Gaussian 09 GINC-KIMIK2035 CBGUSER 000141366 EM64L-G09RevD.01 14-Jul-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 86.07090000000001 0 1 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20726.inp" -scrdir="/scratch/" chk=000141366.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 000141366 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 4 4 5 5 6 7 3 4 8 9 5 7 6 10 6 11 12 1.1601 1.5032 1.5026 1.0945 1.0945 1.3408 1.4127 1.3404 1.0795 1.4408 1.0788 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 4 8 9 8 9 9 5 7 7 6 10 10 6 11 11 5 12 12 101.8996 111.5816 111.5809 110.873 110.8721 109.8374 109.6509 125.3892 124.9599 109.5184 125.0269 125.4546 109.3272 126.9457 123.7271 109.6038 126.1449 124.2513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 1 1 7 7 3 3 11 11 -1 -2 180.0154 estimate D2E/DX2|estimate D2E/DX2 179.997 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 8 8 9 9 3 3 8 8 9 9 2 2 7 7 2 2 10 10 3 3 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 5 7 5 7 5 7 6 10 6 10 6 10 6 11 6 11 5 12 5 12 4 12 4 12 0.0017 179.9696 -118.353 61.6149 118.355 -61.6772 0.0032 179.9996 118.8626 -61.141 -118.8549 61.1415 -0.0057 179.982 -179.9737 0.014 -0.0067 -179.9974 179.9969 0.0063 0.008 179.9988 -179.9802 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 12 12 12 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= 1378 NPrTT= 7183 LenC2= 1352 LenP2D= 5359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 1.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00988 0.01453 0.01666 0.01920 0.02059 0.02134 0.02450 0.05363 0.05897 0.08132 0.08541 0.09782 0.15114 0.16002 0.16038 0.21976 0.22764 0.23992 0.30778 0.31174 0.34114 0.34301 0.36052 0.36130 0.36242 0.38294 0.43592 0.52007 0.57339 1.21257 RFO step: Lambda=-8.19287350D-06 EMin= 9.88468757D-03 1 2 0.00099566 0.00000089 0.00000063 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.26836 2.87894 2.85955 2.09528 2.09528 2.61839 2.68760 2.60289 2.06477 2.77482 2.06522 2.06434 1.80069 1.94829 1.94828 1.95658 1.95653 1.85607 1.89947 2.16524 2.21848 1.91102 2.15617 2.21600 1.90654 2.18931 2.18733 1.90705 2.20686 2.16927 3.16358 3.14154 0.00000 -3.14153 -2.10426 1.03739 2.10420 -1.03734 0.00000 3.14156 2.09859 -1.04304 -2.09855 1.04301 0.00000 -3.14154 3.14153 -0.00001 0.00000 3.14155 -3.14156 0.00000 0.00000 -3.14156 3.14154 -0.00002 -0.00173 -0.00005 -0.00025 -0.00009 -0.00009 -0.00020 -0.00008 -0.00041 -0.00028 -0.00046 -0.00030 -0.00021 0.00013 -0.00004 -0.00004 0.00002 0.00002 -0.00008 -0.00035 -0.00020 0.00055 -0.00004 0.00015 -0.00011 0.00027 -0.00025 -0.00001 0.00000 -0.00005 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00020 -0.00108 -0.00019 -0.00019 -0.00030 -0.00036 -0.00079 -0.00080 -0.00137 -0.00084 -0.00060 0.00101 -0.00015 -0.00016 0.00073 0.00077 -0.00207 -0.00164 -0.00096 0.00260 -0.00039 0.00087 -0.00048 0.00116 -0.00163 0.00047 -0.00014 -0.00023 0.00037 -0.00038 0.00014 0.00000 -0.00006 -0.00140 -0.00146 0.00143 0.00138 0.00001 0.00004 0.00081 0.00084 -0.00081 -0.00077 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00006 0.00002 -0.00126 -0.00020 -0.00108 -0.00019 -0.00019 -0.00030 -0.00036 -0.00079 -0.00080 -0.00137 -0.00084 -0.00060 0.00101 -0.00016 -0.00016 0.00073 0.00077 -0.00207 -0.00164 -0.00096 0.00260 -0.00039 0.00087 -0.00048 0.00116 -0.00163 0.00047 -0.00014 -0.00023 0.00037 -0.00038 0.00014 0.00000 -0.00006 -0.00140 -0.00146 0.00143 0.00138 0.00001 0.00004 0.00081 0.00084 -0.00081 -0.00077 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00006 0.00002 2.26710 2.87874 2.85847 2.09508 2.09509 2.61809 2.68724 2.60210 2.06397 2.77345 2.06438 2.06374 1.80170 1.94813 1.94812 1.95731 1.95730 1.85400 1.89783 2.16428 2.22108 1.91063 2.15704 2.21552 1.90771 2.18768 2.18780 1.90691 2.20664 2.16964 3.16320 3.14168 -0.00001 3.14159 -2.10566 1.03593 2.10563 -1.03596 0.00001 -3.14159 2.09939 -1.04220 -2.09936 1.04224 0.00000 3.14159 3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001732 0.000281 0.003618 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.096545e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 4 4 5 5 6 7 3 4 8 9 5 7 6 10 6 11 12 1.2004 1.5235 1.5132 1.1088 1.1088 1.3856 1.4222 1.3774 1.0926 1.4684 1.0929 1.0924 -DE/DX = -0.0017|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 8 2 2 5 2 2 6 3 3 6 4 4 5 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 4 8 9 8 9 9 5 7 7 6 10 10 6 11 11 5 12 12 103.1722 111.6285 111.6279 112.1039 112.101 106.3448 108.8315 124.0591 127.1095 109.4936 123.5393 126.9672 109.2369 125.4382 125.3249 109.2659 126.444 124.2901 -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 = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 1 7 3 11 -1 181.26 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 8 8 9 9 3 3 8 8 9 9 2 2 7 7 2 2 10 10 3 3 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 5 7 5 7 5 7 6 10 6 10 6 10 6 11 6 11 5 12 5 12 4 12 4 0.0 180.0034 -120.5655 59.438 120.5615 -59.435 0.0 -180.002 120.2402 -59.7617 -120.2381 59.7599 0.0001 180.0033 179.9965 -0.0003 0.0001 -180.0022 180.0021 -0.0001 -0.0001 180.0021 -180.0033 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.07090000000001 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.654870 0.000000 2.572842 1.503228 0.000000 4.861977 1.502586 2.334299 0.000000 3.517248 2.326559 1.340756 2.273441 0.000000 4.781784 2.323816 2.269889 1.340358 1.440849 0.000000 1.160120 2.591370 1.412722 3.714582 2.442146 3.638584 0.000000 3.864710 1.094463 2.160524 2.151161 3.066696 3.060454 2.944086 0.000000 3.865213 1.094487 2.160532 2.151168 3.066720 3.060413 2.944467 1.791300 0.000000 5.864054 2.298901 3.385365 1.079470 3.317342 2.154149 4.734011 2.695418 2.695419 0.000000 3.681064 3.378231 2.168028 3.295947 1.078843 2.228481 2.814262 4.067320 4.067460 4.297982 0.000000 5.728147 3.372074 3.294857 2.159437 2.233059 1.078008 4.612187 4.055514 4.055490 2.602369 2.646599 0.000000 8.4816857 1.9229850 1.5834634 -9.92235 -9.91748 -0.85119 -0.82490 -0.69336 -0.67268 -0.56826 -0.51575 -0.50140 -0.42989 -0.40304 -0.37571 -0.36428 -0.34610 -0.33408 -0.29741 -0.29652 -0.29513 -0.21971 -0.09139 -0.00402 -0.00129 0.07311 0.09506 0.09955 0.11934 0.12112 0.12662 0.16573 0.17612 0.19932 0.21559 0.24260 0.25206 0.26322 0.29044 0.29166 0.33056 0.34504 0.35377 0.36204 0.36959 0.38929 0.39972 0.40668 0.41417 0.46241 0.46339 0.50060 0.56446 0.58472 0.61169 0.62862 0.65396 0.68840 0.71658 0.81392 0.86018 0.91225 0.92862 0.96445 1.06747 1.10115 1.12318 1.18289 1.27986 1.34450 1.39888 22.28832 22.44382 22.56588 22.62894 22.68997 22.74457 31.50568 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 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 -14.00725 -9.94484 -9.94164 -9.92927 -9.92736 -9.92235 -9.91748 -0.85119 -0.82490 -0.69336 -0.67268 -0.56826 -0.51575 -0.50140 -0.42989 -0.40304 -0.37571 -0.36428 -0.34610 -0.33408 -0.29741 -0.29652 -0.29513 -0.21971 -0.09139 -0.00402 -0.00129 0.07311 0.09506 0.09955 0.11934 0.12112 0.12662 0.16573 0.17612 0.19932 0.21559 0.24260 0.25206 0.26322 0.29044 0.29166 0.33056 0.34504 0.35377 0.36204 0.36959 0.38929 0.39972 0.40668 0.41417 0.46241 0.46339 0.50060 0.56446 0.58472 0.61169 0.62862 0.65396 0.68840 0.71658 0.81392 0.86018 0.91225 0.92862 0.96445 1.06747 1.10115 1.12318 1.18289 1.27986 1.34450 1.39888 22.28832 22.44382 22.56588 22.62894 22.68997 22.74457 31.50568 0.59298 -0.00001 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.10457 0.04511 0.02720 0.00261 -0.02810 0.00845 0.00442 0.00000 -0.02232 0.00631 -0.01142 -0.00224 -0.00001 -0.02119 0.07327 -0.00007 0.00000 0.00000 0.00113 0.00000 0.00000 0.02810 -0.01241 -0.02327 0.02103 -0.00167 0.01092 0.03085 -0.00001 0.01363 0.02150 0.00000 0.01996 0.00170 -0.00001 0.01404 0.00004 -0.00823 -0.00002 0.00155 -0.00003 0.03174 0.00056 -0.00401 -0.00965 -0.00008 0.00281 0.00394 0.00665 -0.00721 -0.00001 -0.00487 0.00080 -0.00457 0.02952 0.00731 0.01903 0.04132 0.02425 0.00245 -0.00004 0.01422 -0.00444 -0.01366 -0.15089 0.01846 -0.01317 0.01408 -0.00734 -0.02196 0.01091 -0.00495 -1.76101 0.44329 0.00004 -0.00011 0.00000 0.00000 -0.00002 -0.00001 -0.13386 0.05763 0.03471 0.00333 -0.03602 0.01089 0.00572 -0.00001 -0.02889 0.00819 -0.01486 -0.00294 -0.00001 -0.02765 0.09558 -0.00009 0.00000 0.00000 0.00149 -0.00001 -0.00001 0.03633 -0.01563 -0.03047 0.02707 -0.00133 0.01483 0.03977 -0.00001 0.01744 0.02729 0.00000 0.02518 0.00609 -0.00003 0.01602 0.00004 -0.01031 -0.00002 0.00525 -0.00004 0.03931 0.00060 -0.00690 -0.01067 -0.00009 0.00444 0.00581 0.00977 -0.01127 -0.00002 -0.00799 0.00140 -0.00637 0.04528 0.01127 0.02825 0.06031 0.03468 0.00917 -0.00007 0.02406 -0.00676 -0.02192 -0.24692 0.03035 0.00861 -0.00912 0.00494 0.01484 -0.00752 0.00348 1.93050 0.01397 -0.00030 -0.00056 0.00003 -0.00005 0.00017 0.00014 0.38728 -0.16528 -0.09896 -0.00950 0.10446 -0.03209 -0.01696 0.00002 0.08591 -0.02473 0.04559 0.00938 0.00003 0.08462 -0.29168 0.00028 0.00000 0.00001 -0.00458 0.00002 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.16034 0.82968 0.94460 0.74973 1.09074 0.81588 0.83715 0.15707 0.20449 0.22151 1.17421 0.81418 0.73318 0.65914 0.86230 0.91567 0.93851 0.08962 0.13278 0.25382 1.17427 0.81413 0.75338 0.34048 0.88296 0.92676 0.83560 -0.08185 -0.19812 0.19422 1.17443 0.81416 0.76037 0.49075 0.91434 0.93274 0.74759 0.11922 0.05301 0.22136 1.17441 0.81400 0.76186 0.54689 0.91397 0.96442 0.74298 0.08171 0.16400 0.21871 1.17440 0.81416 0.76322 0.46047 0.92100 0.94277 0.76982 0.09250 0.04557 0.23887 1.17453 0.81366 0.78488 0.27748 0.96969 0.79906 0.80663 0.15722 0.26526 0.20626 0.50420 0.23425 0.50419 0.23427 0.51744 0.22896 0.51840 0.20162 0.51956 0.22232 4.5705 -0.4394 0.0000 4.5916 -50.6143 -34.4599 -41.5823 -0.3202 -0.0021 -0.0007 -8.3954 7.7589 0.6365 -0.3202 -0.0021 -0.0007 50.5521 5.0337 0.0018 1.9964 1.3671 0.0012 -5.6932 -2.1450 -0.0009 -0.0008 -839.8769 -187.9479 -50.1832 0.9493 -0.0252 2.5265 -0.0022 0.0035 -0.0010 -143.7658 -137.4574 -41.0339 0.0001 -0.0010 -0.4570 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.688661 0.000000 2.622429 1.523469 0.000000 4.938604 1.513207 2.379374 0.000000 3.638642 2.367184 1.385592 2.321203 0.000000 4.903272 2.361790 2.327369 1.377390 1.468369 0.000000 1.200367 2.602034 1.422219 3.759311 2.514055 3.713810 0.000000 3.869211 1.108772 2.189875 2.186743 3.133441 3.130043 2.942992 0.000000 3.869156 1.108774 2.189870 2.186708 3.133412 3.130002 2.942966 1.775019 0.000000 5.929508 2.304484 3.435595 1.092631 3.383598 2.213844 4.775164 2.713696 2.713642 0.000000 3.811318 3.427091 2.206864 3.366189 1.092869 2.281715 2.887655 4.140454 4.140404 4.393170 0.000000 5.875903 3.423667 3.367604 2.208666 2.270869 1.092404 4.708554 4.140309 4.140248 2.683386 2.715744 0.000000 8.1533890 1.8534803 1.5246439 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 7183 LenC2= 1350 LenP2D= 5330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.01D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -285.835190989379 -285.852592005575 -0.017401016196 -285.902871042003 -0.050279036428 -285.722280203206 0.180590838797 -285.920936666574 -0.198656463368 -285.937279051369 -0.016342384795 -285.937494986828 -0.000215935459 -285.937501306508 -0.000006319680 -285.937503889408 -0.000002582900 -285.937557929325 -0.000054039916 -285.937557970285 -0.000000040960 -285.937557967669 0.000000002616 -285.937557975159 -0.000000007490 -285.937557976285 -0.000000001126 -285.937557976353 -0.000000000068 -285.937557976372 -0.000000000019 -285.937557976 16 2.850016024045e+02 -1.157085461862e+03 3.398261187296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79818599e+00 -1.72871966e-01 -1.61047622e-05 1 2 3 4 5 6 7 8 9 10 11 12 7 6 6 6 6 6 6 1 1 1 1 1 -0.084714383 -0.000893939 -0.000017479 0.005654927 0.001363729 0.000015758 -0.028876688 -0.022525832 -0.000023749 0.007368241 -0.028888382 0.000007026 0.013750086 0.034722041 -0.000001508 0.012182687 0.027654078 -0.000009331 0.072993926 -0.002779375 0.000032049 -0.003156876 -0.007973309 -0.004007086 -0.003149312 -0.007968359 0.003996448 0.005961769 -0.007347933 0.000000316 -0.005516028 0.007978939 0.000006349 0.007501651 0.006658341 0.000001206 0.084714383 0.022078254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -285.946207147108 -285.946207148073 -0.000000000965 -285.946245653300 -0.000038505227 -285.946243651717 0.000002001583 -285.946245738727 -0.000002087010 -285.946245823294 -0.000000084567 -285.946245827780 -0.000000004486 -285.946245828259 -0.000000000479 -285.946245828265 -0.000000000006 -285.946245828264 0.000000000000 -285.946245828 10 2.844119500934e+02 -1.147290292330e+03 3.352893102280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -14.014562 -9.952397 -9.949481 -9.937523 -9.935115 -9.931167 -9.928099 -0.836291 -0.810313 -0.686647 -0.668619 -0.566310 -0.515286 -0.497427 -0.420794 -0.401777 -0.372709 -0.365355 -0.349318 -0.325895 -0.301091 -0.290291 -0.289252 -0.216805 -0.099797 -0.019179 -0.013778 0.060057 0.090061 0.094841 0.113045 0.113685 0.126808 0.163336 0.165360 0.187429 0.206844 0.236265 0.254599 0.260890 0.276520 0.293724 0.329349 0.343675 0.344192 0.360776 0.361678 0.383879 0.388416 0.398917 0.404236 0.461565 0.461897 0.471257 0.544751 0.560830 0.605372 0.621406 0.634214 0.675135 0.692909 0.806012 0.853348 0.873806 0.909562 0.949950 1.051663 1.071693 1.111581 1.167591 1.267515 1.334774 1.387558 22.282080 22.434955 22.552302 22.613482 22.666441 22.707652 31.487787 22.048242 15.956298 15.948547 15.955767 15.956204 15.956966 15.956557 2.108572 1.587618 1.672455 1.502051 1.603588 1.345632 1.097895 0.919616 1.464821 1.290433 1.348782 1.311498 1.237867 1.977551 1.500302 1.131496 1.327218 1.438954 1.834684 1.512781 1.704794 1.091622 1.144218 1.527469 1.068733 1.102073 1.594388 1.177333 1.590758 1.147175 1.080457 1.168201 1.041628 1.924713 1.309714 1.397922 1.984108 1.184466 1.420172 1.816374 1.541635 1.672139 1.471562 1.896254 1.630349 1.437766 2.354913 2.544112 2.666684 1.893440 1.951192 2.481825 2.049189 2.302423 2.622025 2.964172 4.241113 3.028582 3.121749 3.288485 2.570659 2.694516 2.580420 2.679956 3.943549 2.794877 57.412745 57.402833 57.417675 57.399021 57.380980 57.388001 80.059287 2.844119500934D+02 PT174.500S 2017-07-14T20:55:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C H H H H H -0.011188 -0.573416 0.358186 -0.227987 -0.382950 -0.222779 -0.254673 0.261558 0.261548 0.253602 0.279980 0.258119 0.00000 -9.93117 -9.92810 -0.83629 -0.81031 -0.68665 -0.66862 -0.56631 -0.51529 -0.49743 -0.42079 -0.40178 -0.37271 -0.36535 -0.34932 -0.32589 -0.30109 -0.29029 -0.28925 -0.21680 -0.09980 -0.01918 -0.01378 0.06006 0.09006 0.09484 0.11305 0.11369 0.12681 0.16334 0.16536 0.18743 0.20684 0.23626 0.25460 0.26089 0.27652 0.29372 0.32935 0.34368 0.34419 0.36078 0.36168 0.38388 0.38842 0.39892 0.40424 0.46157 0.46190 0.47126 0.54475 0.56083 0.60537 0.62141 0.63421 0.67513 0.69291 0.80601 0.85335 0.87381 0.90956 0.94995 1.05166 1.07169 1.11158 1.16759 1.26752 1.33477 1.38756 22.28208 22.43496 22.55230 22.61348 22.66644 22.70765 31.48779 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 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 -14.01456 -9.95240 -9.94948 -9.93752 -9.93511 -9.93117 -9.92810 -0.83629 -0.81031 -0.68665 -0.66862 -0.56631 -0.51529 -0.49743 -0.42079 -0.40178 -0.37271 -0.36535 -0.34932 -0.32589 -0.30109 -0.29029 -0.28925 -0.21680 -0.09980 -0.01918 -0.01378 0.06006 0.09006 0.09484 0.11305 0.11369 0.12681 0.16334 0.16536 0.18743 0.20684 0.23626 0.25460 0.26089 0.27652 0.29372 0.32935 0.34368 0.34419 0.36078 0.36168 0.38388 0.38842 0.39892 0.40424 0.46157 0.46190 0.47126 0.54475 0.56083 0.60537 0.62141 0.63421 0.67513 0.69291 0.80601 0.85335 0.87381 0.90956 0.94995 1.05166 1.07169 1.11158 1.16759 1.26752 1.33477 1.38756 22.28208 22.43496 22.55230 22.61348 22.66644 22.70765 31.48779 0.59301 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.10257 0.04759 0.02928 0.00139 -0.02917 0.00732 0.00705 0.00000 -0.02389 0.00542 -0.01127 0.00163 0.00000 0.07645 0.00031 0.00000 0.00000 0.00000 0.00128 0.00000 -0.00001 0.03045 -0.00835 -0.02591 0.01323 -0.00269 0.02892 -0.01784 0.00000 0.01442 -0.01995 0.00000 -0.02093 0.00040 0.00000 0.01034 -0.01231 0.00004 0.00000 0.00335 0.00000 -0.00765 0.03140 -0.00063 0.01345 0.00022 0.00474 0.00332 -0.00520 -0.00565 0.00000 -0.00808 -0.00149 -0.00041 0.03394 0.01166 -0.04496 0.00300 0.00370 0.00872 0.00001 0.01398 0.00216 -0.00633 -0.15105 -0.01520 -0.01280 0.01315 -0.00689 0.01763 0.01000 -0.00536 -1.76103 0.44333 0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.13141 0.06088 0.03748 0.00179 -0.03752 0.00945 0.00912 0.00000 -0.03094 0.00705 -0.01467 0.00214 0.00000 0.09960 0.00039 0.00000 0.00000 0.00000 0.00166 0.00000 -0.00001 0.03926 -0.01038 -0.03405 0.01683 -0.00278 0.03780 -0.02259 0.00000 0.01833 -0.02532 0.00000 -0.02594 0.00397 0.00000 0.01148 -0.01610 0.00005 0.00000 0.00723 0.00001 -0.00874 0.03877 -0.00212 0.01621 0.00026 0.00807 0.00464 -0.00753 -0.00872 0.00000 -0.01234 -0.00233 -0.00028 0.05138 0.01729 -0.06400 0.00350 0.00426 0.01781 0.00002 0.02346 0.00299 -0.01009 -0.24733 -0.02522 0.00834 -0.00852 0.00464 -0.01190 -0.00689 0.00375 1.92971 0.01373 -0.00030 -0.00044 -0.00006 0.00002 0.00015 0.00009 0.38308 -0.17632 -0.10858 -0.00538 0.11048 -0.02796 -0.02721 0.00000 0.09213 -0.02138 0.04505 -0.00659 0.00000 -0.30363 -0.00095 0.00001 0.00000 0.00000 -0.00447 0.00000 0.00002 -0.09577 0.01423 0.09746 -0.03534 -0.01116 -0.10205 0.04359 -0.00001 -0.03502 0.05096 0.00000 0.03992 -0.08960 -0.00001 0.02237 0.04203 -0.00015 -0.00011 -0.08966 -0.00002 -0.01071 -0.03502 0.04057 0.00797 0.00015 -0.07347 -0.01552 0.03418 0.05987 0.00000 0.07884 0.01718 -0.00529 -0.33748 -0.10254 0.30971 0.00338 0.00943 -0.26190 -0.00017 -0.22797 -0.01204 0.08741 2.32316 0.24868 0.01502 -0.02295 0.00668 -0.01841 -0.00829 0.00318 -0.50583 -0.01257 0.00006 0.00093 -0.00026 -0.00037 -0.00086 -0.00057 0.22664 -0.09075 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-0.00032 -2.87490 -2.25810 1.42756 -1.11781 2.81603 -0.07845 -0.03994 0.02003 0.05499 0.01075 -0.08025 0.04711 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.16044 0.82963 0.95192 0.77317 1.06063 0.80791 0.83208 0.16499 0.21917 0.23670 1.17426 0.81420 0.73103 0.67738 0.85703 0.90569 0.92918 0.09253 0.13346 0.24270 1.17433 0.81420 0.75230 0.36999 0.87161 0.91044 0.82702 -0.08890 -0.18234 0.21039 1.17449 0.81421 0.76121 0.50882 0.90433 0.91997 0.73892 0.11081 0.05500 0.22963 1.17449 0.81406 0.76216 0.56885 0.89624 0.94825 0.73251 0.07369 0.15808 0.22767 1.17446 0.81422 0.76296 0.48577 0.90812 0.92546 0.76102 0.09238 0.04601 0.24724 1.17459 0.81374 0.78686 0.31354 0.95478 0.78530 0.79385 0.13707 0.26857 0.21307 0.49847 0.24247 0.49847 0.24247 0.51135 0.24188 0.51166 0.21785 0.51257 0.23732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C H H H H H -0.036637 -0.557458 0.340984 -0.217371 -0.356002 -0.217638 -0.241369 0.259061 0.259058 0.246772 0.270492 0.250107 0.00000 1.83544893e+00 -1.50698678e-01 -9.22246690e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6652 -0.3830 -0.0002 4.6809 -50.8397 -34.2836 -42.2206 -0.7388 0.0011 -0.0001 -8.3918 8.1644 0.2274 -0.7388 0.0011 -0.0001 53.2489 4.8284 0.0040 2.8170 2.7700 -0.0033 -5.7025 -2.2047 0.0005 -0.0006 -872.3834 -193.3214 -51.5965 -9.3556 0.0357 -3.9289 0.0033 0.0260 0.0035 -148.6119 -143.5346 -43.0189 0.0005 0.0078 -2.4671 0 -285.9462458 8.268E-9 4.697E-4 -6.2390705,6.0700238,0.1690466,-0.5492698,0.00085,-0.0000751 C01 [X(C6H5N1)] 1.8354489 -0.1506987 -0.0000922 @ 0.001727282 0.000134167 -0.000001649 0.000379742 0.000404063 0.000001460 -0.000514717 0.000649540 0.000001140 -0.000046524 -0.000058162 -0.000000919 0.000756332 -0.000398470 0.000001989 -0.000246544 -0.000000193 0.000001444 -0.001634752 -0.000427850 0.000001384 -0.000058677 -0.000032733 0.000148464 -0.000060929 -0.000032574 -0.000149455 -0.000166408 0.000254010 -0.000001089 -0.000006887 -0.000318190 -0.000001763 -0.000127918 -0.000173608 -0.000001008 86.07090000000001 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000141366 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21094.inp" -scrdir="/scratch/" chk=000141366-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 000141366 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 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 (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| 0.001730 0.000472 0.007361 0.002013 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.184582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 241.6428002490 80 188 80 24 24 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 3.688661 0.000000 2.622429 1.523469 0.000000 4.938603 1.513207 2.379373 0.000000 3.638642 2.367184 1.385591 2.321202 0.000000 4.903272 2.361790 2.327369 1.377390 1.468370 0.000000 1.200367 2.602034 1.422219 3.759311 2.514055 3.713810 0.000000 3.869211 1.108771 2.189875 2.186742 3.133440 3.130043 2.942992 0.000000 3.869156 1.108774 2.189870 2.186708 3.133411 3.130002 2.942965 1.775018 0.000000 5.929508 2.304485 3.435596 1.092631 3.383598 2.213844 4.775164 2.713696 2.713643 0.000000 3.811318 3.427092 2.206864 3.366189 1.092869 2.281716 2.887654 4.140454 4.140404 4.393170 0.000000 5.875903 3.423667 3.367604 2.208666 2.270870 1.092404 4.708554 4.140309 4.140249 2.683386 2.715744 0.000000 C6H5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:6,4,5,2,7,3,1/CRV:1.3,2.3,3.3,5.2,6.3,7.1/rA:12N1CC3C3C3C3C2HHHHH/rB:;s2;s2;s3;s4s5;s1s3;s2;s2;s4;s5;s6;/rC:;;;;;;;;;;;; 8.1533906 1.8534806 1.5246441 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= 1378 NPrTT= 7183 LenC2= 1350 LenP2D= 5330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 2.01D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -285.857534711998 -285.863761724817 -0.006227012819 -285.906573847160 -0.042812122343 -285.775712887429 0.130860959731 -285.936725824415 -0.161012936986 -285.945946563577 -0.009220739162 -285.946196425294 -0.000249861717 -285.946202514768 -0.000006089474 -285.946209571036 -0.000007056268 -285.946248900360 -0.000039329324 -285.946248913643 -0.000000013283 -285.946248926694 -0.000000013051 -285.946248945386 -0.000000018692 -285.946248951884 -0.000000006498 -285.946248952130 -0.000000000246 -285.946248952152 -0.000000000022 -285.946248952153 -0.000000000001 -285.946248952 17 2.844119438259e+02 -1.147290323513e+03 3.352893304858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 402653184 MDV= 397363899 LenX= 397363899 LenY= 397357058 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6170201. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.45D-15 2.56D-09 XBig12= 3.57D+02 1.62D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.45D-15 2.56D-09 XBig12= 2.09D+02 5.13D+00. 36 vectors produced by pass 2 Test12= 3.45D-15 2.56D-09 XBig12= 1.23D+00 2.94D-01. 36 vectors produced by pass 3 Test12= 3.45D-15 2.56D-09 XBig12= 5.21D-04 4.59D-03. 24 vectors produced by pass 4 Test12= 3.45D-15 2.56D-09 XBig12= 1.66D-07 1.10D-04. 5 vectors produced by pass 5 Test12= 3.45D-15 2.56D-09 XBig12= 1.08D-11 5.93D-07. 1 vectors produced by pass 6 Test12= 3.45D-15 2.56D-09 XBig12= 6.65D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.83D-15 Solved reduced A of dimension 174 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.269 2.227 64.083 -0.005 -0.001 31.368 248.270 12.913 128.484 -0.016 -0.004 46.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149.600S 2017-07-14T20:56:17.000+02:00 -14.01456 -9.95240 -9.94948 -9.93752 -9.93511 -9.93117 -9.92810 -0.83629 -0.81031 -0.68665 -0.66862 -0.56631 -0.51529 -0.49743 -0.42079 -0.40178 -0.37271 -0.36535 -0.34932 -0.32589 -0.30109 -0.29029 -0.28925 -0.21680 -0.09980 -0.01918 -0.01378 0.06006 0.09006 0.09484 0.11305 0.11369 0.12681 0.16334 0.16536 0.18743 0.20684 0.23627 0.25460 0.26089 0.27652 0.29373 0.32935 0.34367 0.34419 0.36078 0.36168 0.38388 0.38842 0.39892 0.40424 0.46157 0.46190 0.47126 0.54475 0.56083 0.60537 0.62141 0.63421 0.67513 0.69291 0.80601 0.85335 0.87381 0.90956 0.94995 1.05166 1.07170 1.11158 1.16759 1.26752 1.33477 1.38756 22.28208 22.43496 22.55230 22.61348 22.66644 22.70765 31.48779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C H H H H H -0.036639 -0.557449 0.340980 -0.217369 -0.356013 -0.217635 -0.241369 0.259061 0.259058 0.246771 0.270498 0.250105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.036639 -0.039329 0.340980 0.029402 -0.085515 0.032470 -0.241369 0.00000 1.83276079e+00 -1.80386796e-01 -9.22611049e-05 1.05268846e+02 2.22726562e+00 6.40832887e+01 -5.13441599e-03 -1.29719619e-03 3.13681684e+01 -0.0007 -0.0003 0.0006 13.0107 13.7515 18.7770 162.4047 171.8186 345.6315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 162.4007 171.8153 345.6300 497.5016 527.1152 535.9941 550.4862 706.2030 809.9787 873.3227 896.1246 905.9837 953.1459 967.9542 1022.5153 1094.0685 1103.0639 1177.5563 1239.9584 1280.5049 1353.7378 1389.5784 1503.4439 1578.3410 2154.8856 2989.2510 3035.9900 3172.7662 3186.2572 3207.5420 5.0095 5.8088 1.7492 3.7932 7.8139 3.0604 7.5557 1.2210 5.9420 3.9836 2.1973 1.3284 1.3547 1.8203 1.7296 1.1286 1.1811 2.5832 1.4722 3.4938 2.0731 1.1268 6.1877 5.5718 12.6039 1.0616 1.0971 1.0882 1.0966 1.1084 0.0778 0.1010 0.1231 0.5531 1.2792 0.5180 1.3490 0.3588 2.2969 1.7901 1.0396 0.6424 0.7251 1.0049 1.0654 0.7960 0.8467 2.1104 1.3336 3.3753 2.2384 1.2820 8.2405 8.1780 34.4830 5.5891 5.9582 6.4544 6.5594 6.7188 1.8983 3.2404 11.0313 4.5903 2.7060 6.6100 0.1354 71.5370 9.3613 3.0703 6.9593 22.6590 0.0100 18.8168 17.4640 0.6073 0.7521 9.3911 0.0288 6.8174 5.3662 40.6080 13.7605 0.0345 64.7375 1.0720 3.5804 4.1364 6.0541 8.2873 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 -0.16 0.00 0.00 -0.31 0.00 0.00 0.22 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 0.00 -0.11 0.24 0.07 -0.27 -0.24 -0.07 -0.27 0.00 0.00 0.44 0.00 0.00 -0.21 0.00 0.00 0.37 -0.03 0.42 0.00 0.19 -0.13 0.00 0.00 -0.26 0.00 0.11 0.10 0.00 -0.17 -0.14 0.00 -0.11 0.09 0.00 -0.01 -0.14 0.00 0.30 -0.16 0.00 0.30 -0.16 0.00 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