Gaussian 09 GINC-KIMIK2026 CBGUSER 000018606 EM64L-G09RevD.01 25-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 140.09839999999997 0 1 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14716.inp" -scrdir="/scratch/" chk=000018606.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 000018606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 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 1 2 3 4 4 5 5 6 6 7 7 8 9 9 4 8 10 11 5 7 6 12 8 13 9 14 15 10 11 1.3587 1.359 1.1606 1.1606 1.3755 1.4139 1.4153 1.0813 1.3755 1.0803 1.3809 1.0906 1.0801 1.4277 1.4275 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 4 1 1 5 4 4 6 5 5 8 4 4 9 1 1 6 7 7 10 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 5 7 7 6 12 12 8 13 13 9 14 14 6 15 15 10 11 11 106.6233 110.5624 122.1566 127.281 106.1296 126.807 127.0634 106.1202 127.6072 126.2727 128.0711 115.4026 116.5261 110.5645 115.6199 133.8156 120.4446 120.1882 119.3576 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 A20 A21 A22 A23 2 3 2 3 10 11 10 11 9 9 9 9 14 1 14 1 -1 -1 -2 -2 180.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2075 179.9761 179.9605 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 8 8 4 4 1 1 7 7 1 1 5 5 4 4 12 12 5 5 13 13 4 4 14 14 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 4 8 8 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 5 7 6 15 6 12 6 12 9 14 9 14 8 13 8 13 1 15 1 15 10 11 10 11 -0.0102 179.8992 0.0148 -179.9928 0.002 179.9704 -179.9016 0.0668 -1.134 178.7148 178.7594 -1.3919 0.0069 179.9951 -179.9614 0.0269 -0.0135 179.996 179.998 0.0075 -179.7681 -0.9047 0.3846 179.248 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 72 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14778 LenC2= 2608 LenP2D= 9621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01723 0.01736 0.01870 0.02053 0.02128 0.02148 0.02176 0.02242 0.02323 0.02341 0.02360 0.02374 0.07638 0.07846 0.13354 0.15897 0.16010 0.16089 0.16860 0.22395 0.22897 0.25223 0.25563 0.31291 0.34819 0.35883 0.35953 0.36015 0.38455 0.41320 0.41501 0.43215 0.44609 0.45557 0.49478 0.51487 0.54790 1.14045 1.27416 RFO step: Lambda=-1.04527725D-06. 1 2 3 0.00138125 0.00000283 0.00000000 0.00000270 0.00000009 0.00000009 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 2.67838 2.63943 2.26205 2.26093 2.65286 2.69979 2.71166 2.05730 2.62925 2.05527 2.62744 2.07158 2.05352 2.71985 2.71746 1.86236 1.89651 2.10224 2.28443 1.87647 2.19070 2.21601 1.86272 2.21907 2.20140 2.24765 1.99648 2.03905 1.92672 2.01633 2.34013 2.08471 2.17506 2.02342 3.14185 3.17869 3.14096 3.14302 0.00020 3.14137 0.00009 3.14139 -0.00040 -3.14156 -3.14151 0.00052 0.00049 -3.14100 3.14156 0.00007 0.00044 -3.14145 -3.14159 -0.00030 -0.00033 -3.14156 3.14156 0.00033 -3.14103 -0.00013 0.00045 3.14136 -0.00009 -0.00041 -0.00012 -0.00010 0.00003 -0.00020 0.00004 0.00004 0.00024 -0.00001 -0.00024 0.00008 0.00002 0.00000 0.00000 -0.00004 0.00017 -0.00011 -0.00006 -0.00017 0.00016 0.00001 -0.00006 -0.00001 0.00007 -0.00011 0.00007 0.00004 0.00010 0.00000 -0.00010 0.00000 -0.00020 0.00020 0.00005 0.00003 0.00004 -0.00012 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00041 0.00007 0.00016 0.00016 0.00019 -0.00005 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00018 0.00001 0.00046 -0.00047 -0.00011 0.00001 0.00010 0.00009 0.00004 -0.00012 -0.00006 -0.00017 0.00023 -0.00017 0.00018 0.00000 0.00006 -0.00030 0.00024 0.00011 0.00028 0.00011 -0.00025 -0.00005 -0.00010 -0.00001 -0.00002 0.00009 0.00001 0.00015 0.00007 -0.00021 -0.00021 -0.00028 -0.00028 -0.00010 -0.00005 -0.00001 0.00004 0.00007 0.00008 0.00002 0.00003 -0.00008 0.00014 -0.00008 0.00014 -0.00006 -0.00087 -0.00031 -0.00029 -0.00009 -0.00025 0.00022 0.00006 0.00040 -0.00005 -0.00032 0.00016 0.00003 -0.00002 0.00002 -0.00026 0.00046 -0.00050 0.00004 -0.00037 0.00066 -0.00029 -0.00021 -0.00016 0.00037 -0.00019 0.00035 -0.00016 0.00038 0.00008 -0.00046 -0.00005 -0.00049 0.00054 -0.00053 -0.00038 0.00194 -0.00496 -0.00029 0.00015 -0.00020 0.00019 0.00065 0.00013 0.00014 -0.00038 -0.00004 -0.00036 0.00051 0.00020 -0.00076 -0.00035 -0.00023 0.00018 0.00059 0.00010 0.00019 -0.00030 -0.00098 0.00041 -0.00066 0.00073 -0.00046 -0.00080 -0.00015 -0.00013 0.00010 -0.00030 0.00023 0.00007 0.00042 -0.00003 -0.00034 0.00018 0.00005 -0.00006 0.00002 -0.00008 0.00047 -0.00004 -0.00043 -0.00048 0.00066 -0.00018 -0.00012 -0.00012 0.00025 -0.00025 0.00018 0.00007 0.00021 0.00026 -0.00046 0.00001 -0.00079 0.00077 -0.00042 -0.00009 0.00204 -0.00521 -0.00034 0.00005 -0.00021 0.00017 0.00074 0.00013 0.00029 -0.00031 -0.00025 -0.00057 0.00023 -0.00008 -0.00085 -0.00040 -0.00024 0.00022 0.00066 0.00018 0.00021 -0.00027 -0.00106 0.00055 -0.00074 0.00087 2.67792 2.63863 2.26191 2.26080 2.65296 2.69949 2.71189 2.05737 2.62967 2.05524 2.62710 2.07176 2.05357 2.71979 2.71748 1.86228 1.89698 2.10220 2.28400 1.87599 2.19137 2.21583 1.86260 2.21894 2.20165 2.24740 1.99666 2.03912 1.92693 2.01659 2.33967 2.08472 2.17427 2.02419 3.14143 3.17860 3.14301 3.13782 -0.00014 3.14142 -0.00012 3.14156 0.00034 -3.14142 -3.14121 0.00021 0.00024 -3.14157 -3.14139 -0.00001 -0.00041 3.14134 3.14136 -0.00008 0.00033 -3.14138 -3.14142 0.00006 3.14109 0.00042 -0.00028 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000100 0.006588 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164401e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 5 5 6 6 7 7 8 9 9 4 8 10 11 5 7 6 12 8 13 9 14 15 10 11 1.4173 1.3967 1.197 1.1964 1.4038 1.4287 1.4349 1.0887 1.3913 1.0876 1.3904 1.0962 1.0867 1.4393 1.438 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 1 1 5 4 4 6 5 5 8 4 4 9 1 1 6 7 7 10 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 5 7 7 6 12 12 8 13 13 9 14 14 6 15 15 10 11 11 106.7054 108.6621 120.4496 130.8883 107.5136 125.5181 126.9683 106.7258 127.1433 126.1309 128.7808 114.3901 116.8292 110.3932 115.5272 134.0796 119.4449 124.6217 115.9334 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 A20 A21 A22 2 3 2 10 11 10 9 9 9 14 1 14 -1 -1 -2 180.0146 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 182.1256 179.964 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 4 4 1 1 7 7 1 1 5 5 4 4 12 12 5 5 13 13 4 4 14 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 4 8 8 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 5 7 6 15 6 12 6 12 9 14 9 14 8 13 8 13 1 15 1 15 10 11 10 0.0112 179.987 0.0051 179.9885 -0.0227 -179.9978 -179.9951 0.0298 0.0283 -179.9658 -180.002 0.0039 0.0254 180.0083 180.0001 -0.017 -0.0189 -179.998 -180.002 0.0188 180.032 -0.0076 0.026 -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 0 140.09839999999997 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.569029 0.000000 3.102858 4.464905 0.000000 1.358715 4.888390 3.730563 0.000000 2.247448 5.955772 5.063094 1.375525 0.000000 2.247615 7.109661 5.349218 2.230840 1.415252 0.000000 2.426946 3.497742 3.494176 1.413879 2.499436 3.614433 0.000000 1.358951 6.863734 4.301644 2.179288 2.230648 1.375457 3.534922 0.000000 2.989316 2.588284 2.588065 2.512756 3.789479 4.723855 1.380926 4.308420 0.000000 4.410946 1.160584 3.514108 3.788366 4.933668 6.018705 2.437884 5.714060 1.427701 0.000000 2.765511 3.514755 1.160596 2.973086 4.348005 4.910268 2.434559 4.105433 1.427474 2.464612 0.000000 3.289893 6.091730 5.921933 2.200781 1.081285 2.239804 2.891413 3.281400 4.269520 5.193897 5.083616 0.000000 3.286843 8.130531 6.383234 3.282545 2.244076 1.080271 4.634043 2.194774 5.789291 7.058858 5.984990 2.726179 0.000000 3.368244 3.419972 4.514053 2.124027 2.717237 4.054798 1.090626 4.296398 2.107525 2.603957 3.401308 2.677826 4.961075 0.000000 2.069509 7.622406 4.474854 3.175615 3.302543 2.261815 4.454315 1.080146 5.034908 6.462066 4.553602 4.337217 2.763920 5.298255 0.000000 2.5419815 0.7070114 0.5532071 -9.99393 -9.97376 -9.96357 -9.95917 -9.94781 -9.94364 -1.09307 -0.87190 -0.86171 -0.80271 -0.78271 -0.73565 -0.64719 -0.59883 -0.56531 -0.54306 -0.51823 -0.46825 -0.45478 -0.41924 -0.40839 -0.39926 -0.38592 -0.36697 -0.32835 -0.32559 -0.31877 -0.30924 -0.30755 -0.30565 -0.29074 -0.23167 -0.13349 -0.03960 -0.03802 -0.00671 0.00415 0.00562 0.04918 0.07688 0.08669 0.09737 0.09860 0.10501 0.12409 0.13452 0.16182 0.19358 0.20370 0.22304 0.22883 0.24472 0.25534 0.27636 0.28042 0.28989 0.30342 0.30661 0.32121 0.33007 0.33098 0.35208 0.36039 0.37147 0.37600 0.38291 0.39731 0.40108 0.41018 0.43193 0.45216 0.47470 0.47732 0.52432 0.56813 0.56947 0.59519 0.60519 0.61185 0.61999 0.63994 0.67503 0.71360 0.72893 0.78850 0.83332 0.86029 0.88132 0.89917 0.92109 0.98035 0.98951 1.02036 1.06147 1.08409 1.12106 1.19424 1.28097 1.32637 1.34771 1.37663 1.70849 22.24541 22.39746 22.45220 22.55713 22.61580 22.63385 22.69278 22.71805 31.47391 31.49751 41.47343 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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|V|V|V|V -18.87091 -14.02866 -14.02401 -9.99960 -9.99451 -9.99393 -9.97376 -9.96357 -9.95917 -9.94781 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1.05861 0.00552 -0.94641 0.09437 -0.01745 -0.26643 0.95282 1.63694 0.19868 1.39837 0.40298 0.02301 1.38824 0.04273 -0.68005 0.03751 -0.91875 0.64256 -0.03228 0.04223 1.14745 -1.13036 1.87748 -1.14377 0.01924 1.07723 -0.11070 -0.65039 -0.00075 -0.03160 0.38764 -0.36481 0.63242 0.38721 -0.36193 -0.74396 -0.45430 0.61887 0.40528 0.30039 1.15379 2.57927 -0.97329 2.86319 -0.35560 0.48283 -1.87205 0.12452 -0.83885 -0.09953 -0.01597 0.00319 -0.01241 -0.01795 -0.00657 0.05256 0.01059 -0.00399 -0.01790 -0.05428 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13230 0.85930 0.95854 0.87049 1.09685 1.15324 1.21329 0.20492 0.25845 0.43380 1.16039 0.82963 0.95090 0.74832 1.04252 0.85217 0.83546 0.15013 0.19136 0.21386 1.16039 0.82961 0.95087 0.75339 0.81909 1.08618 0.82424 0.19802 0.14693 0.21108 1.17427 0.81395 0.77430 0.24861 0.96375 0.76270 0.88440 -0.12698 -0.09150 0.20066 1.17431 0.81414 0.75573 0.52072 0.90378 0.96484 0.78116 0.02881 0.19094 0.24446 1.17432 0.81421 0.75616 0.48220 0.95773 0.89377 0.80119 0.15354 -0.02441 0.24944 1.17438 0.81387 0.75961 0.57122 0.91859 0.96261 0.73449 0.04210 0.19034 0.21631 1.17443 0.81405 0.78029 0.45301 0.73275 1.00372 0.82343 0.04840 0.11979 0.20911 1.17417 0.81424 0.74562 0.34306 0.90163 0.88168 0.88732 -0.11390 -0.14942 0.21456 1.17451 0.81363 0.78043 0.30128 0.93628 0.82857 0.81020 0.16726 0.23505 0.20164 1.17450 0.81358 0.78007 0.31157 0.81114 0.95276 0.81061 0.23257 0.14276 0.19909 0.51220 0.21339 0.51151 0.21666 0.51183 0.21786 0.51111 0.20951 6.7008 2.9856 0.0070 7.3358 -66.0248 -65.3614 -63.4878 2.1875 -0.0891 -0.2072 -1.0668 -0.4034 1.4702 2.1875 -0.0891 -0.2072 116.0514 31.1315 0.1609 26.8156 -27.8553 -0.0876 -9.2998 -3.8466 0.1515 -0.3359 -2042.6848 -613.8051 -65.1188 107.5772 -0.9445 -22.3923 -1.3872 0.4118 0.3795 -415.7707 -346.5526 -109.6540 -1.4357 -0.5463 -3.0122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.647611 0.000000 3.328707 4.443981 0.000000 1.417340 4.944737 3.954104 0.000000 2.291933 6.068106 5.311501 1.403832 0.000000 2.289325 7.228887 5.616873 2.289591 1.434948 0.000000 2.470287 3.533811 3.624024 1.428668 2.576340 3.697653 0.000000 1.396727 6.979882 4.570104 2.257829 2.268050 1.391339 3.614955 0.000000 3.020957 2.636309 2.634000 2.542161 3.867829 4.801589 1.390382 4.378830 0.000000 4.453541 1.197026 3.494283 3.815709 5.017144 6.105252 2.443803 5.794890 1.439283 0.000000 2.886961 3.511849 1.196433 3.103017 4.505153 5.073493 2.504593 4.264101 1.438017 2.439202 0.000000 3.341769 6.218058 6.166168 2.220754 1.088676 2.263452 2.977819 3.324232 4.363276 5.294230 5.244163 0.000000 3.336564 8.257329 6.661759 3.344539 2.264207 1.087603 4.724573 2.214317 5.874821 7.153437 6.155981 2.746356 0.000000 3.418717 3.443362 4.628037 2.129858 2.800989 4.148491 1.096233 4.383940 2.123844 2.607237 3.460380 2.780428 5.064316 0.000000 2.107099 7.738831 4.744939 3.260484 3.346407 2.284792 4.535010 1.086677 5.103626 6.542191 4.708675 4.386038 2.790295 5.387015 0.000000 2.4354697 0.6757299 0.5289663 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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= 14778 LenC2= 2600 LenP2D= 9530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.63D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -491.124100656135 -491.154174967007 -0.030074310872 -491.206203190982 -0.052028223975 -490.914256889663 0.291946301318 -491.217004832421 -0.302747942758 -491.241302169198 -0.024297336777 -491.242974948423 -0.001672779225 -491.243035916339 -0.000060967916 -491.243040773474 -0.000004857135 -491.243044874070 -0.000004100595 -491.243044191208 0.000000682862 -491.243045024405 -0.000000833197 -491.243045040662 -0.000000016257 -491.243045053923 -0.000000013261 -491.243045057163 -0.000000003240 -491.243045057237 -0.000000000074 -491.243045057263 -0.000000000026 -491.243045057259 0.000000000004 -491.243045057 18 4.896159793130e+02 -2.141941022070e+03 6.623143523502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25669517. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63629258e+00 1.17462059e+00 2.74184175e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.013600230 -0.030183297 0.000609762 -0.073140097 0.031594829 -0.000220799 0.006877424 -0.077901500 -0.000999379 -0.030360691 0.027314010 -0.000335936 0.013582659 0.017538434 -0.000232547 0.018219973 0.005304478 -0.000354455 -0.011976991 0.005223214 0.000643101 0.024868220 -0.019447194 0.000248807 0.006253330 -0.000394642 -0.001068470 0.066491020 -0.031345512 0.000534153 -0.015001306 0.066615294 0.001392902 -0.001169062 0.004286233 -0.000058021 0.004649817 0.001054014 -0.000084227 0.001295902 0.003805547 -0.000165256 0.003010033 -0.003463908 0.000090365 0.077901500 0.024692689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -491.253854248035 -491.255010589338 -0.001156341303 -491.255021211804 -0.000010622466 -491.255022648142 -0.000001436338 -491.255034738322 -0.000012090180 -491.255038094565 -0.000003356242 -491.255045421310 -0.000007326745 -491.255045433361 -0.000000012051 -491.255045443141 -0.000000009780 -491.255045479743 -0.000000036602 -491.255045487820 -0.000000008078 -491.255045488220 -0.000000000399 -491.255045488226 -0.000000000006 -491.255045488231 -0.000000000005 -491.255045488 14 4.888318049834e+02 -2.120622560090e+03 6.521887233559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667713. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 V V V V -18.867902 -14.034748 -14.032041 -10.006616 -10.000489 -9.999636 -9.980165 -9.969481 -9.967305 -9.956649 -9.950789 -1.059131 -0.859734 -0.848130 -0.796133 -0.774165 -0.728683 -0.646730 -0.588450 -0.563126 -0.540610 -0.512507 -0.471659 -0.436563 -0.417930 -0.409028 -0.400001 -0.380847 -0.361463 -0.326949 -0.318929 -0.317581 -0.312366 -0.303955 -0.302373 -0.288536 -0.231677 -0.139846 -0.052522 -0.047614 -0.018659 -0.006210 -0.003441 0.032954 0.069061 0.078030 0.084724 0.088320 0.095600 0.114925 0.117846 0.156383 0.185064 0.200466 0.218895 0.224474 0.230978 0.255794 0.266497 0.281903 0.284525 0.294587 0.308759 0.308765 0.325251 0.329094 0.342428 0.351502 0.362375 0.365991 0.372067 0.393227 0.401741 0.411784 0.425368 0.438738 0.461969 0.472389 0.510577 0.553789 0.555383 0.586626 0.594622 0.605655 0.612476 0.628701 0.664077 0.707928 0.715490 0.774696 0.810776 0.837260 0.847187 0.893067 0.903974 0.959935 0.988009 0.998724 1.058801 1.070146 1.107533 1.180678 1.278926 1.318120 1.330826 1.364174 1.688799 22.234347 22.389188 22.445731 22.540276 22.596946 22.612863 22.669551 22.697750 31.455992 31.478920 41.466921 29.115472 22.048171 22.047981 15.955050 15.956759 15.956306 15.954062 15.948087 15.947957 15.954898 15.955407 2.486470 2.126842 2.259862 1.760051 1.782826 1.793703 1.679342 1.588252 1.539543 1.609154 1.399781 1.455166 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-0.18323 0.12884 0.03798 0.05306 -0.08794 -0.02815 -0.03256 -0.73581 0.61005 -0.97111 0.22676 -0.07693 0.64937 -0.10059 0.18445 0.02234 0.02383 -0.00342 0.00378 0.00101 0.00274 -0.01164 -0.00082 0.00039 0.00181 0.00903 0.00090 0.00000 0.00022 0.00140 0.00050 0.00006 0.00105 0.00100 0.00108 0.00020 0.00107 -0.01397 -0.00382 -0.00300 -0.00332 0.01309 -0.00482 0.00065 0.00309 -0.01233 -0.01058 -0.02715 -0.10473 -0.00008 0.05341 -0.06826 -0.10563 0.00005 0.08922 0.00562 -0.00353 0.00000 -0.01424 0.01283 0.00007 -0.00001 0.00003 0.00011 -0.01014 -0.00011 0.00005 0.02971 0.00014 -0.12085 0.00347 0.27696 0.00448 -0.30422 0.39451 -0.46431 -0.68699 -0.27640 0.79281 -0.32748 0.61090 -0.00249 -1.12016 -0.00121 0.71776 -0.00309 -1.00052 -0.50085 0.07614 0.13215 1.64808 0.01012 -0.62178 0.92620 -0.68825 1.58527 0.00582 -0.32273 -0.09136 -0.00142 -0.79554 0.58964 0.06313 -0.00227 0.92794 -1.71126 -1.65878 -1.47451 -0.00500 -0.86082 0.00541 -0.26566 0.04517 -0.00010 0.35467 -0.41410 0.36742 -0.03147 0.71717 -0.35136 0.67556 0.17563 0.66660 0.25510 0.47816 2.62757 -1.41385 2.83386 -0.63373 0.07169 -1.76497 0.37775 -0.85328 -0.10066 -0.01902 0.00698 -0.00541 -0.00895 -0.00527 0.05264 0.00046 -0.00307 -0.01182 -0.05517 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13241 0.85923 0.96138 0.89706 1.07336 1.12842 1.21263 0.22543 0.28454 0.44560 1.16048 0.82959 0.95787 0.76730 1.01934 0.84217 0.82977 0.15772 0.20402 0.22706 1.16048 0.82957 0.95790 0.77426 0.80938 1.06328 0.81722 0.21244 0.15336 0.22292 1.17440 0.81398 0.77310 0.31466 0.94721 0.73319 0.87264 -0.12740 -0.08635 0.21092 1.17437 0.81417 0.75649 0.53548 0.88955 0.95685 0.77257 0.02746 0.18680 0.24975 1.17437 0.81424 0.75691 0.48930 0.94887 0.88429 0.79642 0.15058 -0.02501 0.25382 1.17440 0.81391 0.75871 0.58011 0.90883 0.95776 0.73666 0.03163 0.18057 0.21871 1.17451 0.81408 0.78172 0.46866 0.71949 0.99379 0.80953 0.04375 0.11480 0.21530 1.17421 0.81426 0.74676 0.35312 0.89309 0.87471 0.88389 -0.11885 -0.15738 0.21763 1.17458 0.81370 0.78325 0.34104 0.92400 0.81316 0.79646 0.15316 0.23597 0.20905 1.17456 0.81365 0.78299 0.33352 0.79487 0.94127 0.79796 0.24025 0.12703 0.20346 0.50901 0.22161 0.50804 0.22447 0.50819 0.22354 0.50721 0.21583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C H H H H -0.220064 0.004669 -0.000808 0.373650 -0.363505 -0.243775 -0.361276 -0.135633 0.318569 -0.244365 -0.209562 0.269379 0.267496 0.268271 0.276954 0.00000 2.77089600e+00 1.23218775e+00 -1.13196702e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0429 3.1319 -0.0288 7.7079 -65.9234 -65.4633 -64.1425 1.5059 -0.0118 0.0150 -0.7470 -0.2869 1.0339 1.5059 -0.0118 0.0150 127.5030 33.9283 0.1649 31.0487 -25.6696 0.0627 -8.5344 -3.5386 -0.2958 -0.2483 -2119.8673 -641.1254 -66.3610 87.0317 0.3107 -46.4178 2.1521 1.1826 1.9330 -436.6722 -364.5403 -114.4040 0.4603 0.5161 -8.6283 0 -491.2550455 5.798E-9 1.449E-4 -0.5553962,-0.213294,0.7686902,1.1195875,-0.0087511,0.0111342 C01 [X(C8H4N2O1)] 2.770896 1.2321878 -0.0113197 @ 0.000279264 -0.000002000 0.000006781 0.000104939 -0.000068185 -0.000020197 -0.000018326 0.000099004 -0.000055289 0.000024071 -0.000239440 -0.000040319 -0.000168661 0.000213101 0.000051274 0.000223622 0.000077211 -0.000041424 0.000052865 -0.000231396 0.000005642 -0.000671104 -0.000129169 0.000032485 -0.000023497 0.000059217 -0.000109230 -0.000066101 0.000160565 0.000054554 0.000177659 -0.000085995 0.000117055 0.000075057 0.000036909 -0.000002994 -0.000019611 0.000035465 -0.000001151 -0.000023525 0.000074762 0.000007297 0.000053346 -0.000000048 -0.000004483 140.09839999999997 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000018606 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C8H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25414.inp" -scrdir="/scratch/" chk=000018606-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 000018606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 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| 0.000642 0.000141 0.003754 0.001060 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.048215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.3469799651 118 280 118 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.647611 0.000000 3.328707 4.443981 0.000000 1.417340 4.944737 3.954104 0.000000 2.291933 6.068106 5.311501 1.403832 0.000000 2.289326 7.228887 5.616873 2.289591 1.434948 0.000000 2.470286 3.533811 3.624023 1.428668 2.576340 3.697653 0.000000 1.396726 6.979882 4.570104 2.257829 2.268051 1.391340 3.614954 0.000000 3.020957 2.636309 2.634000 2.542161 3.867829 4.801589 1.390382 4.378830 0.000000 4.453541 1.197026 3.494283 3.815709 5.017144 6.105253 2.443804 5.794890 1.439283 0.000000 2.886962 3.511849 1.196433 3.103017 4.505154 5.073494 2.504593 4.264101 1.438017 2.439202 0.000000 3.341769 6.218057 6.166168 2.220754 1.088676 2.263452 2.977819 3.324233 4.363276 5.294231 5.244163 0.000000 3.336564 8.257330 6.661759 3.344539 2.264207 1.087603 4.724574 2.214317 5.874821 7.153437 6.155981 2.746357 0.000000 3.418717 3.443362 4.628037 2.129858 2.800989 4.148491 1.096234 4.383939 2.123845 2.607238 3.460380 2.780428 5.064316 0.000000 2.107099 7.738832 4.744938 3.260484 3.346408 2.284793 4.535010 1.086678 5.103626 6.542191 4.708676 4.386039 2.790295 5.387016 0.000000 C8H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:6,5,8,7,10,11,9,4,2,3,1/E:(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.1,10.1/rA:15ON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;s1;s4;s5;s4;s1s6;s7;s2s9;s3s9;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 2.4354698 0.6757299 0.5289663 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= 14778 LenC2= 2600 LenP2D= 9530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.63D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -491.146696556991 -491.169487655244 -0.022791098253 -491.218228328404 -0.048740673159 -490.932161641281 0.286066687123 -491.230433063989 -0.298271422709 -491.253653599624 -0.023220535634 -491.254996070332 -0.001342470709 -491.255030077986 -0.000034007654 -491.255040179438 -0.000010101452 -491.255047400248 -0.000007220810 -491.255045961156 0.000001439092 -491.255047560310 -0.000001599154 -491.255047594686 -0.000000034376 -491.255047606617 -0.000000011931 -491.255047611041 -0.000000004423 -491.255047611408 -0.000000000368 -491.255047611422 -0.000000000013 -491.255047611423 -0.000000000001 -491.255047611 18 4.888317923886e+02 -2.120622516207e+03 6.521886962415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25667905. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25656479. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.24D-15 2.08D-09 XBig12= 1.03D+03 3.02D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.24D-15 2.08D-09 XBig12= 2.91D+02 3.99D+00. 45 vectors produced by pass 2 Test12= 6.24D-15 2.08D-09 XBig12= 2.62D+00 2.64D-01. 45 vectors produced by pass 3 Test12= 6.24D-15 2.08D-09 XBig12= 2.56D-03 7.61D-03. 40 vectors produced by pass 4 Test12= 6.24D-15 2.08D-09 XBig12= 1.22D-06 1.41D-04. 12 vectors produced by pass 5 Test12= 6.24D-15 2.08D-09 XBig12= 1.60D-10 2.00D-06. 2 vectors produced by pass 6 Test12= 6.24D-15 2.08D-09 XBig12= 2.23D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 234 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.797 2.754 105.228 0.004 0.000 39.186 483.143 23.563 246.283 0.037 0.022 55.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.600S 2017-04-25T06:50:26.000+02:00 -18.86790 -14.03475 -14.03204 -10.00662 -10.00049 -9.99964 -9.98016 -9.96948 -9.96731 -9.95665 -9.95079 -1.05913 -0.85973 -0.84813 -0.79613 -0.77417 -0.72868 -0.64673 -0.58845 -0.56313 -0.54061 -0.51251 -0.47166 -0.43656 -0.41793 -0.40903 -0.40000 -0.38085 -0.36146 -0.32695 -0.31893 -0.31758 -0.31237 -0.30396 -0.30237 -0.28854 -0.23168 -0.13985 -0.05252 -0.04761 -0.01866 -0.00621 -0.00344 0.03295 0.06906 0.07803 0.08472 0.08832 0.09560 0.11492 0.11785 0.15638 0.18506 0.20047 0.21889 0.22447 0.23098 0.25579 0.26650 0.28191 0.28452 0.29458 0.30876 0.30876 0.32525 0.32909 0.34243 0.35149 0.36237 0.36599 0.37207 0.39323 0.40173 0.41178 0.42537 0.43874 0.46196 0.47239 0.51058 0.55379 0.55538 0.58663 0.59462 0.60566 0.61248 0.62870 0.66407 0.70793 0.71549 0.77470 0.81078 0.83726 0.84719 0.89307 0.90398 0.95993 0.98800 0.99873 1.05881 1.07014 1.10753 1.18068 1.27892 1.31812 1.33083 1.36417 1.68880 22.23435 22.38919 22.44573 22.54027 22.59695 22.61286 22.66955 22.69775 31.45599 31.47892 41.46692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C H H H H -0.220056 0.004671 -0.000799 0.373618 -0.363491 -0.243769 -0.361241 -0.135642 0.318562 -0.244362 -0.209581 0.269378 0.267496 0.268264 0.276952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.220056 0.004671 -0.000799 0.373618 -0.094113 0.023726 -0.092977 0.141310 0.318562 -0.244362 -0.209581 0.00000 -2.79252524e+00 -1.18241131e+00 -1.22708071e-04 1.95797401e+02 2.75433234e+00 1.05227766e+02 3.64785619e-03 -7.16880786e-06 3.91860391e+01 -0.0007 -0.0006 -0.0004 3.6111 4.5081 5.6335 61.8794 93.9865 98.1894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.8768 93.9862 98.1883 132.9372 211.6311 224.4968 351.4872 381.9330 456.2805 457.8523 581.8266 596.3687 641.6613 667.0216 746.3603 761.2078 785.7122 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