Gaussian 09 GINC-KIMIK2124 CBGUSER 000024048 EM64L-G09RevD.01 29-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 134.07240000000002 0 1 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2288.inp" -scrdir="/scratch/" chk=000024048.chk nprocshared=8 mem=31GB #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 000024048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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 1 2 3 3 3 4 4 5 6 6 8 9 9 9 10 10 10 5 5 6 8 10 7 8 7 7 9 11 12 13 14 15 16 17 1.264 1.2638 1.3665 1.3672 1.4439 1.3725 1.3145 1.4013 1.375 1.4741 1.0816 1.0933 1.0951 1.0951 1.0928 1.0929 1.0931 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 6 6 8 7 1 1 2 3 3 7 4 4 5 3 3 4 6 6 6 12 12 13 3 3 3 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 10 10 8 2 7 7 7 9 9 5 6 6 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 107.4413 126.9508 125.6078 104.7491 120.5479 119.719 119.7331 104.834 123.1507 132.0152 119.8365 111.17 128.9935 111.8056 122.6835 125.5109 113.4777 110.3286 110.3286 107.1902 107.1953 108.1111 108.5843 108.5837 109.418 111.0307 109.5994 109.5945 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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 9 7 9 4 11 4 11 15 16 17 15 16 17 5 6 3 11 4 6 4 6 4 5 4 5 12 13 14 12 13 14 -0.0156 -179.9535 -179.9206 0.1414 -0.0107 -179.9673 179.896 -0.0606 -60.476 60.3536 179.9356 119.6354 -119.535 0.047 179.935 -0.0424 0.032 179.9871 -179.9691 0.0038 0.0084 179.9813 0.0362 -179.9386 179.9663 -0.0085 -0.1669 120.134 -120.4741 179.9139 -59.7853 59.6066 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 87 102 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= 2664 LenP2D= 9818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.66D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01108 0.01111 0.01659 0.01674 0.01714 0.02049 0.02237 0.02301 0.02406 0.07012 0.07243 0.07460 0.07734 0.10020 0.15242 0.15994 0.16000 0.16000 0.16013 0.16018 0.16680 0.20616 0.23748 0.24658 0.25000 0.25015 0.25430 0.31862 0.34227 0.34227 0.34391 0.34483 0.34488 0.34539 0.35755 0.35971 0.39552 0.40611 0.44136 0.47683 0.50104 0.51580 0.60294 0.67636 0.74828 RFO step: Lambda=-1.69261495D-07. 1 2 0.00020953 0.00000003 0.00000072 0.00000072 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 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.46715 2.42956 2.64163 2.65515 2.77865 2.63416 2.52999 2.73521 2.67004 2.82923 2.05523 2.08409 2.08560 2.08554 2.08470 2.08470 2.08087 1.88127 2.20966 2.19226 1.81870 2.16634 2.03298 2.08386 1.80598 2.16732 2.30989 2.13161 1.96459 2.18698 1.95424 2.13801 2.19094 1.95547 1.92842 1.92831 1.90262 1.90275 1.84262 1.93610 1.93612 1.89722 1.90459 1.89444 1.89443 0.00004 -3.14146 -3.14141 0.00028 -0.00013 3.14153 3.14132 -0.00020 -1.05979 1.06002 -3.14148 2.08197 -2.08141 0.00028 3.14147 -0.00013 0.00016 -3.14151 -3.14112 0.00049 0.00029 -3.14128 0.00006 -3.14155 3.14155 -0.00006 -0.00200 2.12324 -2.12734 3.13971 -1.01824 1.01437 0.00008 -0.00026 0.00005 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00007 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00005 -0.00005 0.00000 0.00005 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00014 0.00004 -0.00008 0.00000 -0.00016 0.00000 -0.00004 -0.00004 0.00003 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00008 0.00003 -0.00006 0.00004 0.00000 -0.00011 0.00010 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00003 0.00004 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00010 -0.00009 0.00010 0.00010 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00001 0.00004 -0.00003 0.00011 -0.00029 0.00009 0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00016 -0.00001 0.00001 0.00019 0.00008 0.00009 0.00007 0.00006 0.00012 0.00007 -0.00008 0.00001 -0.00010 0.00002 -0.00026 0.00023 -0.00020 0.00003 0.00017 -0.00015 0.00017 -0.00002 0.00006 0.00020 -0.00027 0.00002 0.00010 0.00011 -0.00022 -0.00023 0.00022 0.00007 0.00005 -0.00014 -0.00006 0.00004 0.00004 -0.00018 -0.00018 -0.00010 -0.00010 0.00040 0.00007 0.00033 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00009 0.00007 0.00023 0.00033 -0.00044 -0.00010 0.00006 -0.00005 0.00011 0.00000 -0.00009 0.00001 -0.00009 0.00002 0.00008 -0.00011 0.00028 0.00008 -0.00012 0.00028 0.00017 -0.00043 0.00013 -0.00006 0.00000 -0.00017 -0.00003 0.00000 0.00012 0.00002 0.00000 0.00012 0.00007 0.00008 0.00005 0.00004 0.00008 0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00033 0.00027 -0.00020 -0.00008 0.00028 -0.00016 0.00014 0.00002 0.00001 0.00021 -0.00022 0.00007 0.00011 0.00012 -0.00022 -0.00023 0.00015 0.00011 0.00008 -0.00012 -0.00007 0.00000 -0.00001 -0.00017 -0.00017 -0.00012 -0.00012 0.00038 0.00007 0.00033 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00010 0.00007 0.00021 0.00030 -0.00041 -0.00009 -0.00004 -0.00014 0.00021 0.00010 -0.00008 0.00001 -0.00008 0.00002 0.00009 -0.00006 0.00026 0.00008 -0.00007 0.00025 2.46732 2.42913 2.64177 2.65509 2.77865 2.63399 2.52996 2.73521 2.67015 2.82925 2.05523 2.08420 2.08568 2.08562 2.08474 2.08475 2.08095 1.88134 2.20963 2.19222 1.81867 2.16639 2.03266 2.08414 1.80578 2.16723 2.31017 2.13145 1.96474 2.18699 1.95425 2.13822 2.19071 1.95553 1.92853 1.92843 1.90240 1.90252 1.84278 1.93621 1.93620 1.89711 1.90452 1.89444 1.89443 -0.00012 3.14155 -3.14152 0.00015 0.00025 -3.14158 -3.14154 -0.00018 -1.05980 1.06005 -3.14148 2.08202 -2.08131 0.00035 -3.14150 0.00017 -0.00025 3.14158 -3.14115 0.00035 0.00050 -3.14118 -0.00003 -3.14154 3.14147 -0.00004 -0.00191 2.12317 -2.12708 3.13979 -1.01831 1.01462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000038 0.000725 0.000210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456259e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 6 6 8 9 9 9 10 10 10 5 5 6 8 10 7 8 7 7 9 11 12 13 14 15 16 17 1.3056 1.2857 1.3979 1.405 1.4704 1.3939 1.3388 1.4474 1.4129 1.4972 1.0876 1.1029 1.1037 1.1036 1.1032 1.1032 1.1012 -DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 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 6 6 8 7 1 1 2 3 3 7 4 4 5 3 3 4 6 6 6 12 12 13 3 3 3 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 10 10 8 2 7 7 7 9 9 5 6 6 4 11 11 12 13 14 13 14 14 15 16 17 16 17 17 107.7889 126.6041 125.607 104.2037 124.1221 116.4813 119.3966 103.4749 124.1781 132.347 122.1324 112.563 125.3046 111.9695 122.4991 125.5314 112.04 110.4903 110.4842 109.0119 109.0195 105.5746 110.9306 110.9313 108.7029 109.1247 108.5433 108.543 -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 = 0.0001|-DE/DX = -0.0001|-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 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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 7 9 7 9 4 11 4 11 15 16 17 15 16 17 5 6 3 11 4 6 4 6 4 5 4 5 12 13 14 12 13 0.0024 180.0076 -179.9893 0.0158 -0.0076 -180.0034 -180.0157 -0.0115 -60.7217 60.7345 -179.9936 119.2879 -119.2558 0.0161 -180.0068 -0.0076 0.0091 180.0048 -179.9726 0.0282 0.0168 -179.9823 0.0032 -179.9976 179.9974 -0.0034 -0.1148 121.6524 -121.8875 179.892 -58.3407 -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 0 134.07240000000002 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.195231 0.000000 4.181534 4.441003 0.000000 3.547493 2.712546 2.220889 0.000000 1.264045 1.263840 3.550031 2.400204 0.000000 2.893306 3.614348 1.366465 2.266573 2.505830 0.000000 2.306014 2.306004 2.172557 1.372452 1.401303 1.375024 0.000000 4.430333 3.987946 1.367187 1.314524 3.458998 2.203710 2.128428 0.000000 3.021016 4.495708 2.498682 3.715563 3.243462 1.474144 2.603310 3.621162 0.000000 5.405219 5.875094 1.443866 3.605854 4.927580 2.514762 3.585433 2.500530 3.041603 0.000000 5.488401 4.835748 2.153152 2.132957 4.461454 3.236530 3.182421 1.081589 4.595209 2.804324 0.000000 4.112088 5.529137 2.660706 4.390152 4.293645 2.156993 3.479570 3.979663 1.093316 2.633677 4.806760 0.000000 2.851881 4.529046 3.211320 4.153333 3.299775 2.119925 2.956789 4.218988 1.095127 3.788337 5.211466 1.761353 0.000000 2.848949 4.527183 3.213197 4.153301 3.297672 2.119928 2.955835 4.220400 1.095132 3.790482 5.213236 1.761414 1.773203 0.000000 5.583352 6.259574 2.069959 4.179383 5.245980 2.825129 3.991465 3.185244 3.023014 1.092814 3.536431 2.448462 3.513302 3.943667 0.000000 5.582776 6.258516 2.069984 4.178144 5.245023 2.824395 3.990367 3.184717 3.023251 1.092857 3.536004 2.448209 3.942474 3.516122 1.801601 0.000000 6.250975 6.417413 2.080641 3.886857 5.614272 3.378896 4.219799 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-1.54585 -0.57356 -0.15008 -0.05328 -0.10597 -0.00631 -0.11595 -0.05923 -0.02911 -0.12470 0.04786 0.03979 0.00272 0.02474 -0.01042 0.00063 -0.00961 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13267 0.85891 0.98281 0.92335 1.32776 0.93408 1.05955 0.43031 0.19764 0.38058 1.13271 0.85884 0.98933 0.92603 1.15127 1.11940 1.03440 0.32554 0.28773 0.35987 1.15917 0.83099 0.84040 0.65197 0.99606 1.00806 1.11342 0.04345 0.06493 0.41123 1.15976 0.83028 0.89256 0.72888 1.00452 1.06232 0.86741 0.01969 0.15886 0.27265 1.15952 0.83055 0.89809 0.57308 1.01802 0.96578 0.98770 0.16253 0.02734 0.30340 1.17429 0.81410 0.76435 0.25340 0.84482 0.92852 0.83129 -0.04831 -0.09147 0.18000 1.17410 0.81410 0.75997 0.31920 0.84280 0.88293 0.93599 0.00711 0.06348 0.22028 1.17429 0.81425 0.77712 0.40414 0.90749 0.86250 0.85119 0.14649 0.10531 0.21232 1.17410 0.81434 0.72554 0.69860 0.95283 0.86618 0.95385 0.21078 0.12623 0.25188 1.17418 0.81440 0.73821 0.70514 0.78090 0.96702 0.97662 0.08570 0.19955 0.19813 0.51393 0.21782 0.51509 0.25359 0.50592 0.22206 0.50591 0.22198 0.51321 0.23278 0.51319 0.23281 0.51231 0.24376 -9.0892 2.2834 -0.0004 9.3716 -58.2571 -60.1922 -56.6484 1.4512 -0.0003 -0.0026 0.1088 -1.8263 1.7175 1.4512 -0.0003 -0.0026 -55.2074 -1.2016 0.0065 -16.1539 -7.8214 -0.0128 9.2512 0.0982 0.0076 -0.0033 -1186.3580 -533.1131 -65.1189 16.4545 -0.0035 22.0841 -0.0187 0.0029 0.0125 -289.9848 -202.3999 -98.2755 -0.0139 -0.0183 -0.8727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.289234 0.000000 4.178217 4.544569 0.000000 3.632639 2.820530 2.274655 0.000000 1.305562 1.285667 3.617486 2.486822 0.000000 2.846171 3.680859 1.397892 2.334697 2.540698 0.000000 2.341950 2.361097 2.207019 1.393936 1.447411 1.412922 0.000000 4.484600 4.108780 1.405044 1.338814 3.546825 2.264588 2.156690 0.000000 2.911065 4.537138 2.558715 3.803916 3.258790 1.497166 2.662287 3.709110 0.000000 5.401702 6.001661 1.470397 3.683478 5.014717 2.562700 3.647656 2.557719 3.116265 0.000000 5.556215 4.976288 2.190670 2.160473 4.561699 3.300639 3.217284 1.087581 4.687959 2.859054 0.000000 4.011358 5.580553 2.699642 4.468675 4.316544 2.167252 3.530726 4.052750 1.102851 2.685672 4.884712 0.000000 2.711588 4.538932 3.283818 4.239359 3.289864 2.148573 3.010774 4.313349 1.103655 3.883384 5.313506 1.796483 0.000000 2.708334 4.536199 3.284994 4.238808 3.287194 2.148472 3.009483 4.313947 1.103621 3.885536 5.314488 1.796541 1.757865 0.000000 5.609776 6.421082 2.130261 4.295140 5.370456 2.910223 4.097719 3.273266 3.130374 1.103175 3.611633 2.526117 3.652826 4.064562 0.000000 5.610035 6.420866 2.130272 4.294912 5.370415 2.910312 4.097647 3.273101 3.130743 1.103178 3.611432 2.525295 4.063207 3.656124 1.797620 0.000000 6.261081 6.550098 2.100710 3.948541 5.704311 3.427519 4.271499 2.643409 4.182416 1.101150 2.495677 3.785461 4.926181 4.928427 1.789460 1.789460 0.000000 2.5736850 1.0424196 0.7489245 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= 113 113 113 113 113 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 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= 2657 LenP2D= 9748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.92D-03 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.420037264307 -508.514810187005 -0.094772922698 -508.530246639540 -0.015436452536 -507.666260029924 0.863986609617 -508.597176717423 -0.930916687499 -508.691808011912 -0.094631294489 -508.700549929117 -0.008741917205 -508.702717064980 -0.002167135863 -508.702816157579 -0.000099092599 -508.702827596060 -0.000011438481 -508.702873629415 -0.000046033355 -508.702871380423 0.000002248992 -508.702873767013 -0.000002386589 -508.702873856043 -0.000000089030 -508.702873879146 -0.000000023103 -508.702873882847 -0.000000003700 -508.702873882917 -0.000000000070 -508.702873882934 -0.000000000017 -508.702873882935 -0.000000000001 -508.702873883 19 5.073891376098e+02 -2.260058879592e+03 7.086458435296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506997. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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. -3.57595900e+00 8.98346457e-01 -1.73653415e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.000413783 0.052798601 -0.000001467 0.016237105 -0.033456186 -0.000016705 -0.012258938 0.000170344 -0.000046998 0.017701801 -0.024819500 0.000082342 0.016464190 -0.008337194 0.000008828 -0.005131065 0.032573548 0.000074963 -0.000564667 -0.016757675 -0.000054536 -0.013225422 -0.027617396 -0.000069446 0.000071119 0.010504175 -0.000046838 -0.002412476 0.004177292 0.000017566 -0.002469249 -0.003608880 0.000007809 -0.006992021 -0.000142307 -0.000013926 0.005424033 0.003865557 0.002025560 0.005422897 0.003856843 -0.001978699 -0.007247898 0.004960482 0.003295679 -0.007226211 0.004940628 -0.003290145 -0.003379417 -0.003108333 0.000006011 0.052798601 0.012827724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.715070919609 -508.715287584064 -0.000216664455 -508.715219485986 0.000068098078 -508.715291105737 -0.000071619751 -508.715294798505 -0.000003692768 -508.715292663008 0.000002135496 -508.715292415167 0.000000247842 -508.715292792596 -0.000000377430 -508.715292802279 -0.000000009682 -508.715292813315 -0.000000011036 -508.715292826914 -0.000000013599 -508.715292827207 -0.000000000294 -508.715292827215 -0.000000000007 -508.715292827226 -0.000000000012 -508.715292827 14 5.065685588812e+02 -2.239336028958e+03 6.988852291508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505447. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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 -18.784989 -18.781579 -14.199262 -14.097214 -14.020028 -9.986147 -9.982175 -9.981489 -9.976099 -9.925651 -1.093494 -0.975854 -0.936117 -0.854992 -0.756157 -0.712718 -0.681145 -0.632552 -0.557288 -0.531522 -0.492614 -0.468319 -0.459394 -0.449027 -0.437051 -0.419705 -0.409728 -0.398052 -0.392206 -0.373930 -0.370083 -0.272897 -0.251206 -0.247184 -0.241200 -0.234608 -0.221442 -0.119219 -0.045274 0.006988 0.046488 0.051538 0.079576 0.081157 0.093433 0.111765 0.118963 0.124981 0.134143 0.155336 0.159697 0.176189 0.190601 0.208090 0.223424 0.238699 0.249014 0.257577 0.268651 0.281141 0.287283 0.293916 0.305555 0.328199 0.345505 0.360998 0.393977 0.394202 0.430589 0.443282 0.484587 0.522750 0.531764 0.535966 0.550154 0.570196 0.586102 0.619748 0.642582 0.658881 0.691389 0.751301 0.753536 0.766731 0.809699 0.821242 0.851250 0.864317 0.917868 0.929909 0.987117 1.002725 1.016075 1.045298 1.074317 1.088695 1.143526 1.191318 1.251530 1.345056 1.380268 1.458834 1.579051 1.742160 22.340028 22.439139 22.502085 22.602277 22.640181 31.338432 31.423647 31.523881 41.467348 41.560895 29.116824 29.117285 22.047110 22.045477 22.046633 15.956746 15.955321 15.953334 15.957424 15.955692 2.483088 1.812430 2.808122 2.032106 1.817207 1.820902 1.656937 1.760724 1.663883 1.836414 1.899214 1.286012 2.021718 1.440856 1.930370 1.707705 1.652793 1.079544 1.369156 1.296048 1.187911 1.708253 2.456660 1.957450 2.405049 1.455572 2.586308 2.578211 1.848997 2.014007 1.721399 1.193201 1.289551 1.730914 2.675124 1.670019 1.496093 1.001344 1.461559 2.023573 0.944472 2.037377 1.532598 1.900465 1.829481 1.896147 1.302308 1.440927 2.083785 2.142059 2.185834 1.331165 1.786292 2.011346 1.347086 2.042713 1.492629 2.180317 2.342899 2.989180 3.172178 2.754348 2.120429 2.387817 2.460650 2.561775 2.246048 2.074233 2.270179 2.055333 2.625535 2.289683 2.521539 2.679509 2.713055 2.786299 2.548092 2.596385 3.000771 2.652232 2.559530 2.502322 2.883478 2.602242 2.809020 2.550951 2.812629 2.693115 2.998016 3.857757 3.550165 4.207921 4.907706 5.348042 57.408653 57.400280 57.393493 57.396925 57.390657 80.067903 80.072728 80.068708 105.851341 105.839265 5.065685588812D+02 PT426.500S 2017-04-29T17:01:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.227672 -0.185125 -0.119677 0.003074 0.073991 0.349006 -0.019956 -0.255109 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41.56090 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 -18.78499 -18.78158 -14.19926 -14.09721 -14.02003 -9.98615 -9.98218 -9.98149 -9.97610 -9.92565 -1.09349 -0.97585 -0.93612 -0.85499 -0.75616 -0.71272 -0.68115 -0.63255 -0.55729 -0.53152 -0.49261 -0.46832 -0.45939 -0.44903 -0.43705 -0.41971 -0.40973 -0.39805 -0.39221 -0.37393 -0.37008 -0.27290 -0.25121 -0.24718 -0.24120 -0.23461 -0.22144 -0.11922 -0.04527 0.00699 0.04649 0.05154 0.07958 0.08116 0.09343 0.11177 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13275 0.85886 0.98771 0.93484 1.35072 0.87749 1.05951 0.45388 0.19024 0.39324 1.13278 0.85879 0.99424 0.93055 1.13729 1.10958 1.03354 0.32336 0.29999 0.36436 1.15926 0.83100 0.83707 0.69224 0.97744 0.98794 1.10728 0.07158 0.08229 0.41695 1.15985 0.83022 0.89688 0.75487 0.98555 1.04921 0.86402 0.02294 0.17056 0.27968 1.15964 0.83052 0.89491 0.62725 0.99641 0.95021 0.97158 0.16049 0.02900 0.30998 1.17440 0.81415 0.76529 0.29301 0.82447 0.91538 0.81448 -0.04424 -0.10838 0.18985 1.17423 0.81414 0.75830 0.37926 0.81718 0.86565 0.92004 0.00036 0.05790 0.23022 1.17438 0.81429 0.77811 0.41519 0.89396 0.84385 0.84269 0.12977 0.09844 0.22254 1.17416 0.81434 0.72555 0.70906 0.94801 0.84946 0.94971 0.20759 0.12560 0.24929 1.17422 0.81443 0.73605 0.71265 0.76952 0.96088 0.96985 0.08760 0.20210 0.20470 0.51014 0.22394 0.51143 0.26601 0.50172 0.22622 0.50171 0.22610 0.50877 0.23690 0.50877 0.23691 0.50945 0.24770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.239247 -0.184478 -0.163046 -0.013779 0.070008 0.361588 -0.017276 -0.213218 -0.752768 -0.632003 0.265913 0.222559 0.272055 0.272190 0.254333 0.254320 0.242850 0.00000 -3.51935395e+00 8.48363735e-01 -2.82527960e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9453 2.1563 -0.0007 9.2015 -57.4615 -60.0549 -57.3780 1.4058 -0.0007 -0.0020 0.8366 -1.7568 0.9202 1.4058 -0.0007 -0.0020 -58.8970 -0.5809 -0.0006 -16.7937 -7.4357 -0.0120 9.2526 0.2148 -0.0013 -0.0050 -1203.6977 -558.1826 -66.5100 9.2003 -0.0324 19.7665 -0.0111 -0.0414 0.0032 -297.1360 -208.4601 -103.4181 -0.0281 -0.0259 -2.5373 0 -508.7152928 4.952E-9 7.346E-5 0.6219967,-1.3061241,0.6841274,1.0452085,-0.0005401,-0.0014652 C01 [X(C5H7N3O2)] -3.519354 0.8483637 -0.0002825 @ -0.000014244 0.000078769 -0.000007860 -0.000167112 0.000195724 -0.000008782 -0.000010192 -0.000076878 0.000004107 0.000010567 0.000003089 0.000019291 0.000195070 -0.000343581 0.000023153 0.000017547 0.000117826 0.000000326 -0.000020875 -0.000037646 -0.000013320 -0.000019868 0.000049892 -0.000018512 0.000059539 -0.000073707 0.000000279 0.000031722 0.000021096 0.000006100 0.000022730 -0.000022519 -0.000002293 -0.000036008 0.000042726 0.000000075 -0.000015430 0.000018922 0.000031245 -0.000017062 0.000020966 -0.000033279 -0.000013375 0.000016689 0.000007849 -0.000011819 0.000015368 -0.000008474 -0.000011190 -0.000026735 0.000000093 134.07240000000002 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000024048 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3023.inp" -scrdir="/scratch/" chk=000024048-Freq.chk nprocshared=8 mem=31GB #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 000024048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 2 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| 0.000344 0.000074 0.003789 0.000992 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.041720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 525.1669370697 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 0 134.07240000000002 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.289234 0.000000 4.178217 4.544570 0.000000 3.632639 2.820530 2.274656 0.000000 1.305562 1.285667 3.617487 2.486822 0.000000 2.846171 3.680858 1.397892 2.334697 2.540697 0.000000 2.341950 2.361097 2.207019 1.393935 1.447411 1.412921 0.000000 4.484600 4.108780 1.405045 1.338815 3.546826 2.264588 2.156690 0.000000 2.911065 4.537139 2.558715 3.803916 3.258791 1.497166 2.662287 3.709110 0.000000 5.401702 6.001661 1.470396 3.683478 5.014717 2.562700 3.647656 2.557719 3.116264 0.000000 5.556215 4.976288 2.190670 2.160472 4.561699 3.300639 3.217284 1.087580 4.687959 2.859054 0.000000 4.011358 5.580553 2.699641 4.468675 4.316544 2.167252 3.530726 4.052749 1.102850 2.685671 4.884711 0.000000 2.711588 4.538932 3.283818 4.239359 3.289863 2.148573 3.010774 4.313349 1.103654 3.883384 5.313505 1.796484 0.000000 2.708334 4.536199 3.284994 4.238808 3.287194 2.148472 3.009483 4.313947 1.103622 3.885536 5.314488 1.796541 1.757865 0.000000 5.609775 6.421081 2.130261 4.295140 5.370456 2.910223 4.097718 3.273266 3.130373 1.103175 3.611632 2.526117 3.652826 4.064562 0.000000 5.610035 6.420865 2.130271 4.294912 5.370415 2.910312 4.097646 3.273100 3.130742 1.103177 3.611431 2.525295 4.063207 3.656124 1.797619 0.000000 6.261081 6.550097 2.100710 3.948541 5.704311 3.427519 4.271499 2.643409 4.182416 1.101151 2.495677 3.785461 4.926182 4.928427 1.789461 1.789460 0.000000 C5H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,10,8,6,7,4,3,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,6.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s4s5s6;s3s4;s6;s3;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 2.5736848 1.0424196 0.7489244 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= 2657 LenP2D= 9748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.92D-03 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.426755929491 -508.523850332783 -0.097094403292 -508.648560055642 -0.124709722859 -507.675687175311 0.972872880331 -508.572925944724 -0.897238769413 -508.711404597901 -0.138478653177 -508.714698462055 -0.003293864154 -508.715197035995 -0.000498573940 -508.715277785544 -0.000080749549 -508.715294701008 -0.000016915463 -508.715292630431 0.000002070577 -508.715290323956 0.000002306475 -508.715292742278 -0.000002418322 -508.715292811217 -0.000000068939 -508.715292834563 -0.000000023346 -508.715292837275 -0.000000002712 -508.715292837397 -0.000000000123 -508.715292837416 -0.000000000019 -508.715292837413 0.000000000003 -508.715292837 19 5.065685606910e+02 -2.239336007701e+03 6.988852171028e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22505635. IVT= 59356 IEndB= 59356 NGot= 4160749568 MDV= 4139202923 LenX= 4139202923 LenY= 4139189486 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= 4160749280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498270. 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= 2.96D+02 1.27D+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= 3.61D+02 5.89D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 9.56D-01 1.29D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 9.09D-04 3.71D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 7.90D-08 4.20D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 9.64D-12 8.65D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.41D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.403 -1.169 93.602 0.003 0.008 42.761 230.901 -20.735 231.580 -0.002 0.038 65.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT299.200S 2017-04-29T17:02:26.000+02:00 -18.78499 -18.78158 -14.19926 -14.09721 -14.02003 -9.98615 -9.98218 -9.98149 -9.97610 -9.92565 -1.09349 -0.97585 -0.93612 -0.85499 -0.75616 -0.71272 -0.68115 -0.63255 -0.55729 -0.53152 -0.49261 -0.46832 -0.45939 -0.44903 -0.43705 -0.41971 -0.40973 -0.39805 -0.39221 -0.37393 -0.37008 -0.27290 -0.25121 -0.24718 -0.24120 -0.23461 -0.22144 -0.11922 -0.04527 0.00699 0.04649 0.05154 0.07958 0.08116 0.09343 0.11177 0.11896 0.12498 0.13414 0.15534 0.15970 0.17619 0.19060 0.20809 0.22342 0.23870 0.24901 0.25758 0.26865 0.28114 0.28728 0.29392 0.30555 0.32820 0.34551 0.36100 0.39398 0.39420 0.43059 0.44328 0.48459 0.52275 0.53176 0.53597 0.55015 0.57020 0.58610 0.61975 0.64258 0.65888 0.69139 0.75130 0.75354 0.76673 0.80970 0.82124 0.85125 0.86432 0.91787 0.92991 0.98712 1.00273 1.01608 1.04530 1.07432 1.08870 1.14353 1.19132 1.25153 1.34506 1.38027 1.45883 1.57905 1.74216 22.34003 22.43914 22.50208 22.60228 22.64018 31.33843 31.42365 31.52388 41.46735 41.56090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.239247 -0.184478 -0.163046 -0.013780 0.070008 0.361587 -0.017276 -0.213218 -0.752768 -0.632003 0.265914 0.222559 0.272055 0.272189 0.254333 0.254321 0.242849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.239247 -0.184478 -0.163046 -0.013780 0.070008 0.361587 -0.017276 0.052696 0.014036 0.119499 0.00000 -3.51929006e+00 8.48622515e-01 -2.82687810e-04 1.14403353e+02 -1.16920632e+00 9.36023682e+01 3.05103489e-03 8.02965014e-03 4.27608617e+01 -9.6442 -2.2768 -0.0010 -0.0009 -0.0009 7.1107 48.4992 93.0029 117.0851 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 48.3543 92.9327 117.0846 134.5074 193.3527 260.2487 270.6554 286.3699 367.4518 407.0058 541.1980 625.4389 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