Gaussian 09 GINC-KIMIK2027 CBGUSER 000145972 EM64L-G09RevD.01 21-Jul-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 134.0691 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13533.inp" -scrdir="/scratch/" chk=000145972.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 000145972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 5 6 7 15 8 10 16 17 6 7 11 8 12 9 13 10 10 14 1.4342 1.4372 1.4272 0.9726 1.2257 1.3653 1.0123 1.0123 1.4969 1.4904 1.0806 1.4767 1.0838 1.501 1.0967 1.4962 1.344 1.0891 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 10 10 16 1 1 6 6 7 1 1 5 5 8 2 2 2 5 5 9 3 3 6 7 7 10 4 4 8 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 15 16 17 17 7 11 7 11 11 8 12 8 12 12 5 9 13 9 13 13 6 10 10 10 14 14 8 9 9 107.5279 119.9929 119.9316 120.0755 115.7845 117.5845 118.7786 120.1325 114.4412 113.1663 117.362 121.0832 117.186 116.4177 109.3175 109.1226 106.9273 115.7204 108.3234 107.063 119.822 122.0746 118.1034 126.3639 115.3792 118.2525 115.8223 124.3816 119.7941 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 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 D37 D38 D39 D40 15 15 15 16 16 17 17 7 7 11 11 1 1 1 6 6 6 11 11 11 1 1 5 5 12 12 2 2 5 5 13 13 3 3 6 6 7 7 14 14 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 10 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 9 13 8 9 8 9 8 12 8 12 2 9 13 2 9 13 2 9 13 3 10 3 10 3 10 10 14 10 14 10 14 4 9 4 9 4 8 4 8 -59.4581 173.0777 57.6008 -179.7151 -0.2325 0.1888 179.6714 4.5441 -148.7915 154.3859 1.0503 -59.4829 64.1703 -175.6566 -126.3217 -2.6685 117.5046 82.1855 -154.1613 -33.9882 109.6083 -70.4471 175.6536 -4.4018 -30.8167 149.1279 124.6763 -56.1074 0.9212 -179.8624 -119.9341 59.2823 1.9719 -177.5361 -177.9714 2.5206 179.6964 -0.8403 0.5001 179.9635 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2678 LenP2D= 9986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.15D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00779 0.01304 0.01442 0.01787 0.02032 0.02128 0.02132 0.02510 0.02785 0.03463 0.04747 0.05931 0.07977 0.13252 0.13928 0.14987 0.15905 0.15984 0.16039 0.16686 0.17178 0.18023 0.21515 0.24156 0.24966 0.25311 0.26614 0.28277 0.30595 0.31042 0.32397 0.33467 0.34095 0.34911 0.35347 0.35737 0.36438 0.42594 0.45620 0.45673 0.52168 0.53275 0.56740 0.89986 RFO step: Lambda=-1.20598452D-07. 1 2 0.00065215 0.00000043 0.00000116 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 D37 D38 D39 D40 2.83042 2.87749 2.79897 1.87511 2.39886 2.61807 1.91776 1.92658 2.84233 2.88209 2.07770 2.83957 2.07049 2.84486 2.11263 2.82694 2.60679 2.07193 1.90395 2.13009 2.05399 2.09902 2.05402 1.97690 2.08740 2.06335 2.01807 1.98636 2.00700 2.08231 2.11366 2.01263 1.95694 1.85966 1.89068 1.99340 1.85137 1.90987 2.11079 2.11570 2.05617 2.16980 2.00307 2.10971 1.97846 2.19576 2.10870 -1.05114 3.03922 0.98595 -3.12488 0.04148 0.03059 -3.08623 0.09361 -2.62380 2.71837 0.00096 -1.22012 0.89752 3.00249 -2.45210 -0.33446 1.77051 1.19345 -2.97210 -0.86712 2.12902 -0.97792 -2.98614 0.19011 -0.24500 2.93124 2.49322 -0.68579 0.32268 -2.85634 -1.74941 1.35476 -0.16315 2.95505 2.94369 -0.22129 3.06882 -0.04629 -0.03318 3.13489 0.00010 0.00009 -0.00005 -0.00004 0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00016 -0.00010 -0.00001 0.00009 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00009 0.00002 0.00000 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00005 0.00003 -0.00005 0.00006 0.00001 -0.00003 0.00014 -0.00011 0.00006 -0.00005 0.00007 -0.00015 -0.00017 0.00026 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00045 -0.00027 -0.00058 -0.00088 -0.00093 -0.00024 -0.00030 -0.00011 -0.00006 -0.00007 -0.00002 0.00001 -0.00012 0.00000 -0.00007 -0.00020 -0.00008 -0.00014 -0.00027 -0.00015 -0.00022 0.00011 -0.00019 0.00014 -0.00018 0.00015 0.00053 0.00049 0.00059 0.00055 0.00072 0.00068 0.00051 0.00056 0.00017 0.00023 -0.00057 -0.00063 -0.00052 -0.00059 0.00014 0.00009 -0.00014 -0.00006 -0.00001 -0.00009 0.00000 -0.00003 -0.00007 0.00002 -0.00005 -0.00008 -0.00003 -0.00001 -0.00004 -0.00011 -0.00006 0.00002 0.00019 -0.00011 0.00007 0.00003 -0.00024 0.00006 -0.00007 -0.00001 0.00014 -0.00007 0.00000 0.00005 -0.00009 0.00004 -0.00012 0.00027 -0.00005 0.00003 0.00012 -0.00026 -0.00007 -0.00005 0.00012 0.00004 0.00002 -0.00006 0.00008 0.00000 -0.00006 -0.00078 -0.00093 -0.00074 -0.00103 -0.00195 -0.00039 -0.00130 -0.00017 -0.00020 -0.00001 -0.00003 -0.00016 0.00012 -0.00010 -0.00006 0.00022 0.00000 -0.00018 0.00010 -0.00012 -0.00015 -0.00033 -0.00011 -0.00028 -0.00011 -0.00029 0.00032 0.00038 0.00026 0.00032 0.00027 0.00033 -0.00029 0.00057 -0.00012 0.00075 0.00023 -0.00075 0.00017 -0.00081 0.00022 0.00025 -0.00024 -0.00007 0.00008 -0.00007 -0.00001 -0.00003 -0.00010 0.00005 -0.00004 -0.00013 -0.00002 0.00002 -0.00006 -0.00020 -0.00004 0.00002 0.00023 -0.00009 0.00001 0.00007 -0.00026 0.00003 -0.00002 0.00002 0.00009 0.00000 0.00000 0.00002 0.00004 -0.00007 -0.00006 0.00021 0.00002 -0.00012 -0.00005 0.00000 -0.00012 -0.00004 0.00015 0.00005 0.00000 -0.00005 0.00011 0.00000 -0.00009 -0.00123 -0.00119 -0.00132 -0.00191 -0.00288 -0.00063 -0.00160 -0.00028 -0.00026 -0.00007 -0.00005 -0.00015 0.00000 -0.00010 -0.00013 0.00002 -0.00008 -0.00032 -0.00017 -0.00027 -0.00037 -0.00021 -0.00030 -0.00014 -0.00029 -0.00014 0.00086 0.00087 0.00086 0.00087 0.00099 0.00100 0.00021 0.00113 0.00006 0.00097 -0.00035 -0.00139 -0.00036 -0.00140 2.83064 2.87774 2.79873 1.87504 2.39894 2.61801 1.91776 1.92655 2.84223 2.88213 2.07767 2.83944 2.07047 2.84488 2.11258 2.82674 2.60675 2.07195 1.90418 2.12999 2.05400 2.09909 2.05376 1.97693 2.08739 2.06336 2.01816 1.98635 2.00701 2.08233 2.11370 2.01257 1.95688 1.85987 1.89070 1.99328 1.85132 1.90987 2.11067 2.11566 2.05632 2.16985 2.00307 2.10966 1.97857 2.19576 2.10861 -1.05237 3.03803 0.98463 -3.12679 0.03860 0.02997 -3.08783 0.09333 -2.62406 2.71830 0.00091 -1.22027 0.89752 3.00239 -2.45223 -0.33444 1.77043 1.19314 -2.97227 -0.86739 2.12865 -0.97814 -2.98644 0.18996 -0.24530 2.93110 2.49408 -0.68493 0.32353 -2.85547 -1.74842 1.35576 -0.16294 2.95618 2.94374 -0.22032 3.06848 -0.04768 -0.03353 3.13350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000026 0.003795 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014568e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 5 6 7 15 8 10 16 17 6 7 11 8 12 9 13 10 10 14 1.4978 1.5227 1.4812 0.9923 1.2694 1.3854 1.0148 1.0195 1.5041 1.5251 1.0995 1.5026 1.0957 1.5054 1.118 1.496 1.3795 1.0964 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 7 10 10 16 1 1 6 6 7 1 1 5 5 8 2 2 2 5 5 9 3 3 6 7 7 10 4 4 8 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 15 16 17 17 7 11 7 11 11 8 12 8 12 12 5 9 13 9 13 13 6 10 10 10 14 14 8 9 9 109.0884 122.045 117.6852 120.265 117.6867 113.2683 119.5994 118.2211 115.6268 113.8099 114.9929 119.3076 121.1037 115.3154 112.1245 106.5504 108.3283 114.2132 106.0758 109.4277 120.9391 121.2206 117.8097 124.3203 114.7673 120.8774 113.3576 125.8077 120.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 15 15 15 16 16 17 17 7 7 11 11 1 1 1 6 6 6 11 11 11 1 1 5 5 12 12 2 2 5 5 13 13 3 3 6 6 7 7 14 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 7 10 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 9 13 8 9 8 9 8 12 8 12 2 9 13 2 9 13 2 9 13 3 10 3 10 3 10 10 14 10 14 10 14 4 9 4 9 4 8 4 -60.2257 174.1346 56.4905 -179.0424 2.3767 1.7528 -176.8281 5.3636 -150.3328 155.7512 0.0548 -69.9075 51.424 172.0302 -140.4948 -19.1632 101.443 68.3798 -170.2887 -49.6824 121.9837 -56.0309 -171.0931 10.8923 -14.0376 167.9478 142.8511 -39.2931 18.4881 -163.6561 -100.2338 77.622 -9.3478 169.3121 168.6609 -12.6792 175.8306 -2.6523 -1.9009 -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|-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 0 0 134.0691 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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 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13265 0.85895 0.97710 0.95219 1.03765 1.29458 1.02146 0.26083 0.41987 0.27380 1.13233 0.85946 0.94743 0.90733 0.99981 1.27863 1.17743 0.20945 0.49248 0.40332 1.13248 0.85917 0.97513 0.85779 1.12237 1.30520 0.96082 0.24375 0.40544 0.34245 1.15898 0.83143 0.81135 0.74491 0.98324 0.97715 1.21505 0.21090 0.19292 0.54624 1.17428 0.81405 0.76651 0.50047 0.91489 0.91439 0.79267 0.11854 0.04991 0.07046 1.17427 0.81397 0.76560 0.55643 0.85301 0.96582 0.81336 -0.03137 0.19763 0.08854 1.17432 0.81407 0.74745 0.54812 0.84942 0.89696 0.86115 0.13359 0.02841 0.10537 1.17452 0.81375 0.80130 0.27746 0.87957 0.92894 0.70620 0.04705 0.08534 0.15687 1.17425 0.81412 0.74115 0.52275 0.89776 0.92475 0.82421 0.05100 0.12277 0.24624 1.17436 0.81402 0.76799 0.29593 0.90625 0.88899 0.80186 -0.08248 -0.03561 0.19818 0.52402 0.23133 0.51810 0.22327 0.52146 0.28618 0.51614 0.26082 0.50016 0.15697 0.49586 0.19642 0.48722 0.17678 -1.2407 -1.8691 3.4928 4.1512 -51.9351 -53.9859 -60.5715 -9.5184 -6.2550 2.9281 3.5624 1.5116 -5.0740 -9.5184 -6.2550 2.9281 -25.8329 -11.9968 -1.0863 14.4601 -13.0948 6.1290 2.3660 6.2192 6.2179 3.8610 -757.3894 -496.8527 -122.3276 -64.3242 -12.6756 -33.5429 12.5510 4.2690 -5.0264 -251.4456 -177.4141 -120.2559 2.8638 -12.2646 6.9993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.180192 0.000000 3.522210 5.523140 0.000000 4.295102 4.787494 2.716386 0.000000 1.497792 2.494270 3.753444 4.325275 0.000000 1.522701 3.787836 2.414688 3.773728 1.504097 0.000000 2.586927 1.481150 4.250764 3.850868 1.525135 2.618102 0.000000 2.534547 4.255689 1.269422 2.408456 2.594775 1.502635 2.995530 0.000000 3.070871 2.393843 3.645934 2.461416 2.544740 2.920494 1.505435 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1.1966691 0.8425014 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2678 LenP2D= 9931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.15D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -512.362952541056 -512.423775523112 -0.060822982056 -512.511726131873 -0.087950608761 -512.251223382768 0.260502749105 -512.518487942786 -0.267264560018 -512.543812458422 -0.025324515636 -512.544326466442 -0.000514008020 -512.544355767544 -0.000029301103 -512.544358455180 -0.000002687636 -512.544372009748 -0.000013554568 -512.544371241015 0.000000768733 -512.544372230736 -0.000000989721 -512.544372251874 -0.000000021138 -512.544372306520 -0.000000054646 -512.544372308935 -0.000000002414 -512.544372308982 -0.000000000047 -512.544372309001 -0.000000000019 -512.544372308994 0.000000000007 -512.544372309 18 5.111488880715e+02 -2.274788264681e+03 7.141682997724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22509358. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88111161e-01 -7.35359781e-01 1.37418536e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.020812328 0.023182830 -0.054780673 -0.009490570 -0.019455594 -0.028088762 0.057049034 0.020900794 -0.008314895 0.012168574 -0.007717239 -0.001444912 0.009175994 -0.013406316 0.024004934 0.004150871 0.004573069 0.029899500 0.014543855 -0.010907050 0.013398332 -0.030807656 -0.028237265 0.009764870 -0.028136207 -0.011773309 0.003996463 0.011229527 0.021994663 -0.003055176 -0.007796110 0.011441150 0.003816476 0.006025171 0.009726624 -0.000451552 -0.001165718 -0.000486030 0.014825499 -0.004701389 -0.005780875 -0.001434574 -0.017832083 0.005497481 0.000029295 0.002376560 -0.002784260 -0.001429969 0.004022474 0.003231327 -0.000734857 0.057049034 0.017654666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -512.563227490534 -512.563252791563 -0.000025301029 -512.563249055295 0.000003736268 -512.563253509890 -0.000004454595 -512.563266682170 -0.000013172280 -512.563266181240 0.000000500930 -512.563266811314 -0.000000630074 -512.563266874442 -0.000000063128 -512.563266880273 -0.000000005830 -512.563266880509 -0.000000000237 -512.563266880540 -0.000000000031 -512.563266880544 -0.000000000003 -512.563266881 12 5.102909864828e+02 -2.251794379152e+03 7.032649388578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507887. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 V V V V -18.795210 -18.774357 -18.772667 -14.011529 -10.004484 -9.980857 -9.978012 -9.976302 -9.964230 -9.913813 -0.989183 -0.965034 -0.938051 -0.844402 -0.736901 -0.669566 -0.651394 -0.585837 -0.561423 -0.502641 -0.488087 -0.466668 -0.457632 -0.433102 -0.421578 -0.396418 -0.383591 -0.367425 -0.354248 -0.342827 -0.314410 -0.300630 -0.281632 -0.247477 -0.231484 -0.218867 -0.186600 -0.111762 -0.001517 0.007841 0.047384 0.062199 0.078655 0.090162 0.103517 0.114029 0.134445 0.144195 0.152427 0.165804 0.181848 0.192551 0.225515 0.257168 0.263766 0.281515 0.295233 0.302472 0.313309 0.321690 0.340540 0.349229 0.362262 0.366709 0.378596 0.388434 0.401104 0.420662 0.440888 0.459353 0.476946 0.503632 0.509881 0.515194 0.558613 0.569735 0.597792 0.644489 0.661677 0.715882 0.726026 0.756872 0.777883 0.806943 0.826689 0.849199 0.863117 0.891470 0.928955 0.938237 0.950339 0.979762 1.007846 1.031412 1.073949 1.101716 1.167292 1.185844 1.274254 1.376540 1.427559 1.595929 1.680163 1.699867 22.275186 22.496240 22.539370 22.578409 22.609850 22.699047 31.488478 41.469188 41.480574 41.537098 29.117972 29.117217 29.118615 22.046831 15.955065 15.960008 15.956512 15.955422 15.956453 15.954892 2.274602 2.610023 2.538666 1.944614 1.741937 1.800009 1.946232 1.496423 1.679485 1.408360 1.505178 1.563899 1.577277 1.449364 1.561790 1.579101 1.604922 2.005970 1.587755 1.933169 1.828519 1.759646 2.081197 2.294993 2.277636 2.381946 1.573795 2.042135 1.975596 2.021302 1.738389 1.465004 2.040499 1.495895 1.502411 1.684938 1.508154 1.508284 1.585189 1.828792 1.920662 1.434197 1.676718 2.060770 1.387206 1.624212 1.675636 1.791930 1.641289 1.706040 1.917120 2.121954 1.763678 2.051413 1.733692 2.047537 1.955953 2.072456 2.141909 1.794164 1.852118 2.208931 2.067770 2.319595 2.416972 2.564478 2.019870 2.488944 2.472607 2.217675 2.683220 2.548799 2.652337 2.720127 2.674212 2.875899 2.711901 3.085180 2.864111 3.022962 2.836608 2.906848 3.050506 2.942682 2.724368 2.803050 2.662531 2.735449 2.706388 3.149863 3.538454 5.045075 4.999010 4.946804 57.422941 57.410237 57.408973 57.384066 57.385027 57.386525 80.070997 105.849852 105.850123 105.842312 5.102909864828D+02 PT600.300S 2017-07-21T08:55:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C H H H H H H H -0.229066 -0.407681 -0.204607 -0.672175 -0.116164 -0.197258 -0.158862 0.129012 -0.318999 0.270519 0.244657 0.258626 0.192362 0.223043 0.342867 0.307727 0.336001 0.00000 -9.98086 -9.97801 -9.97630 -9.96423 -9.91381 -0.98918 -0.96503 -0.93805 -0.84440 -0.73690 -0.66957 -0.65139 -0.58584 -0.56142 -0.50264 -0.48809 -0.46667 -0.45763 -0.43310 -0.42158 -0.39642 -0.38359 -0.36743 -0.35425 -0.34283 -0.31441 -0.30063 -0.28163 -0.24748 -0.23148 -0.21887 -0.18660 -0.11176 -0.00152 0.00784 0.04738 0.06220 0.07866 0.09016 0.10352 0.11403 0.13444 0.14419 0.15243 0.16580 0.18185 0.19255 0.22552 0.25717 0.26377 0.28151 0.29523 0.30247 0.31331 0.32169 0.34054 0.34923 0.36226 0.36671 0.37860 0.38843 0.40110 0.42066 0.44089 0.45935 0.47695 0.50363 0.50988 0.51519 0.55861 0.56974 0.59779 0.64449 0.66168 0.71588 0.72603 0.75687 0.77788 0.80694 0.82669 0.84920 0.86312 0.89147 0.92896 0.93824 0.95034 0.97976 1.00785 1.03141 1.07395 1.10172 1.16729 1.18584 1.27425 1.37654 1.42756 1.59593 1.68016 1.69987 22.27519 22.49624 22.53937 22.57841 22.60985 22.69905 31.48848 41.46919 41.48057 41.53710 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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|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|V|V|V|V -18.79521 -18.77436 -18.77267 -14.01153 -10.00448 -9.98086 -9.97801 -9.97630 -9.96423 -9.91381 -0.98918 -0.96503 -0.93805 -0.84440 -0.73690 -0.66957 -0.65139 -0.58584 -0.56142 -0.50264 -0.48809 -0.46667 -0.45763 -0.43310 -0.42158 -0.39642 -0.38359 -0.36743 -0.35425 -0.34283 -0.31441 -0.30063 -0.28163 -0.24748 -0.23148 -0.21887 -0.18660 -0.11176 -0.00152 0.00784 0.04738 0.06220 0.07866 0.09016 0.10352 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-0.12468 0.44467 0.06409 -0.21443 0.67708 0.90878 0.70430 -0.31760 -1.51531 -0.44118 -1.00184 0.45781 0.19019 -0.70519 -1.12418 -0.30973 -1.47071 0.52554 -0.69580 -0.02079 -0.56439 -0.10302 -0.17824 -0.03486 -0.46889 0.59651 0.09245 0.27114 0.21420 -0.04957 -0.03111 -0.04495 -0.03014 0.00475 -0.00295 -0.02426 -0.00442 0.00474 0.03756 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 15 H 1S 2S 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13280 0.85884 0.98528 0.96784 1.04044 1.30049 0.94758 0.29523 0.44977 0.28493 1.13241 0.85940 0.95003 0.92625 0.96332 1.24520 1.21167 0.21069 0.49293 0.44427 1.13256 0.85912 0.97731 0.87637 1.09229 1.30341 0.96027 0.24963 0.42810 0.35791 1.15901 0.83143 0.81054 0.75763 0.97026 0.98755 1.20255 0.21405 0.21512 0.53587 1.17442 0.81405 0.76516 0.53269 0.90433 0.91371 0.74969 0.11146 0.06326 0.07470 1.17441 0.81398 0.76220 0.60069 0.85985 0.95991 0.75938 -0.03032 0.18942 0.09894 1.17443 0.81409 0.74572 0.57154 0.80573 0.87112 0.88227 0.10450 0.02835 0.13110 1.17459 0.81381 0.79708 0.32434 0.86864 0.91595 0.69484 0.02381 0.07475 0.17805 1.17430 0.81418 0.74278 0.54116 0.88351 0.91893 0.81532 0.04065 0.13733 0.24017 1.17441 0.81409 0.76522 0.33102 0.89364 0.87722 0.80012 -0.10095 -0.03429 0.19143 0.51511 0.24837 0.51039 0.22886 0.50958 0.29213 0.50950 0.25078 0.48958 0.16819 0.49374 0.19702 0.48284 0.17669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C H H H H H H H -0.263192 -0.436173 -0.236954 -0.684016 -0.103472 -0.188462 -0.128865 0.134126 -0.308315 0.288113 0.236516 0.260747 0.198291 0.239725 0.342223 0.309242 0.340468 0.00000 -6.07679487e-01 -6.15100733e-01 1.11600910e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5446 -1.5634 2.8366 3.5884 -52.9857 -53.8302 -61.0407 -9.9816 -8.6892 3.1975 2.9665 2.1220 -5.0885 -9.9816 -8.6892 3.1975 -32.0282 -3.1084 -6.4262 14.9428 -10.2906 -0.4105 1.0082 4.5726 -0.9503 1.9047 -804.6175 -498.4198 -130.1469 -80.0314 -53.1326 -48.3606 14.7049 -10.3992 -13.1499 -262.3082 -190.2137 -122.9056 -5.5182 -23.6827 2.1376 0 -512.5632669 7.862E-9 5.024E-5 2.2055343,1.5776699,-3.7832042,-7.4210589,-6.4602125,2.3772721 C01 [X(C6H7N1O3)] -0.6076795 -0.6151007 1.1160091 @ -0.000008474 -0.000006631 -0.000181847 -0.000008515 0.000075935 0.000056558 0.000007994 0.000022886 -0.000013064 -0.000006162 0.000048736 -0.000021553 -0.000074222 -0.000015051 0.000140634 0.000087558 -0.000018525 0.000069662 0.000000721 -0.000052823 -0.000040501 -0.000120759 -0.000028585 -0.000026823 0.000031939 0.000072702 -0.000001942 0.000067526 -0.000024298 0.000061026 0.000013935 -0.000008627 -0.000022064 -0.000019101 -0.000005164 -0.000016911 0.000004272 -0.000003127 -0.000025479 0.000012263 -0.000006136 -0.000007025 0.000029163 -0.000051555 -0.000004974 -0.000002719 -0.000001525 0.000049070 -0.000015420 0.000001788 -0.000014767 134.0691 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145972 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14039.inp" -scrdir="/scratch/" chk=000145972-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000183 0.000057 0.009762 0.002478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.913252e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.6751545202 114 268 114 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.180192 0.000000 3.522210 5.523140 0.000000 4.295103 4.787494 2.716386 0.000000 1.497793 2.494269 3.753444 4.325275 0.000000 1.522702 3.787836 2.414688 3.773729 1.504097 0.000000 2.586927 1.481151 4.250764 3.850868 1.525135 2.618101 0.000000 2.534547 4.255689 1.269423 2.408456 2.594775 1.502635 2.995529 0.000000 3.070871 2.393842 3.645934 2.461417 2.544740 2.920494 1.505435 2.501052 0.000000 3.091502 3.634556 2.412040 1.385426 2.947454 2.567725 2.551659 1.495952 1.379453 0.000000 2.180208 2.899816 4.603195 5.395184 1.099474 2.243914 2.232795 3.547580 3.522129 4.014316 0.000000 2.220104 4.729517 2.637864 4.610627 2.272756 1.095656 3.573836 2.205982 3.981709 3.524043 2.590195 0.000000 3.484133 2.117791 4.700512 4.367675 2.126063 3.172694 1.117956 3.537306 2.153080 3.144139 2.468979 3.956782 0.000000 4.012078 2.552515 4.558008 2.758960 3.506151 4.011830 2.202598 3.505725 1.096418 2.158104 4.401962 5.077407 2.666920 0.000000 3.504290 0.992269 6.141599 5.684391 2.687794 4.148023 2.034616 4.878346 3.262948 4.458162 2.696271 4.946923 2.358022 3.485301 0.000000 5.012870 4.969142 3.728053 1.014837 4.982422 4.643549 4.240911 3.365067 2.743465 2.107436 6.047752 5.544717 4.718594 2.623078 5.918510 0.000000 4.658503 5.649524 2.294156 1.019503 4.834072 3.982243 4.616233 2.497173 3.345421 2.066706 5.879992 4.635943 5.113791 3.761945 6.508486 1.764140 0.000000 C6H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,10,7,8,5,6,4,2,3,1/CRV:1.3,2.3,4.3,9.1/rA:17OOO1NCCCC3C3C3HHHHHHH/rB:;;;s1;s1s5;s2s5;s3s6;s7;s4s8s9;s5;s6;s7;s9;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;; 2.1523315 1.1966691 0.8425014 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= 2775 NPrTT= 14427 LenC2= 2678 LenP2D= 9931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.15D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -512.386837882784 -512.441518768291 -0.054680885507 -512.515461797232 -0.073943028941 -512.055758335435 0.459703461798 -512.511608190059 -0.455849854624 -512.561775825725 -0.050167635666 -512.562508432198 -0.000732606473 -512.563226701304 -0.000718269106 -512.563257689793 -0.000030988489 -512.563263592494 -0.000005902701 -512.563269454965 -0.000005862471 -512.563269534921 -0.000000079956 -512.563269502434 0.000000032487 -512.563269570586 -0.000000068151 -512.563269586508 -0.000000015923 -512.563269587144 -0.000000000636 -512.563269587173 -0.000000000029 -512.563269587171 0.000000000002 -512.563269587 18 5.102909376078e+02 -2.251794195163e+03 7.032648334479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22508075. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22501747. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 4.41D+02 1.57D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.87D+02 2.68D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 8.31D-01 1.44D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 5.49D-04 2.50D-03. 40 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 9.59D-08 3.27D-05. 5 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 8.51D-12 4.56D-07. 1 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.99D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.15D-15 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.666 -5.779 78.892 4.279 2.703 48.139 275.666 -54.988 143.455 6.404 1.101 88.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.900S 2017-07-21T08:57:39.000+02:00 -18.79521 -18.77436 -18.77267 -14.01153 -10.00449 -9.98086 -9.97802 -9.97630 -9.96423 -9.91382 -0.98918 -0.96503 -0.93805 -0.84440 -0.73690 -0.66957 -0.65140 -0.58584 -0.56142 -0.50264 -0.48809 -0.46667 -0.45763 -0.43310 -0.42158 -0.39642 -0.38359 -0.36743 -0.35425 -0.34283 -0.31441 -0.30063 -0.28163 -0.24748 -0.23148 -0.21887 -0.18660 -0.11176 -0.00152 0.00784 0.04739 0.06220 0.07865 0.09016 0.10352 0.11403 0.13444 0.14419 0.15242 0.16581 0.18185 0.19255 0.22553 0.25715 0.26378 0.28150 0.29522 0.30243 0.31332 0.32171 0.34053 0.34923 0.36225 0.36671 0.37858 0.38843 0.40110 0.42067 0.44086 0.45931 0.47694 0.50362 0.50987 0.51519 0.55862 0.56973 0.59779 0.64449 0.66167 0.71588 0.72602 0.75688 0.77788 0.80694 0.82669 0.84919 0.86311 0.89147 0.92894 0.93823 0.95033 0.97976 1.00785 1.03138 1.07394 1.10171 1.16729 1.18586 1.27426 1.37653 1.42754 1.59593 1.68017 1.69988 22.27518 22.49624 22.53937 22.57841 22.60985 22.69905 31.48847 41.46919 41.48057 41.53710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C H H H H H H H -0.263201 -0.436165 -0.236941 -0.684007 -0.103488 -0.188436 -0.128930 0.134044 -0.308282 0.288179 0.236528 0.260741 0.198300 0.239721 0.342224 0.309234 0.340477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.263201 -0.093941 -0.236941 -0.034296 0.133040 0.072305 0.069371 0.134044 -0.068560 0.288179 0.00000 -5.97274260e-01 5.32813485e-01 -1.16282605e+00 1.13666189e+02 -5.77874920e+00 7.88915608e+01 4.27894163e+00 2.70345412e+00 4.81391053e+01 -9.3420 -0.0006 -0.0004 0.0006 8.2230 13.6445 74.9536 150.5774 183.3902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.9498 150.5752 183.3890 234.5306 251.1240 308.3623 357.5821 371.4216 397.3805 441.0578 466.9028 497.6674 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