0.005499 0.001852 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.168630e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 398.0493941277 102 240 102 31 31 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 0 112.0883 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.286579 0.000000 1.404413 2.345018 0.000000 2.248897 1.414969 1.439457 0.000000 2.580830 3.686429 1.411643 2.501558 0.000000 3.593223 2.562775 2.467960 1.414682 2.902265 0.000000 3.773315 4.217155 2.401132 2.820068 1.410879 2.475266 0.000000 1.401915 1.339969 2.259994 2.182281 3.656075 3.572318 4.584225 0.000000 4.160848 3.785878 2.789675 2.421070 2.476805 1.409746 1.427082 4.551748 0.000000 1.018353 3.257379 2.170057 3.242469 2.977091 4.541652 4.327410 2.165908 4.950948 0.000000 2.954431 4.546033 2.201658 3.502219 1.095284 3.997519 2.187496 4.246937 3.472049 2.976166 0.000000 4.430403 2.877669 3.464552 2.182579 3.996491 1.094228 3.473527 4.109758 2.191513 5.424072 5.091747 0.000000 2.185262 2.155749 3.297373 3.241462 4.661571 4.601284 5.657533 1.088599 5.633265 2.585713 5.138362 5.031189 0.000000 4.715099 5.312357 3.400835 3.915542 2.168034 3.455741 1.095789 5.631831 2.182807 5.138790 2.510952 4.365327 6.692043 0.000000 5.254683 4.710798 3.884940 3.417162 3.455912 2.168879 2.181021 5.586132 1.095541 6.043694 4.360346 2.521557 6.656796 2.494788 0.000000 C7H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:7,9,5,6,8,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s2;s6s7;s1;s5;s6;s8;s7;s9;/rC:;;;;;;;;;;;;;;; 3.8184862 1.6286790 1.1417110 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= 2211 NPrTT= 11532 LenC2= 2157 LenP2D= 8268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.21D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -379.222209135142 -379.218570728862 0.003638406280 -379.314343767306 -0.095773038444 -379.328682474570 -0.014338707264 -379.345289004767 -0.016606530197 -379.347305187368 -0.002016182601 -379.347373370763 -0.000068183395 -379.347382945405 -0.000009574642 -379.347366374864 0.000016570541 -379.347366363622 0.000000011242 -379.347366504350 -0.000000140728 -379.347366523689 -0.000000019339 -379.347366534569 -0.000000010879 -379.347366535001 -0.000000000432 -379.347366535054 -0.000000000053 -379.347366535055 -0.000000000001 -379.347366535 16 3.774896849933e+02 -1.678276152598e+03 5.233897069419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14787461. IVT= 51388 IEndB= 51388 NGot= 2818572288 MDV= 2804721270 LenX= 2804721270 LenY= 2804710425 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= 5253 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14781146. 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= 5253 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= 4.59D-15 2.08D-09 XBig12= 2.89D+02 1.16D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.59D-15 2.08D-09 XBig12= 6.08D+01 1.64D+00. 45 vectors produced by pass 2 Test12= 4.59D-15 2.08D-09 XBig12= 5.26D-01 1.22D-01. 45 vectors produced by pass 3 Test12= 4.59D-15 2.08D-09 XBig12= 3.09D-04 3.70D-03. 36 vectors produced by pass 4 Test12= 4.59D-15 2.08D-09 XBig12= 4.02D-08 2.94D-05. 7 vectors produced by pass 5 Test12= 4.59D-15 2.08D-09 XBig12= 1.58D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 2.08D-09 XBig12= 6.60D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.036 1.195 89.800 0.000 0.000 35.212 248.352 4.655 202.039 0.000 0.001 50.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT228.500S 2017-04-14T00:46:13.000+02:00 -14.05914 -13.99174 -9.96645 -9.94906 -9.92845 -9.91580 -9.90890 -9.90553 -9.90390 -0.93792 -0.80923 -0.76880 -0.67730 -0.67143 -0.57668 -0.56811 -0.54328 -0.49665 -0.45361 -0.43434 -0.39896 -0.39515 -0.39066 -0.37379 -0.32544 -0.31560 -0.30472 -0.27410 -0.21954 -0.21142 -0.20471 -0.05428 -0.01935 0.00468 0.04521 0.09781 0.10307 0.11278 0.13187 0.14356 0.14503 0.15645 0.18858 0.19787 0.21368 0.22459 0.26467 0.27028 0.28127 0.29573 0.29637 0.30736 0.33071 0.33768 0.35504 0.35889 0.37100 0.38171 0.40053 0.40139 0.41731 0.42342 0.43071 0.43919 0.46778 0.48255 0.50584 0.55834 0.57124 0.57800 0.61150 0.61936 0.61964 0.63773 0.68773 0.70528 0.76604 0.81556 0.85194 0.87109 0.90819 0.91921 0.96768 0.97463 1.08402 1.11013 1.13837 1.16212 1.18595 1.26641 1.41735 1.43795 1.47233 22.28493 22.47189 22.54282 22.56961 22.63545 22.66571 22.76792 31.46969 31.54843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.416547 -0.075812 0.285686 0.020799 -0.337810 -0.307421 -0.206711 -0.231865 -0.226175 0.308876 0.230859 0.247108 0.259524 0.223812 0.225677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.107671 -0.075812 0.285686 0.020799 -0.106950 -0.060313 0.017101 0.027658 -0.000498 0.00000 1.69794405e-01 1.46287898e+00 3.13469430e-06 1.21036120e+02 1.19508882e+00 8.98003918e+01 -2.44148592e-04 2.40087085e-04 3.52120527e+01 -11.2606 -7.3141 -0.0010 -0.0005 -0.0005 14.5311 216.9291 249.6646 403.1826 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 216.9254 249.6645 403.1825 420.6054 535.6067 576.1442 591.7530 611.7544 630.6207 753.3782 764.1802 770.2083 819.7329 859.4351 860.1811 909.2317 939.0587 978.0518 1005.4360 1076.0542 1103.5558 1157.6021 1173.0482 1249.6798 1260.3739 1294.1863 1342.1878 1412.0780 1435.5928 1462.0158 1479.5925 1589.9735 1632.3798 3128.9922 3141.8029 3157.5936 3172.2077 3229.0196 3598.2153 4.1752 4.6173 4.4561 2.8291 7.1618 3.7423 1.4277 6.6488 2.1377 1.3496 5.1569 3.4340 1.3854 1.5329 5.7520 6.6997 1.3784 1.3067 2.0773 1.8701 1.9193 1.2171 1.6343 1.6057 3.3199 2.0887 1.9864 2.7918 3.5851 4.3676 2.8479 6.6444 7.4317 1.0854 1.0905 1.0962 1.0989 1.0984 1.0818 0.1158 0.1696 0.4268 0.2949 1.2105 0.7319 0.2946 1.4661 0.5009 0.4513 1.7743 1.2002 0.5485 0.6671 2.5075 3.2633 0.7162 0.7364 1.2373 1.2758 1.3772 0.9609 1.3250 1.4775 3.1072 2.0612 2.1083 3.2798 4.3533 5.5005 3.6734 9.8966 11.6676 6.2610 6.3421 6.4394 6.5152 6.7476 8.2519 9.5045 5.8063 8.7436 14.9246 0.0908 2.1201 87.6189 0.5304 16.5790 120.5366 4.1876 3.4950 21.5940 1.8533 3.3354 0.7265 5.1790 0.0543 7.6457 23.8646 2.1851 2.3179 1.2092 21.2080 17.0824 7.5752 54.4095 2.1242 41.2840 2.6345 4.7936 3.9879 3.9721 0.3793 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