Gaussian 09 GINC-KIMIK2120 CBGUSER 000000790 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0797 0 1 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3917.inp" -scrdir="/scratch/" chk=000000790.chk nprocshared=8 mem=21GB #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 000000790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 9 10 8 6 9 11 7 10 12 7 9 8 10 7 8 13 14 1.2255 1.3658 1.3738 1.0116 1.345 1.3817 1.0144 1.362 1.3188 1.3954 1.3035 1.3743 1.4418 1.0807 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 10 7 8 2 2 7 3 3 4 1 1 5 2 2 4 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 9 10 7 8 8 4 6 6 5 6 6 4 13 13 5 14 14 106.9711 126.7317 126.2972 114.106 124.3345 121.5595 103.7585 119.1611 104.4219 130.8792 124.6989 127.6195 119.8697 112.5108 123.6064 123.6613 112.7323 112.3377 121.7059 125.9564 129.4321 111.6442 118.9237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 10 10 12 12 7 7 12 12 9 9 7 7 10 10 8 8 2 2 8 8 2 2 7 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 9 9 8 8 10 10 7 7 7 7 8 8 8 8 7 8 7 8 4 13 4 13 4 6 4 6 5 14 5 14 3 6 2 13 1 6 3 14 3 4 3 4 1 5 1 5 0.006 -179.9799 179.992 0.0062 -0.0193 -179.9954 179.9946 0.0185 -179.9734 0.0271 -0.0146 179.9859 -0.0139 179.9719 -179.974 0.0118 179.9808 -0.0196 0.0234 179.9983 -179.988 0.0432 -0.0243 179.9908 -179.9919 0.0084 -0.0049 179.9954 -0.0166 179.9522 180.0 -0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2269 LenP2D= 8682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.83D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01607 0.01844 0.01964 0.02088 0.02137 0.02227 0.02248 0.02280 0.02296 0.02424 0.02506 0.12709 0.16006 0.16015 0.16120 0.23067 0.23542 0.24272 0.24595 0.25000 0.28243 0.33655 0.35686 0.36342 0.41866 0.43107 0.45446 0.45724 0.46580 0.48283 0.49069 0.53837 0.56141 0.58025 0.64686 0.90740 RFO step: Lambda=-6.13248161D-06. 1 2 0.00098138 0.00000085 0.00000098 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D31 D32 2.39183 2.64103 2.62478 1.92832 2.62317 2.64126 1.93176 2.62659 2.56460 2.72584 2.49728 2.66058 2.76081 2.05390 2.07104 1.87659 2.17320 2.23339 2.04102 2.11121 2.13096 1.80755 2.11921 1.81635 2.30197 2.16486 2.24353 2.07586 1.96379 2.14373 2.17362 1.96584 1.96049 2.15002 2.17268 2.19959 2.00734 2.07625 0.00006 -3.14149 -3.14158 0.00006 0.00004 3.14154 -3.14151 0.00000 3.14154 -0.00011 -0.00002 3.14152 0.00010 -3.14150 -3.14153 0.00006 -3.14148 0.00016 -0.00012 3.14156 -3.14100 -0.00037 0.00017 -3.14142 3.14149 -0.00014 -0.00014 3.14141 -0.00068 -3.14128 3.14097 0.00037 -0.00022 0.00024 -0.00119 -0.00005 -0.00005 -0.00047 -0.00024 -0.00050 0.00047 0.00045 0.00039 -0.00034 -0.00070 -0.00006 0.00031 -0.00005 -0.00006 0.00011 -0.00001 0.00001 0.00000 0.00001 -0.00010 0.00011 -0.00015 0.00004 -0.00008 0.00022 -0.00014 0.00007 -0.00006 0.00000 0.00007 0.00012 -0.00018 -0.00014 0.00009 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00047 0.00102 -0.00146 0.00001 0.00006 -0.00063 0.00011 0.00005 0.00116 0.00061 0.00020 -0.00046 -0.00163 0.00002 -0.00010 0.00062 -0.00100 0.00038 -0.00030 -0.00121 0.00151 0.00064 -0.00076 -0.00003 0.00029 -0.00026 0.00004 0.00042 -0.00046 -0.00072 0.00008 0.00064 -0.00077 0.00130 -0.00053 0.00026 0.00009 -0.00035 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00008 -0.00008 0.00001 0.00000 0.00007 0.00005 -0.00001 -0.00003 0.00006 0.00007 -0.00006 -0.00001 0.00020 -0.00017 0.00006 0.00008 -0.00005 -0.00005 -0.00004 -0.00004 -0.00020 0.00017 -0.00021 0.00016 -0.00025 -0.00011 -0.00189 -0.00006 -0.00007 -0.00065 -0.00058 -0.00111 0.00044 0.00110 0.00069 -0.00037 -0.00120 -0.00021 0.00098 -0.00088 -0.00018 0.00107 0.00019 0.00032 -0.00050 -0.00112 0.00019 0.00025 -0.00059 0.00034 -0.00058 0.00020 0.00038 0.00042 -0.00005 -0.00037 0.00137 0.00022 -0.00160 -0.00054 0.00047 0.00007 -0.00034 -0.00033 -0.00008 -0.00008 -0.00005 0.00026 -0.00031 -0.00001 0.00048 0.00059 0.00000 0.00012 -0.00052 -0.00050 -0.00004 -0.00002 -0.00054 -0.00064 0.00041 0.00010 -0.00253 0.00167 -0.00072 -0.00074 0.00053 0.00062 0.00052 0.00062 0.00268 -0.00161 0.00268 -0.00161 0.00021 0.00092 -0.00335 -0.00004 -0.00002 -0.00128 -0.00047 -0.00106 0.00160 0.00171 0.00089 -0.00083 -0.00283 -0.00019 0.00088 -0.00026 -0.00119 0.00145 -0.00011 -0.00089 0.00100 -0.00048 -0.00057 0.00021 -0.00030 0.00008 -0.00054 0.00062 -0.00008 -0.00030 0.00003 0.00026 0.00061 0.00152 -0.00213 -0.00029 0.00057 -0.00028 -0.00032 -0.00033 -0.00007 -0.00008 -0.00002 0.00024 -0.00028 -0.00003 0.00040 0.00051 0.00001 0.00012 -0.00044 -0.00044 -0.00005 -0.00005 -0.00047 -0.00058 0.00036 0.00010 -0.00234 0.00150 -0.00066 -0.00066 0.00048 0.00057 0.00048 0.00058 0.00248 -0.00144 0.00247 -0.00145 2.39204 2.64195 2.62142 1.92828 2.62315 2.63999 1.93129 2.62553 2.56621 2.72755 2.49816 2.65975 2.75798 2.05371 2.07193 1.87633 2.17201 2.23484 2.04091 2.11032 2.13196 1.80707 2.11864 1.81656 2.30168 2.16495 2.24299 2.07648 1.96372 2.14343 2.17366 1.96610 1.96110 2.15154 2.17055 2.19930 2.00791 2.07597 -0.00026 3.14137 3.14154 -0.00001 0.00002 -3.14141 3.14140 -0.00003 -3.14125 0.00041 -0.00001 -3.14154 -0.00035 3.14125 -3.14158 0.00001 3.14123 -0.00042 0.00024 -3.14153 3.13985 0.00113 -0.00049 3.14110 -3.14121 0.00043 0.00034 -3.14120 0.00180 3.14046 -3.13974 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001191 0.000226 0.003381 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.727276e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 4 5 5 6 6 9 10 8 6 9 11 7 10 12 7 9 8 10 7 8 13 14 1.2657 1.3976 1.389 1.0204 1.3881 1.3977 1.0222 1.3899 1.3571 1.4425 1.3215 1.4079 1.461 1.0869 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 6 9 7 7 10 7 8 2 2 7 3 3 4 1 1 5 2 2 4 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 10 12 12 9 10 7 8 8 4 6 6 5 6 6 4 13 13 5 14 14 107.5208 124.5152 127.964 116.9416 120.9635 122.0948 103.565 121.4217 104.0692 131.8933 124.0375 128.545 118.9379 112.5171 122.8265 124.5394 112.6341 112.3278 123.1871 124.4851 126.0272 115.0123 118.9605 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 11 11 6 6 11 11 10 10 12 12 7 7 12 12 9 9 7 7 10 10 8 8 2 2 8 8 2 2 7 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 9 9 8 8 10 10 7 7 7 7 8 8 8 7 8 7 8 4 13 4 13 4 6 4 6 5 14 5 14 3 6 2 13 1 6 3 14 3 4 3 4 1 5 1 0.0034 180.0061 180.0009 0.0037 0.0023 -180.0028 180.0049 -0.0003 -180.0031 -0.0061 -0.0012 -180.0041 0.0056 180.0054 -179.9963 0.0035 180.0066 0.0093 -0.007 -180.0018 180.0341 -0.0214 0.0095 180.0096 -180.0056 -0.0081 -0.008 -180.0105 -0.0387 180.0179 -180.0355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.014947 0.000000 4.090220 3.446860 0.000000 4.626136 2.236872 2.429133 0.000000 2.311239 3.694002 2.428170 4.118722 0.000000 2.353562 1.365805 2.353521 2.275329 2.362340 0.000000 3.612728 2.165447 1.345031 1.362014 2.767799 1.374315 0.000000 1.225486 2.553762 2.864996 3.653865 1.395376 1.441781 2.494679 0.000000 4.305369 1.373806 3.426148 1.318756 4.491241 2.201850 2.109161 3.622978 0.000000 3.463889 3.934195 1.381703 3.603811 1.303471 2.594732 2.288291 2.327793 4.340603 0.000000 2.971452 1.011552 4.390720 3.203330 4.243190 2.131015 3.152335 2.927744 2.134452 4.713039 0.000000 5.102181 4.257407 1.014380 2.759119 3.318374 3.299514 2.092163 3.876699 3.965383 2.098855 5.241808 0.000000 5.163162 2.148485 4.451868 2.140291 5.555149 3.229842 3.164818 4.613189 1.080746 5.417236 2.542749 4.895268 0.000000 4.377665 5.026162 2.060819 4.473916 2.074401 3.694928 3.245930 3.331414 5.345620 1.102076 5.815110 2.324619 6.409922 0.000000 2.4021662 1.5733910 0.9506961 -10.00191 -10.00012 -9.98950 -9.98768 -9.95764 -1.00235 -0.96603 -0.94646 -0.86113 -0.83871 -0.73714 -0.64344 -0.61781 -0.60669 -0.57529 -0.52432 -0.49813 -0.45670 -0.45618 -0.43596 -0.41372 -0.39098 -0.36658 -0.35318 -0.28760 -0.26973 -0.26051 -0.23457 -0.21622 -0.20237 -0.07645 -0.05516 -0.01027 0.02533 0.04648 0.08888 0.09480 0.10726 0.14046 0.14673 0.17695 0.18292 0.19454 0.21286 0.22408 0.24011 0.25326 0.26357 0.26445 0.28086 0.31687 0.31720 0.33150 0.34379 0.34986 0.35562 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 99 100 101 102 103 104 105 106 107 108 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13246 0.85923 0.97201 0.84477 1.29076 1.10288 1.00774 0.40631 0.24056 0.36014 1.15913 0.83107 0.83807 0.70471 0.99071 1.02743 1.12220 0.07674 0.15775 0.43419 1.15907 0.83116 0.83561 0.67784 1.00325 1.01118 1.14718 0.03530 0.14817 0.43454 1.15970 0.83038 0.88667 0.71320 0.99464 1.05980 0.89966 0.08646 0.11434 0.29383 1.15973 0.83032 0.89380 0.69885 1.15549 0.92480 0.87259 0.28800 -0.16180 0.29526 1.17415 0.81405 0.75693 0.31700 0.90950 0.86992 0.89037 -0.02695 0.03310 0.22184 1.17415 0.81409 0.76836 0.23027 0.88642 0.89960 0.87298 -0.02477 0.08596 0.20766 1.17437 0.81405 0.79155 0.18364 0.90004 0.88619 0.77940 0.22743 0.04805 0.17263 1.17433 0.81419 0.77739 0.42266 0.91693 0.85902 0.82438 0.11260 0.13490 0.20148 1.17440 0.81430 0.77900 0.41686 0.84582 0.96715 0.76887 0.15412 0.14663 0.19304 0.48611 0.17175 0.48720 0.17179 0.51407 0.21606 0.51353 0.25153 4.4022 -2.3734 -0.0008 5.0012 -67.5306 -45.9275 -57.4227 15.8308 -0.0039 -0.0013 -10.5703 11.0328 -0.4625 15.8308 -0.0039 -0.0013 33.9572 -28.3734 0.0034 14.3994 8.2866 0.0002 -2.9469 2.0872 -0.0086 -0.0026 -910.7025 -443.0433 -55.5971 72.1857 -0.0352 53.9048 -0.0056 0.0003 0.0000 -241.9904 -158.9749 -106.8620 -0.0070 0.0045 -7.6925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.111797 0.000000 4.162981 3.529920 0.000000 4.740041 2.281073 2.502661 0.000000 2.379515 3.784613 2.423362 4.189474 0.000000 2.415203 1.397572 2.408399 2.326580 2.416003 0.000000 3.698912 2.211808 1.388121 1.389931 2.808967 1.407918 0.000000 1.265700 2.610439 2.897326 3.718797 1.442452 1.460956 2.533628 0.000000 4.414650 1.388971 3.522109 1.357130 4.582199 2.247498 2.158374 3.689065 0.000000 3.569346 4.070485 1.397696 3.712274 1.321501 2.702664 2.374563 2.411341 4.478033 0.000000 3.037704 1.020426 4.467722 3.264286 4.319122 2.147236 3.200289 2.961611 2.171246 4.836807 0.000000 5.184661 4.316739 1.022242 2.788123 3.336372 3.343973 2.105228 3.919134 4.026700 2.125281 5.302244 0.000000 5.294259 2.182480 4.547310 2.166427 5.657441 3.287908 3.214401 4.695580 1.086876 5.557635 2.613744 4.950122 0.000000 4.461515 5.159659 2.109501 4.597330 2.085671 3.798027 3.343035 3.402502 5.490394 1.095950 5.932439 2.407578 6.556599 0.000000 2.2944105 1.5014456 0.9075509 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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2263 LenP2D= 8608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.07D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.377178064617 -485.673489507112 0.703688557506 -486.185015734384 -0.511526227272 -486.536667724212 -0.351651989828 -486.537302973506 -0.000635249294 -486.546672772760 -0.009369799253 -486.547612476559 -0.000939703799 -486.547854809741 -0.000242333183 -486.547895669906 -0.000040860165 -486.547907130709 -0.000011460803 -486.547907458463 -0.000000327754 -486.547901912360 0.000005546103 -486.547902016432 -0.000000104072 -486.547901993985 0.000000022447 -486.547902032822 -0.000000038837 -486.547902034534 -0.000000001712 -486.547902034602 -0.000000000067 -486.547902034637 -0.000000000036 -486.547902034639 -0.000000000002 -486.547902035 19 4.853805423346e+02 -2.144353961022e+03 6.684491173457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18322637. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73195695e+00 -9.33777040e-01 -3.05180352e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.025437763 0.057551607 0.000021509 0.013242227 0.018147280 -0.000024950 -0.021918008 -0.013691567 -0.000004442 0.017530221 -0.031066318 -0.000038620 -0.014829846 -0.010142422 0.000034326 -0.016594993 0.011869654 0.000013552 0.019957548 -0.006287930 0.000036116 0.022516359 -0.018421967 -0.000057822 0.021938973 0.029733107 0.000041122 -0.018846518 -0.044649752 -0.000023791 -0.003931700 0.006935486 -0.000000570 0.003924319 -0.003677131 0.000006138 0.005100007 -0.000017387 -0.000004421 -0.002650825 0.003717342 0.000001853 0.057551607 0.017099860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.561026308766 -486.561042351258 -0.000016042492 -486.561035095808 0.000007255450 -486.561049573231 -0.000014477423 -486.561050896781 -0.000001323551 -486.561050937299 -0.000000040517 -486.561050949397 -0.000000012098 -486.561050949842 -0.000000000445 -486.561050949884 -0.000000000042 -486.561050949894 -0.000000000009 -486.561050949896 -0.000000000002 -486.561050950 11 4.845025164276e+02 -2.121832857548e+03 6.577921735430e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18321453. IVT= 55082 IEndB= 55082 NGot= 2818572288 MDV= 2801191766 LenX= 2801191766 LenY= 2801179661 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= 5886 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 99 100 101 102 103 104 105 106 107 108 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 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 V V -18.739050 -14.089215 -14.086362 -14.028542 -14.009489 -10.010486 -10.004876 -9.999172 -9.996233 -9.968390 -0.982723 -0.945311 -0.929785 -0.847889 -0.825887 -0.731513 -0.634941 -0.615255 -0.598341 -0.567237 -0.517856 -0.495564 -0.454163 -0.442899 -0.432437 -0.417670 -0.383497 -0.354317 -0.353587 -0.285670 -0.265681 -0.262822 -0.232290 -0.216776 -0.203799 -0.085271 -0.062118 -0.023649 0.025384 0.041118 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-1.16737 0.00199 0.46728 0.09653 0.44349 1.26857 -0.13128 -0.32300 1.12698 -0.11866 1.11042 -2.18870 2.86351 -0.23872 -1.67754 0.35001 0.37956 0.00576 -0.19937 -0.03851 -0.02782 0.02247 0.02341 -0.05888 -0.01484 -0.08124 0.00633 -0.01884 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 99 100 101 102 103 104 105 106 107 108 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13255 0.85915 0.97637 0.86370 1.27656 1.08181 1.00674 0.41088 0.25831 0.37105 1.15918 0.83108 0.83589 0.72538 0.97739 1.01793 1.11760 0.08994 0.17597 0.43787 1.15913 0.83116 0.83248 0.70569 0.98724 0.99735 1.14488 0.05032 0.16397 0.44431 1.15983 0.83029 0.89171 0.75084 0.97598 1.03600 0.89387 0.10019 0.12861 0.30455 1.15979 0.83032 0.89235 0.72795 1.14786 0.90752 0.86289 0.30623 -0.14003 0.30326 1.17426 0.81411 0.75620 0.34269 0.89009 0.85375 0.87828 -0.05327 0.01503 0.23213 1.17426 0.81417 0.76531 0.28785 0.86932 0.87719 0.85587 -0.02850 0.07520 0.21419 1.17449 0.81410 0.78777 0.24514 0.87801 0.86486 0.76305 0.21201 0.04441 0.18117 1.17441 0.81425 0.77866 0.43119 0.90935 0.84144 0.81396 0.10670 0.11939 0.20945 1.17446 0.81433 0.78206 0.42593 0.83411 0.95799 0.76648 0.14648 0.13403 0.19840 0.48169 0.17415 0.48552 0.17929 0.50955 0.21906 0.51208 0.24058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.237126 -0.368238 -0.316539 -0.071876 0.001878 0.096741 0.095123 0.034997 -0.198781 -0.234275 0.344160 0.335198 0.271391 0.247346 0.00000 1.78135486e+00 -9.38087185e-01 -2.78550731e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5278 -2.3844 -0.0007 5.1172 -67.3644 -45.5899 -58.0967 16.7729 0.0016 -0.0015 -10.3474 11.4271 -1.0797 16.7729 0.0016 -0.0015 37.0582 -29.1753 0.0206 13.9885 7.2338 0.0061 -2.9311 2.0437 0.0042 0.0014 -944.5894 -462.0409 -56.9071 78.7481 0.0169 57.0064 -0.0044 0.0114 -0.0021 -249.7073 -166.9363 -111.8727 -0.0077 0.0037 -9.0536 0 -486.5610509 2.826E-9 4.171E-4 -7.6930492,8.4957976,-0.8027484,12.4702055,0.0011821,-0.0010907 C01 [X(C5H4N4O1)] 1.7813549 -0.9380872 -0.0002786 @ 0.000137359 -0.000174800 -0.000047951 0.001220639 -0.000351360 -0.000005060 -0.000231545 -0.000092245 -0.000001662 -0.000505783 -0.000466965 0.000021534 -0.000391161 -0.000014182 -0.000036682 -0.000537850 -0.000394396 -0.000026302 0.000091582 0.000263538 -0.000021404 0.000811739 0.000475417 0.000127852 -0.001012004 0.001271779 -0.000011041 0.000783072 -0.000289130 -0.000008765 -0.000085944 -0.000055659 0.000001614 -0.000092781 0.000223309 0.000002151 0.000003836 -0.000154031 0.000000876 -0.000191158 -0.000241275 0.000004840 132.0797 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000000790 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0797 0 1 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5094.inp" -scrdir="/scratch/" chk=000000790-Freq.chk nprocshared=4 mem=3GB #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 000000790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 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 (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| 0.001286 0.000421 0.003573 0.001142 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.162983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.9771024150 108 256 108 35 35 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.111797 0.000000 4.162981 3.529919 0.000000 4.740041 2.281073 2.502662 0.000000 2.379515 3.784613 2.423362 4.189475 0.000000 2.415204 1.397572 2.408399 2.326580 2.416004 0.000000 3.698913 2.211808 1.388121 1.389932 2.808968 1.407917 0.000000 1.265700 2.610439 2.897326 3.718797 1.442453 1.460956 2.533628 0.000000 4.414651 1.388971 3.522109 1.357130 4.582200 2.247498 2.158374 3.689066 0.000000 3.569347 4.070485 1.397695 3.712275 1.321502 2.702664 2.374563 2.411342 4.478033 0.000000 3.037705 1.020425 4.467721 3.264286 4.319122 2.147236 3.200288 2.961610 2.171246 4.836807 0.000000 5.184660 4.316739 1.022242 2.788124 3.336372 3.343973 2.105228 3.919134 4.026700 2.125281 5.302244 0.000000 5.294259 2.182479 4.547310 2.166426 5.657441 3.287908 3.214401 4.695580 1.086876 5.557635 2.613744 4.950123 0.000000 4.461515 5.159659 2.109501 4.597330 2.085671 3.798027 3.343036 3.402502 5.490394 1.095950 5.932438 2.407577 6.556599 0.000000 C5H4N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.2,10.1/rA:14O1NNN2N2C3C3C3C3C3HHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s4;s3s5;s2;s3;s9;s10;/rC:;;;;;;;;;;;;;; 2.2944109 1.5014452 0.9075508 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= 2346 NPrTT= 12468 LenC2= 2263 LenP2D= 8608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.07D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 108 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.391418352161 -485.638342791448 0.753075560713 -486.163289031192 -0.524946239743 -486.550095992094 -0.386806960903 -486.551650841630 -0.001554849536 -486.559250062773 -0.007599221142 -486.560888098469 -0.001638035696 -486.561054082067 -0.000165983598 -486.561068598870 -0.000014516803 -486.561076421705 -0.000007822835 -486.561057584547 0.000018837158 -486.561056972686 0.000000611861 -486.561057749176 -0.000000776490 -486.561057780823 -0.000000031647 -486.561057794411 -0.000000013588 -486.561057795496 -0.000000001085 -486.561057795513 -0.000000000017 -486.561057795527 -0.000000000014 -486.561057796 18 4.845025117530e+02 -2.121832817987e+03 6.577921460237e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18321413. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18312528. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 2.66D+02 1.11D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 8.69D+01 1.54D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 6.13D-01 1.26D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 5.66D-04 3.18D-03. 39 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 1.72D-07 5.55D-05. 11 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 2.53D-11 8.25D-07. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 1.68D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.740 -1.964 98.250 -0.002 0.002 33.745 215.172 -43.150 256.056 -0.007 0.014 49.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT281S 2017-04-11T17:17:02.000+02:00 -18.73905 -14.08921 -14.08636 -14.02854 -14.00949 -10.01049 -10.00488 -9.99917 -9.99623 -9.96839 -0.98273 -0.94531 -0.92979 -0.84789 -0.82589 -0.73151 -0.63494 -0.61525 -0.59834 -0.56724 -0.51786 -0.49556 -0.45416 -0.44290 -0.43244 -0.41767 -0.38350 -0.35432 -0.35359 -0.28567 -0.26568 -0.26282 -0.23229 -0.21677 -0.20380 -0.08527 -0.06213 -0.02365 0.02538 0.04112 0.07582 0.07777 0.09557 0.12521 0.12919 0.16374 0.16833 0.19011 0.20733 0.22651 0.23053 0.24744 0.25866 0.26408 0.26457 0.28787 0.31707 0.31874 0.34129 0.34442 0.34627 0.37731 0.40083 0.41061 0.41325 0.44638 0.47875 0.50367 0.51073 0.51999 0.54296 0.55256 0.57735 0.60433 0.64487 0.65716 0.68781 0.70590 0.75314 0.76956 0.78623 0.79863 0.80137 0.81074 0.86041 0.86741 0.88590 0.94402 1.02397 1.04322 1.10098 1.14827 1.15208 1.33456 1.34366 1.37404 1.44971 1.70236 22.30745 22.40268 22.46286 22.53765 22.63821 31.41790 31.43325 31.48801 31.51424 41.56098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.237136 -0.368327 -0.316432 -0.071966 0.001978 0.096862 0.095182 0.034965 -0.198764 -0.234475 0.344162 0.335192 0.271401 0.247359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N C C C C C -0.237136 -0.024165 0.018760 -0.071966 0.001978 0.096862 0.095182 0.034965 0.072637 0.012884 0.00000 1.66205242e+00 -1.13618216e+00 -2.77582344e-04 1.04739834e+02 -1.96372809e+00 9.82501881e+01 -1.56811401e-03 1.62592006e-03 3.37445582e+01 -11.0530 -0.0005 0.0001 0.0005 12.0828 15.3292 131.3392 185.5789 285.3827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 131.3316 185.5781 285.3826 293.5189 486.8904 507.3161 511.5868 596.6050 614.9288 628.7480 678.2943 682.6777 704.8217 775.5732 815.5521 856.5572 901.9800 921.5048 974.7802 1061.5285 1095.0886 1164.9474 1247.8414 1302.9790 1325.4529 1365.1464 1382.1545 1417.1463 1499.0746 1530.1732 1582.3415 1618.5987 3140.4151 3250.9831 3547.1852 3584.5636 7.7475 6.7757 7.3121 4.9050 10.0002 7.3075 3.6163 8.3380 2.5227 1.4152 5.1068 8.4459 1.2485 7.1584 1.5192 7.7712 1.4438 8.1118 6.3398 2.2010 1.8594 2.5734 2.6788 3.5709 2.7692 1.5234 2.7029 2.7736 7.5442 3.5624 7.0516 11.1058 1.0927 1.0995 1.0795 1.0826 0.0787 0.1375 0.3509 0.2490 1.3968 1.1081 0.5576 1.7486 0.5620 0.3296 1.3843 2.3191 0.3654 2.5369 0.5953 3.3593 0.6921 4.0585 3.5493 1.4613 1.3138 2.0576 2.4576 3.5719 2.8664 1.6727 3.0423 3.2819 9.9887 4.9145 10.4025 17.1426 6.3495 6.8463 8.0029 8.1954 3.7270 0.1626 15.9187 28.9256 3.1408 3.9873 0.9538 1.4841 75.7340 31.7981 26.9046 3.8766 133.9702 0.1091 16.5735 1.5617 11.8583 7.1597 44.3615 15.8349 22.0058 15.9069 19.9052 0.8018 14.3013 28.9296 60.9113 101.1439 83.3562 50.3558 35.6611 460.6180 17.3849 1.6166 75.6437 88.9802 8 7 7 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.40 0.00 0.00 -0.29 0.00 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