Gaussian 09 GINC-KIMIK2066 CBGUSER 000136895 EM64L-G09RevD.01 10-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 116.077 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19244.inp" -scrdir="/scratch/" chk=000136895.chk nprocshared=4 mem=3GB #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 000136895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 2 17 7 8 4 9 5 6 7 10 8 11 12 13 14 15 16 1.386 0.9728 1.3761 1.376 1.2949 1.4543 1.4956 1.4976 1.3399 1.0823 1.3399 1.0806 1.0838 1.0839 1.0959 1.0958 1.0965 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 2 1 1 7 4 3 3 5 4 4 7 4 4 8 2 2 5 2 2 6 3 3 3 14 14 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 17 7 8 8 9 5 6 6 7 10 10 8 11 11 5 12 12 6 13 13 14 15 16 15 16 16 102.0072 119.8776 119.903 120.2192 114.2835 122.4674 120.31 117.2225 117.7971 119.4209 122.782 117.7416 124.1552 118.1032 123.5036 114.6074 121.889 123.5159 114.5285 121.9556 112.8686 112.8611 107.6065 112.0354 105.3896 105.3961 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 17 17 1 1 8 8 1 1 7 7 9 9 4 4 4 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 2 7 7 7 7 8 8 8 8 4 4 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 8 5 12 5 12 6 13 6 13 5 6 14 15 16 7 10 7 10 8 11 8 11 2 12 2 12 2 13 2 13 -90.0773 90.0228 -179.9091 0.0898 -0.0095 179.9893 179.9087 -0.0971 0.0092 -179.9966 179.9977 0.1118 64.0768 -64.2189 179.9271 -179.9108 0.0981 -0.0216 179.9873 179.913 -0.1033 0.0213 -179.995 0.0162 -179.9825 -179.993 0.0083 -0.0155 179.9907 179.9998 0.006 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 84 102 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= 2485 NPrTT= 12774 LenC2= 2399 LenP2D= 8916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.71D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00456 0.00884 0.01318 0.01694 0.01848 0.02070 0.02254 0.02392 0.02496 0.02591 0.03389 0.09413 0.09778 0.15043 0.15226 0.15489 0.15999 0.16010 0.16097 0.16226 0.17697 0.20813 0.21922 0.22587 0.23300 0.24726 0.29346 0.31225 0.32546 0.33605 0.34140 0.34333 0.35532 0.35608 0.35856 0.36164 0.39159 0.45913 0.47384 0.48657 0.52454 0.53720 0.60302 0.71799 RFO step: Lambda=-1.25313977D-08. 1 2 0.00070051 0.00000054 0.00000053 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.75131 1.88575 2.65133 2.63386 2.51121 2.79309 2.77992 2.79891 2.59453 2.06550 2.60145 2.06637 2.06259 2.06446 2.10302 2.10498 2.08428 1.82657 2.04163 2.03826 2.11254 2.06017 2.06378 2.22704 1.99220 2.13527 2.05083 2.09707 2.12294 2.09789 2.06234 2.09142 2.01733 2.17416 2.10006 2.01300 2.16997 1.96178 1.97947 1.89467 1.86776 1.87590 1.88001 -1.75425 1.82663 -2.83888 0.32642 -0.15636 3.00894 2.84305 -0.31723 0.15969 -3.00059 -3.12683 -0.00611 1.17150 -0.95015 -3.03898 -3.10484 0.03186 0.05487 -3.09161 3.10983 -0.03672 -0.05191 3.08473 0.04532 -3.12224 -3.09125 0.02437 -0.05170 3.11034 3.09475 -0.02639 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00001 0.00010 0.00005 0.00005 0.00009 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00001 -0.00008 0.00005 0.00004 -0.00001 -0.00004 0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00019 0.00008 -0.00007 0.00015 -0.00002 0.00005 0.00018 0.00048 0.00010 0.00004 -0.00022 -0.00027 -0.00007 -0.00004 0.00022 0.00025 -0.00011 -0.00010 0.00137 0.00125 0.00119 0.00013 0.00013 0.00012 0.00012 -0.00013 -0.00025 -0.00011 -0.00024 0.00005 0.00010 0.00004 0.00010 -0.00005 -0.00008 0.00007 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00006 -0.00007 0.00004 0.00007 -0.00002 0.00005 -0.00004 0.00003 -0.00006 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00008 0.00005 -0.00001 0.00002 0.00001 0.00000 0.00057 0.00048 0.00006 0.00009 0.00013 0.00015 -0.00005 -0.00004 -0.00015 -0.00013 -0.00005 0.00001 0.00053 0.00053 0.00049 -0.00004 -0.00002 -0.00009 -0.00007 0.00001 -0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00005 0.00003 0.00007 0.00006 0.00016 0.00000 0.00007 0.00002 0.00001 0.00012 0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00002 -0.00010 0.00006 -0.00014 -0.00002 0.00006 -0.00010 0.00010 0.00000 0.00002 -0.00010 0.00009 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00027 0.00013 -0.00007 0.00017 0.00000 0.00005 0.00075 0.00096 0.00016 0.00013 -0.00009 -0.00012 -0.00012 -0.00008 0.00007 0.00012 -0.00016 -0.00009 0.00190 0.00178 0.00168 0.00009 0.00012 0.00003 0.00005 -0.00012 -0.00026 -0.00004 -0.00019 0.00004 0.00007 0.00001 0.00005 0.00000 -0.00005 0.00014 0.00009 2.75147 1.88575 2.65140 2.63388 2.51122 2.79320 2.77997 2.79893 2.59450 2.06550 2.60146 2.06636 2.06260 2.06447 2.10297 2.10493 2.08429 1.82647 2.04169 2.03812 2.11252 2.06023 2.06368 2.22714 1.99220 2.13529 2.05073 2.09716 2.12292 2.09793 2.06232 2.09141 2.01733 2.17419 2.10008 2.01296 2.16998 1.96152 1.97960 1.89459 1.86793 1.87589 1.88006 -1.75350 1.82759 -2.83872 0.32655 -0.15645 3.00882 2.84293 -0.31731 0.15976 -3.00048 -3.12699 -0.00619 1.17340 -0.94837 -3.03730 -3.10475 0.03198 0.05490 -3.09156 3.10971 -0.03698 -0.05196 3.08453 0.04536 -3.12217 -3.09124 0.02441 -0.05170 3.11029 3.09489 -0.02630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.003090 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.924935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 2 17 7 8 4 9 5 6 7 10 8 11 12 13 14 15 16 1.4559 0.9979 1.403 1.3938 1.3289 1.478 1.4711 1.4811 1.373 1.093 1.3766 1.0935 1.0915 1.0925 1.1129 1.1139 1.103 -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 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 2 1 1 7 4 3 3 5 4 4 7 4 4 8 2 2 5 2 2 6 3 3 3 14 14 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 17 7 8 8 9 5 6 6 7 10 10 8 11 11 5 12 12 6 13 13 14 15 16 15 16 16 104.6548 116.9766 116.7835 121.0397 118.039 118.2458 127.5998 114.1448 122.3421 117.5041 120.1533 121.6355 120.2003 118.1637 119.8298 115.5845 124.5705 120.3246 115.3361 124.3299 112.4018 113.4154 108.5563 107.0146 107.4809 107.7165 -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 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 17 17 1 1 8 8 1 1 7 7 9 9 4 4 4 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 2 2 7 7 7 7 8 8 8 8 4 4 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 7 8 5 12 5 12 6 13 6 13 5 6 14 15 16 7 10 7 10 8 11 8 11 2 12 2 12 2 13 2 -100.511 104.6582 -162.6559 18.7026 -8.9588 172.3997 162.8949 -18.1758 9.1494 -171.9213 -179.154 -0.3498 67.122 -54.4395 -174.1208 -177.8942 1.8256 3.1441 -177.1361 178.1799 -2.1038 -2.9745 176.7418 2.5968 -178.8913 -177.1158 1.3961 -2.9622 178.2096 177.316 -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 0 116.077 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.386006 0.000000 5.483143 4.097152 0.000000 4.188441 2.802436 1.294874 0.000000 3.640372 2.392563 2.448013 1.495605 0.000000 3.640604 2.392624 2.424197 1.497572 2.555135 0.000000 2.390553 1.376065 3.621546 2.429239 1.339893 2.809332 0.000000 2.390783 1.375976 3.606468 2.430248 2.809129 1.339893 2.385966 0.000000 6.207346 4.864392 1.454297 2.310966 3.736635 2.648952 4.732171 3.988377 0.000000 4.520411 3.382975 2.726487 2.235732 1.082304 3.539725 2.130039 3.891368 4.162252 0.000000 4.470761 3.349131 2.766789 2.286346 3.566780 1.080559 3.888042 2.080134 2.377642 4.484342 0.000000 2.527079 2.076099 4.553019 3.441471 2.122317 3.887164 1.083798 3.328322 5.752224 2.498465 4.963220 0.000000 2.526134 2.075223 4.532936 3.443266 3.886962 2.123099 3.327833 1.083926 4.670676 4.969065 2.422814 4.149827 0.000000 6.196578 4.918076 2.134169 2.681753 4.109348 2.656333 4.958818 3.925491 1.095890 4.643847 2.189414 5.998573 4.474806 0.000000 6.197145 4.918190 2.134036 2.682607 4.109945 2.656554 4.959197 3.925522 1.095835 4.644554 2.189492 5.998984 4.474623 1.817400 0.000000 7.256718 5.896292 2.069304 3.213725 4.514081 3.739025 5.634229 5.076490 1.096512 4.731238 3.442471 6.604797 5.765813 1.743876 1.743908 0.000000 0.972788 1.851570 5.765299 4.493625 3.947777 3.947725 2.739079 2.738922 6.475998 4.793990 4.743414 2.813973 2.812383 6.590715 6.323518 7.517420 0.000000 4.5808890 1.0429480 0.8568668 -9.93044 -9.90703 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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 H 1S 2S 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 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 H 1S|2S|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 1.13247 0.85922 0.96444 0.93996 0.90439 1.38914 1.11535 0.23071 0.50845 0.31785 1.15909 0.83116 0.83515 0.64082 0.83920 1.01841 1.23013 0.03174 0.08129 0.40765 1.15972 0.83036 0.87926 0.74076 0.96118 1.07626 0.88962 0.03383 0.20098 0.29009 1.17444 0.81412 0.77165 0.35954 0.90264 0.88178 0.78083 0.01159 -0.01869 0.21643 1.17434 0.81410 0.75152 0.51794 0.90636 0.93983 0.78678 -0.02730 0.16371 0.23398 1.17429 0.81410 0.74790 0.51119 0.92069 0.93013 0.79931 -0.02381 0.10514 0.27541 1.17432 0.81422 0.76386 0.39974 0.98268 0.83355 0.81801 0.10575 0.05120 0.24224 1.17433 0.81408 0.76104 0.45171 0.94075 0.88342 0.80261 0.07541 0.10082 0.22776 1.17422 0.81430 0.73585 0.71224 0.92210 0.85678 0.93506 0.24069 0.15627 0.20202 0.51131 0.22944 0.51599 0.22817 0.51578 0.21989 0.51731 0.22339 0.51602 0.27348 0.51625 0.27568 0.51903 0.22842 0.49517 0.13898 3.6071 -1.9895 -1.8384 4.5110 -53.5788 -48.4655 -54.3423 6.0822 -6.6795 0.8568 -1.4500 3.6634 -2.2134 6.0822 -6.6795 0.8568 30.7307 6.5273 -0.1245 12.7334 -12.6632 -22.1095 9.5813 -0.1532 0.3259 2.9430 -1234.5361 -318.7823 -65.1549 21.9771 -73.1344 -14.1764 -0.2995 -1.2954 0.1734 -273.3480 -205.0939 -77.7670 9.5983 0.1699 -6.9235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.455928 0.000000 5.598417 4.183222 0.000000 4.274125 2.858508 1.328873 0.000000 3.687176 2.402061 2.404218 1.471072 0.000000 3.686199 2.403173 2.522182 1.481117 2.477950 0.000000 2.437510 1.403025 3.669352 2.492006 1.372966 2.818769 0.000000 2.427175 1.393778 3.746079 2.495542 2.810831 1.376630 2.434695 0.000000 6.495892 5.108542 1.478037 2.407709 3.762927 2.930295 4.899385 4.304873 0.000000 4.567010 3.396512 2.612712 2.200871 1.093015 3.471159 2.141808 3.903642 4.087375 0.000000 4.540280 3.381618 2.844244 2.240259 3.487177 1.093477 3.911408 2.124098 2.664891 4.402822 0.000000 2.580348 2.117170 4.586627 3.508627 2.185630 3.905101 1.091475 3.383753 5.899088 2.541851 4.996030 0.000000 2.561767 2.106958 4.694014 3.514108 3.897768 2.187437 3.383958 1.092465 5.034298 4.989903 2.509728 4.213299 0.000000 6.555368 5.275948 2.162589 2.807276 4.177376 3.009849 5.202265 4.337769 1.112870 4.595420 2.546675 6.220077 4.941180 0.000000 6.482461 5.107402 2.175755 2.739513 4.146706 2.856821 5.122218 4.167449 1.113905 4.627615 2.376891 6.163656 4.761238 1.790177 0.000000 7.514287 6.105644 2.106816 3.305987 4.509988 4.012292 5.753682 5.380455 1.102951 4.608857 3.753786 6.691035 6.131731 1.786729 1.790257 0.000000 0.997895 1.962308 6.105788 4.791313 4.178850 4.197634 2.904163 2.923556 6.999255 5.024105 5.026130 2.921803 2.955890 7.167302 6.867510 8.003790 0.000000 4.7154543 0.9655021 0.8091743 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= 104 104 104 104 104 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 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= 2485 NPrTT= 12774 LenC2= 2387 LenP2D= 8822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.79D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.286388454988 -417.191058566951 0.095329888037 -417.327971348029 -0.136912781078 -417.166509450231 0.161461897798 -417.502585921357 -0.336076471126 -417.506661444302 -0.004075522945 -417.509475847686 -0.002814403384 -417.510005935386 -0.000530087700 -417.510103974341 -0.000098038955 -417.510133535249 -0.000029560907 -417.510136813360 -0.000003278112 -417.510118456427 0.000018356934 -417.510118488128 -0.000000031701 -417.510118512341 -0.000000024212 -417.510118593975 -0.000000081635 -417.510118606389 -0.000000012414 -417.510118606771 -0.000000000382 -417.510118606816 -0.000000000045 -417.510118606817 -0.000000000001 -417.510118607 19 4.162137637212e+02 -1.830222766442e+03 5.684510689510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082243. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41912402e+00 -7.82737108e-01 -7.23289888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022711295 -0.003734822 0.013326635 -0.037781945 0.002672920 0.004689273 -0.023799889 0.021704502 -0.000014008 0.021921761 -0.009872770 0.000205324 -0.039836411 -0.026521256 -0.000077232 -0.004076358 0.029024117 -0.000039039 0.034872286 0.020400254 0.000632772 0.031164921 -0.025789860 0.000796454 -0.028488858 0.011757276 0.000052219 -0.002239548 0.005159205 0.000051000 -0.005500368 -0.001860241 0.000080842 0.006334418 0.004315509 0.000920067 0.005524631 -0.006440744 0.000866815 0.004067729 -0.009480907 0.004685950 0.004031202 -0.009581657 -0.004768906 -0.006703494 0.001147271 0.000001061 0.017798628 -0.002898796 -0.021409228 0.039836411 0.015614915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.528930104151 -417.528938907527 -0.000008803376 -417.528938756321 0.000000151206 -417.528938945611 -0.000000189290 -417.528938948337 -0.000000002726 -417.528938949090 -0.000000000752 -417.528938949152 -0.000000000062 -417.528938949158 -0.000000000006 -417.528938949158 0.000000000000 -417.528938949 9 4.155673202034e+02 -1.812262809599e+03 5.599824685102e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080656. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838436 -14.105571 -13.958366 -9.960779 -9.954125 -9.935210 -9.912695 -9.908943 -9.895470 -1.025208 -0.861540 -0.810654 -0.717602 -0.698977 -0.614212 -0.590069 -0.541448 -0.532387 -0.456234 -0.444879 -0.426686 -0.409576 -0.404917 -0.368943 -0.362186 -0.344219 -0.341681 -0.315192 -0.288621 -0.274980 -0.252158 -0.172044 -0.167669 -0.057385 -0.046586 -0.020624 0.032364 0.085589 0.094019 0.109281 0.127517 0.130482 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0.00002 0.02273 0.02518 -0.01592 0.08827 -0.06919 0.00550 -0.07091 -0.01402 0.00270 0.00172 0.03978 0.01252 0.01762 -0.08909 0.00174 0.00407 -0.07055 0.00585 0.00643 0.05284 0.08262 0.06581 -0.60325 1.26293 0.06383 -0.02077 -0.10368 0.23516 -0.28075 -0.00107 0.46758 -0.07413 -0.03950 -0.14772 -0.18870 -0.20758 0.02330 -0.10572 -0.09044 0.20048 0.10119 -0.02965 0.01406 -0.00190 -0.24380 0.14149 0.03836 -0.00793 0.00874 0.09130 -0.02290 0.03360 0.18376 0.02906 0.07141 -0.01036 -0.11693 -0.19235 -0.05728 -0.08802 -0.02791 0.19710 -0.24396 -0.11835 -1.50948 -0.05465 -0.46775 -0.94351 -0.76223 -0.25679 0.41342 0.23442 0.00898 -0.00977 0.00470 -0.14814 -0.13409 0.08897 0.14915 -0.07914 0.05402 0.03460 0.15283 0.09691 -0.02455 -0.00057 -0.02438 -0.00998 0.00418 -0.02015 -0.00606 0.00481 -0.03930 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 H 1S 2S 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 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 H 1S|2S|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 1.13256 0.85918 0.96777 0.94734 0.86143 1.38891 1.11633 0.20649 0.53179 0.36877 1.15931 0.83099 0.84454 0.69151 0.81571 1.00390 1.19547 0.07735 0.07095 0.40398 1.15981 0.83030 0.88181 0.77278 0.91968 1.08506 0.88584 0.01390 0.24930 0.30184 1.17445 0.81414 0.77313 0.33996 0.89448 0.89026 0.77786 -0.01539 -0.01528 0.21877 1.17439 0.81407 0.75507 0.53532 0.90262 0.94192 0.76828 -0.03159 0.16037 0.23734 1.17433 0.81414 0.74771 0.52828 0.90542 0.92827 0.79351 -0.00917 0.11214 0.27663 1.17439 0.81424 0.76438 0.44520 0.95877 0.82194 0.81382 0.09697 0.04910 0.24400 1.17441 0.81416 0.76471 0.46904 0.92318 0.86999 0.79577 0.06836 0.08498 0.22733 1.17428 0.81437 0.73404 0.71218 0.89663 0.86116 0.92632 0.20450 0.17493 0.20979 0.50818 0.23758 0.51239 0.24611 0.51093 0.22783 0.51102 0.22957 0.50874 0.28178 0.50961 0.29064 0.51448 0.24353 0.48158 0.14708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.380581 -0.093708 -0.100318 0.147600 -0.257780 -0.271257 -0.182799 -0.191921 -0.708184 0.254240 0.241499 0.261235 0.259413 0.209475 0.199749 0.241994 0.371344 0.00000 1.45009613e+00 -7.58157592e-01 -6.30638508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6858 -1.9270 -1.6029 4.4573 -48.9035 -48.4042 -55.7293 5.5720 -6.7290 0.6247 2.1088 2.6081 -4.7170 5.5720 -6.7290 0.6247 42.5352 7.3132 4.7474 13.2858 -11.7364 -23.3403 6.8095 1.2717 1.6693 2.8214 -1214.3255 -311.7163 -69.1404 12.8534 -80.1885 -11.6885 -0.2027 8.1968 -1.9406 -285.3488 -230.3715 -77.0522 6.6512 2.1266 -4.7434 0 -417.5289389 3.512E-9 1.456E-5 1.5678595,1.9390805,-3.50694,4.1426689,-5.002882,0.4644121 C01 [X(C6H8N2O1)] 1.4500961 -0.7581576 -0.6306385 @ 0.000026382 -0.000029863 0.000011979 -0.000027572 0.000012345 0.000000648 0.000029736 0.000024304 0.000008550 -0.000029536 -0.000010018 0.000007907 0.000027887 0.000010193 -0.000007365 0.000005673 -0.000002498 -0.000003600 -0.000015875 0.000007069 -0.000009019 0.000005546 -0.000000789 0.000003355 -0.000025245 -0.000051800 -0.000008309 -0.000012186 -0.000002458 0.000000646 0.000003879 -0.000001583 0.000001840 -0.000000919 0.000003651 0.000000950 0.000004988 0.000001825 -0.000001837 0.000004479 0.000014658 -0.000001567 0.000000375 0.000008447 0.000002885 -0.000000547 0.000002391 -0.000001966 0.000002935 0.000014126 -0.000005095 116.077 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000136895 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19912.inp" -scrdir="/scratch/" chk=000136895-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 000136895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 1 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| 0.000080 0.000028 0.004945 0.001672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488731e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.1840720931 106 248 106 33 33 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 0 116.077 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.455928 0.000000 5.598417 4.183222 0.000000 4.274125 2.858508 1.328873 0.000000 3.687176 2.402062 2.404217 1.471072 0.000000 3.686200 2.403174 2.522181 1.481118 2.477950 0.000000 2.437510 1.403025 3.669351 2.492005 1.372966 2.818770 0.000000 2.427175 1.393778 3.746079 2.495543 2.810831 1.376631 2.434695 0.000000 6.495892 5.108542 1.478038 2.407709 3.762928 2.930295 4.899385 4.304874 0.000000 4.567009 3.396512 2.612712 2.200871 1.093015 3.471159 2.141807 3.903642 4.087376 0.000000 4.540280 3.381617 2.844244 2.240260 3.487177 1.093476 3.911407 2.124098 2.664892 4.402821 0.000000 2.580348 2.117171 4.586627 3.508627 2.185630 3.905101 1.091475 3.383753 5.899088 2.541850 4.996030 0.000000 2.561767 2.106957 4.694013 3.514108 3.897768 2.187438 3.383957 1.092465 5.034298 4.989902 2.509728 4.213299 0.000000 6.555368 5.275948 2.162588 2.807276 4.177376 3.009848 5.202264 4.337769 1.112871 4.595419 2.546676 6.220076 4.941180 0.000000 6.482461 5.107401 2.175755 2.739513 4.146706 2.856821 5.122217 4.167449 1.113905 4.627615 2.376891 6.163656 4.761238 1.790178 0.000000 7.514287 6.105644 2.106817 3.305987 4.509988 4.012292 5.753681 5.380455 1.102951 4.608858 3.753787 6.691035 6.131731 1.786729 1.790257 0.000000 0.997894 1.962307 6.105787 4.791313 4.178850 4.197634 2.904163 2.923555 6.999255 5.024104 5.026130 2.921802 2.955889 7.167302 6.867510 8.003790 0.000000 C6H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:9,5,6,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.2/rA:17ONN2C3C3C3C3C3CHHHHHHHH/rB:s1;;s3;s4;s4;s2s5;s2s6;s3;s5;s6;s7;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;; 4.7154538 0.9655020 0.8091742 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= 2485 NPrTT= 12774 LenC2= 2387 LenP2D= 8822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.79D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -417.311074088038 -417.212730971330 0.098343116707 -417.326244117483 -0.113513146153 -417.145779862724 0.180464254759 -417.524979894997 -0.379200032273 -417.524903322887 0.000076572110 -417.528284704673 -0.003381381786 -417.528781005456 -0.000496300783 -417.528875187911 -0.000094182455 -417.528909198710 -0.000034010800 -417.528914755424 -0.000005556713 -417.528936074163 -0.000021318739 -417.528936155927 -0.000000081764 -417.528936045668 0.000000110259 -417.528936251338 -0.000000205670 -417.528936261074 -0.000000009736 -417.528936261406 -0.000000000332 -417.528936261445 -0.000000000039 -417.528936261456 -0.000000000011 -417.528936261 19 4.155673268161e+02 -1.812262769493e+03 5.599824343224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17080832. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17074727. 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= 5671 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= 4.46D-15 1.85D-09 XBig12= 6.03D+02 1.99D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 3.18D+02 3.04D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 2.15D+00 2.05D-01. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 5.13D-04 3.77D-03. 32 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 5.25D-08 6.13D-05. 3 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 1.17D-11 7.11D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 1.08D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.833 -0.741 75.563 -3.363 0.305 41.846 364.749 -24.656 132.128 -10.498 1.108 63.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.100S 2017-07-10T15:01:09.000+02:00 -18.83843 -14.10557 -13.95837 -9.96078 -9.95413 -9.93521 -9.91269 -9.90894 -9.89547 -1.02521 -0.86154 -0.81066 -0.71760 -0.69898 -0.61421 -0.59007 -0.54145 -0.53239 -0.45623 -0.44488 -0.42669 -0.40958 -0.40492 -0.36894 -0.36219 -0.34422 -0.34168 -0.31519 -0.28862 -0.27498 -0.25216 -0.17205 -0.16767 -0.05738 -0.04659 -0.02062 0.03237 0.08559 0.09402 0.10928 0.12752 0.13048 0.14228 0.15186 0.17370 0.17948 0.19891 0.20496 0.24642 0.25103 0.25464 0.27316 0.28878 0.30498 0.31796 0.32060 0.33763 0.35479 0.35596 0.35723 0.38950 0.39620 0.41265 0.43589 0.44334 0.45405 0.49799 0.51487 0.53801 0.54947 0.58567 0.60543 0.61844 0.62514 0.65391 0.68484 0.74256 0.75225 0.81933 0.84029 0.85045 0.87941 0.90523 0.93252 0.94028 0.95849 1.00843 1.06360 1.07914 1.10636 1.14384 1.20781 1.29282 1.33614 1.43158 1.50352 1.57685 22.30380 22.48666 22.56777 22.57819 22.67693 22.70129 31.41135 31.59261 41.40626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C H H H H H H H H -0.380576 -0.093691 -0.100317 0.147618 -0.257782 -0.271269 -0.182818 -0.191933 -0.708185 0.254244 0.241504 0.261239 0.259403 0.209477 0.199748 0.241995 0.371344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.009232 -0.093691 -0.100317 0.147618 -0.003538 -0.029764 0.078420 0.067470 -0.056965 0.00000 1.44472784e+00 -7.98649127e-01 -5.91779462e-01 1.45833061e+02 -7.40924855e-01 7.55629580e+01 -3.36323756e+00 3.05379565e-01 4.18462191e+01 -9.0298 -5.1660 0.0008 0.0010 0.0010 11.1910 77.8347 103.9076 162.6985 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 77.8197 103.8877 162.6947 210.8120 244.5959 304.8556 364.0894 409.6628 416.6891 459.8589 523.7403 633.3221 665.3653 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