Gaussian 09 GINC-KIMIK2022 CBGUSER 000267387 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.08919999999995 0 1 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16783.inp" -scrdir="/scratch/" chk=000267387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 13 10 11 13 8 10 14 10 11 16 7 12 13 18 9 12 11 15 17 19 1.2128 1.2108 1.1996 1.4 1.4351 1.0322 1.4078 1.4474 1.0302 1.3535 1.3062 1.4462 1.0286 1.3637 1.4829 1.4525 1.0895 1.1006 1.1033 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 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 8 8 10 10 10 11 7 6 6 13 4 4 9 8 8 11 1 1 4 2 2 5 6 6 8 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 14 14 11 16 16 12 13 18 18 9 12 12 11 15 15 4 5 5 5 9 9 8 17 17 7 19 19 122.325 120.5979 117.0771 124.6417 117.1751 118.1833 120.799 118.5697 121.7107 119.7196 120.3117 118.9698 120.7185 122.5813 122.5411 114.8776 120.1521 124.2525 115.5954 116.8794 128.5755 114.545 118.7992 127.0112 114.1896 123.198 126.6069 110.1952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 10 14 14 8 8 14 14 11 11 16 16 10 10 16 16 12 12 7 7 6 6 18 18 4 4 12 12 4 4 9 9 8 8 15 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 7 7 12 12 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 9 12 9 12 1 5 1 5 1 4 1 4 2 9 2 9 13 18 8 17 3 19 3 19 11 15 11 15 6 17 6 17 2 5 2 5 -0.009 179.9845 -179.9974 -0.0039 -179.9849 0.0104 0.0039 179.9992 -179.9856 0.0194 0.0104 -179.9846 -179.9418 -0.0466 0.0622 179.9575 179.9994 0.0007 179.9974 0.0014 0.0068 179.9854 -179.9945 -0.0159 -0.0221 179.9923 179.9845 -0.0011 0.009 -179.9945 -179.9975 -0.0009 179.9278 0.0474 -0.0855 -179.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 93 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3669 LenP2D= 12842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00993 0.01081 0.01208 0.01289 0.01320 0.01368 0.01406 0.01463 0.01511 0.01707 0.01733 0.01909 0.01943 0.02174 0.02931 0.07667 0.13949 0.15444 0.16000 0.16001 0.16025 0.16165 0.20312 0.21818 0.22035 0.22218 0.23132 0.23519 0.24460 0.25000 0.25065 0.27179 0.31922 0.33251 0.33640 0.34830 0.34893 0.36271 0.38051 0.39379 0.42205 0.42693 0.42965 0.43400 0.44155 0.50615 0.54012 0.65286 0.87334 0.98322 1.03160 RFO step: Lambda=-1.49240810D-05 EMin= 9.92543637D-03 1 2 3 0.00149442 0.00000209 0.00000000 0.00000179 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D33 D34 D35 D36 2.37664 2.39086 2.35715 2.62988 2.66038 1.94034 2.65936 2.70045 1.93692 2.59154 2.48874 2.66508 1.95221 2.61624 2.76665 2.76422 2.06118 2.08580 2.10584 2.16180 2.06506 2.05633 2.23077 2.02134 2.03108 2.08273 2.11418 2.11356 2.05545 2.11164 2.03728 2.13426 2.10192 2.12272 2.05855 2.14902 2.15853 1.97563 2.10238 2.19619 1.98461 2.05554 2.17748 2.05016 2.19755 2.17149 1.91415 0.00006 -3.14146 3.14156 0.00003 3.14153 -0.00012 0.00003 3.14157 3.14145 -0.00009 -0.00010 3.14154 3.14113 0.00031 -0.00050 -3.14132 -3.14159 0.00007 3.14134 0.00004 -0.00109 -3.14045 3.14044 0.00108 0.00019 -3.14147 -3.14147 0.00006 0.00012 3.14144 -3.14141 -0.00009 -3.14111 -0.00035 0.00054 3.14131 -0.00142 -0.00078 -0.00102 0.00044 0.00017 -0.00019 0.00055 -0.00006 -0.00007 0.00023 -0.00026 0.00041 -0.00009 -0.00055 -0.00009 0.00012 0.00005 0.00005 -0.00012 0.00000 0.00005 -0.00005 -0.00021 -0.00016 0.00037 -0.00005 -0.00034 0.00004 0.00030 -0.00013 -0.00007 0.00020 0.00028 0.00010 -0.00038 0.00011 -0.00010 -0.00001 0.00027 -0.00033 0.00006 -0.00002 0.00024 -0.00022 -0.00024 0.00019 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00008 -0.00009 0.00009 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00187 -0.00124 -0.00137 0.00117 0.00074 -0.00041 0.00144 -0.00001 -0.00016 0.00031 -0.00046 0.00147 -0.00026 -0.00135 -0.00008 0.00014 0.00011 0.00009 -0.00050 -0.00011 0.00050 -0.00040 -0.00111 -0.00116 0.00227 -0.00007 -0.00178 -0.00011 0.00189 -0.00074 0.00000 0.00074 0.00121 0.00113 -0.00234 0.00004 -0.00053 0.00049 0.00096 -0.00121 0.00025 -0.00002 0.00177 -0.00174 -0.00119 0.00096 0.00023 -0.00024 -0.00040 0.00006 -0.00011 0.00023 0.00039 -0.00006 0.00010 0.00044 0.00028 0.00030 0.00015 0.00143 -0.00100 0.00157 -0.00086 -0.00003 -0.00008 0.00057 -0.00012 0.00111 -0.00120 0.00116 -0.00115 -0.00057 -0.00037 -0.00040 -0.00020 -0.00030 0.00034 -0.00047 0.00017 -0.00149 0.00110 -0.00168 0.00090 -0.00187 -0.00124 -0.00137 0.00117 0.00074 -0.00041 0.00144 -0.00001 -0.00016 0.00031 -0.00046 0.00147 -0.00026 -0.00135 -0.00008 0.00014 0.00011 0.00009 -0.00050 -0.00011 0.00050 -0.00040 -0.00111 -0.00116 0.00227 -0.00007 -0.00178 -0.00011 0.00189 -0.00074 0.00000 0.00074 0.00121 0.00113 -0.00234 0.00004 -0.00053 0.00049 0.00096 -0.00121 0.00025 -0.00002 0.00177 -0.00174 -0.00119 0.00096 0.00023 -0.00024 -0.00040 0.00006 -0.00011 0.00023 0.00039 -0.00006 0.00009 0.00044 0.00028 0.00030 0.00015 0.00143 -0.00099 0.00157 -0.00086 -0.00003 -0.00008 0.00058 -0.00012 0.00112 -0.00120 0.00116 -0.00116 -0.00057 -0.00037 -0.00040 -0.00020 -0.00030 0.00034 -0.00047 0.00017 -0.00148 0.00110 -0.00168 0.00090 2.37477 2.38962 2.35578 2.63105 2.66112 1.93994 2.66080 2.70044 1.93676 2.59185 2.48828 2.66655 1.95194 2.61488 2.76656 2.76436 2.06129 2.08589 2.10534 2.16170 2.06556 2.05593 2.22966 2.02019 2.03334 2.08266 2.11240 2.11344 2.05735 2.11091 2.03727 2.13500 2.10313 2.12385 2.05621 2.14906 2.15800 1.97612 2.10335 2.19498 1.98486 2.05552 2.17925 2.04842 2.19636 2.17245 1.91438 -0.00017 3.14132 -3.14157 -0.00007 -3.14142 0.00027 -0.00003 -3.14152 -3.14130 0.00019 0.00020 -3.14150 -3.14063 -0.00068 0.00107 3.14101 3.14156 -0.00002 -3.14127 -0.00008 0.00002 3.14153 -3.14159 -0.00007 -0.00038 3.14135 3.14132 -0.00014 -0.00018 -3.14141 3.14131 0.00009 3.14059 0.00075 -0.00113 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001423 0.000270 0.007064 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.462011e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 12 13 10 11 13 8 10 14 10 11 16 7 12 13 18 9 12 11 15 17 19 1.2577 1.2652 1.2473 1.3917 1.4078 1.0268 1.4073 1.429 1.025 1.3714 1.317 1.4103 1.0331 1.3845 1.464 1.4628 1.0907 1.1038 1.1144 -DE/DX = -0.0014|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 10 10 10 11 7 6 6 13 4 4 9 8 8 11 1 1 4 2 2 5 6 6 8 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 14 14 11 16 16 12 13 18 18 9 12 12 11 15 15 4 5 5 5 9 9 8 17 17 7 19 19 123.8621 118.3191 117.8188 127.8135 115.8145 116.372 119.3317 121.1334 121.0979 117.7687 120.9883 116.7274 122.2843 120.431 121.6227 117.9463 123.13 123.6747 113.1953 120.4578 125.8325 113.7097 117.774 124.7603 117.4657 125.9103 124.417 109.6726 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 14 14 8 8 14 14 11 11 16 16 10 10 16 16 12 12 7 7 6 6 18 18 4 4 12 12 4 4 9 9 8 8 15 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 7 7 12 12 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 9 12 9 12 1 5 1 5 1 4 1 4 2 9 2 9 13 18 8 17 3 19 3 19 11 15 11 15 6 17 6 17 2 5 2 0.0036 180.0074 -180.0018 0.0019 -180.0038 -0.0067 0.0016 -180.0012 -180.008 -0.0051 -0.0059 -180.003 -180.0267 0.018 -0.0288 180.0159 180.0001 0.0038 -180.0143 0.0025 -0.0627 180.0656 -180.0663 0.062 0.0109 180.0071 180.007 0.0032 0.0069 -180.0087 180.0106 -0.005 180.0275 -0.0201 0.0311 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 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2.24937 -1.68948 0.43982 0.28415 -0.00263 0.07081 -0.11973 -0.06719 0.02980 -1.27864 0.10188 0.05452 0.00539 -0.12879 -0.00114 -0.00413 -0.00230 0.01030 0.00882 0.00088 0.01409 0.02454 -0.09102 0.00080 0.00354 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13244 0.85926 0.97240 0.82767 1.30324 1.05728 1.05562 0.42509 0.19674 0.37386 1.13243 0.85924 0.97242 0.83151 1.12632 1.26625 1.02135 0.24594 0.38866 0.36106 1.13250 0.85919 0.98360 0.82138 1.32412 1.08901 0.98293 0.41596 0.18691 0.34097 1.15913 0.83115 0.82409 0.75470 0.98391 0.96905 1.16706 0.20234 0.09866 0.45882 1.15924 0.83106 0.83411 0.72722 0.97599 0.97370 1.15421 0.19270 0.08814 0.47693 1.15979 0.83024 0.89656 0.74236 0.86458 1.18262 0.85235 -0.07301 0.23572 0.26512 1.15926 0.83111 0.84199 0.70066 0.91770 0.98349 1.17568 0.08921 0.17933 0.46778 1.17443 0.81404 0.77519 0.28573 0.95193 0.83945 0.77453 -0.08199 -0.15079 0.18554 1.17422 0.81415 0.74431 0.54511 0.89298 0.94856 0.83279 -0.01175 0.19626 0.27693 1.17442 0.81439 0.79255 0.12811 0.84950 0.88110 0.78977 0.21547 0.06491 0.15088 1.17450 0.81408 0.79694 0.18893 0.92968 0.82804 0.75997 0.09546 0.06628 0.15351 1.17432 0.81421 0.76446 0.48221 0.87653 0.93077 0.80935 0.02792 0.21339 0.23045 1.17455 0.81430 0.80712 0.33863 0.91354 0.87410 0.72956 0.13223 0.07442 0.15297 0.47183 0.14878 0.50853 0.23991 0.47901 0.15987 0.51147 0.25988 0.49253 0.21037 0.51298 0.30962 5.1323 -5.6006 0.0013 7.5965 -76.1081 -80.7947 -74.9099 -22.0467 -0.0064 -0.0028 1.1628 -3.5238 2.3610 -22.0467 -0.0064 -0.0028 96.9988 -45.4302 -0.0162 34.0567 -24.8994 0.0112 -1.4699 5.5833 0.0010 0.0034 -3183.0988 -834.0386 -70.5061 -487.3488 -0.1969 7.6465 0.0190 -0.1389 0.0086 -765.3125 -563.3684 -141.8172 -0.0794 -0.0733 6.7685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.689784 0.000000 6.283839 8.714624 0.000000 2.344997 4.105707 4.845165 0.000000 2.350498 2.340025 7.193928 2.350108 0.000000 4.853018 6.029166 2.855632 2.704758 4.906450 0.000000 6.171176 7.233943 2.368196 4.074719 6.262333 1.371384 0.000000 3.622060 3.655541 5.085110 1.391673 2.740999 2.382191 3.652268 0.000000 4.146603 2.430472 6.440664 2.416080 2.421321 3.659518 4.813626 1.384453 0.000000 1.257661 3.667920 6.043857 1.407814 1.407275 4.108326 5.475666 2.470229 2.888961 0.000000 3.690239 1.265187 7.479431 2.842682 1.429015 4.852654 6.109999 2.471403 1.462762 2.547231 0.000000 4.774912 4.921100 4.169065 2.431641 4.202421 1.316983 2.320477 1.464047 2.495068 3.764100 3.833713 0.000000 6.719804 8.451195 1.247350 4.915842 7.229371 2.422722 1.410299 4.804061 6.067253 6.249872 7.272686 3.617506 0.000000 2.578439 5.132493 3.952155 1.026786 3.287403 2.306502 3.596105 2.084893 3.329783 2.094138 3.869276 2.569130 4.196514 0.000000 5.237328 2.715299 6.910681 3.412673 3.414195 4.056432 4.999127 2.165622 1.090729 3.979680 2.196539 2.755697 6.353496 4.240364 0.000000 2.553962 2.531504 8.078320 3.273033 1.024975 5.899209 7.262211 3.765967 3.348128 2.070562 2.096162 5.227014 8.186041 4.130749 4.259386 0.000000 5.755059 5.078781 4.835060 3.419598 4.852859 2.147157 2.633955 2.202800 2.719306 4.659825 4.177056 1.103758 4.041431 3.664787 2.521114 5.866001 0.000000 6.943051 7.400757 3.253360 4.720531 6.740752 2.100332 1.033063 4.019844 4.977899 6.125726 6.375953 2.563688 2.100889 4.406831 4.935680 7.761453 2.419597 0.000000 7.822685 9.303246 2.090211 5.952027 8.231254 3.341410 2.070962 5.699958 6.884544 7.311361 8.167333 4.391186 1.114364 5.282320 7.037298 9.207351 4.586531 2.270781 0.000000 1.6900081 0.3659583 0.3008184 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3668 LenP2D= 12825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -675.762133927477 -674.807881423427 0.954252504050 -675.476862847613 -0.668981424185 -676.023207556741 -0.546344709128 -676.045922397365 -0.022714840624 -676.089824880278 -0.043902482914 -676.095174996567 -0.005350116289 -676.096081537299 -0.000906540732 -676.096187310301 -0.000105773002 -676.096200538548 -0.000013228247 -676.096204778940 -0.000004240393 -676.096217131560 -0.000012352620 -676.096217008138 0.000000123422 -676.096217248733 -0.000000240595 -676.096217260131 -0.000000011398 -676.096217276044 -0.000000015913 -676.096217277498 -0.000000001454 -676.096217277531 -0.000000000034 -676.096217277532 0.000000000000 -676.096217277535 -0.000000000004 -676.096217278 20 6.737055752644e+02 -3.041801429597e+03 9.621788016815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01919142e+00 -2.20346066e+00 5.30413181e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.006770546 0.066392460 -0.000017061 -0.063146780 -0.049800676 0.000032146 -0.001601034 0.069636229 -0.000001898 -0.007779406 -0.010712623 0.000007695 0.021045314 -0.004081389 0.000073821 -0.006224788 0.007535526 -0.000005446 0.018898888 0.005569205 -0.000005145 0.022248378 0.013882865 -0.000005846 -0.012733145 -0.016114696 0.000088494 0.012021526 -0.049573365 0.000018390 0.040880618 0.053209019 -0.000195989 -0.019629395 0.003707921 -0.000004063 -0.012656690 -0.070195907 0.000026196 -0.004647726 -0.004739491 0.000000724 0.003078587 -0.001516044 -0.000000576 0.004980084 -0.003058178 0.000004338 0.004519026 -0.002789192 -0.000000407 0.002164181 -0.003074485 -0.000001080 0.005352907 -0.004277180 -0.000014291 0.070195907 0.023234805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.110720717222 -676.110720817103 -0.000000099881 -676.110679678466 0.000041138637 -676.110678770942 0.000000907525 -676.110679832402 -0.000001061460 -676.110679830385 0.000000002017 -676.110679842699 -0.000000012314 -676.110679843098 -0.000000000399 -676.110679843155 -0.000000000056 -676.110679843163 -0.000000000008 -676.110679843 10 6.732520509794e+02 -3.034855835584e+03 9.588402954160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 V V V V V V V V V V V V V V -18.783555 -18.759143 -18.756531 -14.112275 -14.096113 -14.072028 -14.060953 -10.059842 -10.038743 -10.030746 -10.009083 -9.995370 -9.943538 -1.010036 -0.996739 -0.968405 -0.964559 -0.912328 -0.861250 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2.058826 2.357740 2.485230 2.452348 2.231990 2.316114 2.502622 2.609235 2.645648 2.608408 2.588973 2.775157 2.761598 2.661099 2.720723 2.951875 2.726348 2.709355 2.627186 2.731707 2.787662 2.987646 2.757431 2.674701 2.906390 2.824289 2.668456 2.848667 2.861188 3.189387 2.911987 3.614009 3.798354 3.920937 4.933787 5.114638 5.185321 57.410189 57.398459 57.398693 57.404086 57.393667 57.391147 80.093873 80.072777 80.058322 80.069264 105.849799 105.846425 105.843345 6.732520509794D+02 PT555S Fri Mar 2 15:48:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C H H H H H H -0.203587 -0.205171 -0.136572 -0.448921 -0.413283 0.043681 -0.346223 0.431934 -0.413565 0.138893 0.192608 -0.323594 -0.011427 0.379396 0.251562 0.361122 0.228648 0.297099 0.177398 0.00000 -14.07203 -14.06095 -10.05984 -10.03874 -10.03075 -10.00908 -9.99537 -9.94354 -1.01004 -0.99674 -0.96841 -0.96456 -0.91233 -0.86125 -0.82389 -0.75295 -0.68198 -0.62461 -0.61328 -0.59278 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17 18 19 O O O N N N N C C C C C C H H H H H H -0.232664 -0.239547 -0.179113 -0.424036 -0.394774 0.021438 -0.325662 0.431518 -0.387712 0.138946 0.186433 -0.309350 -0.001951 0.388888 0.256857 0.366403 0.232483 0.302581 0.169264 0.00000 1.92948813e+00 -2.41017917e+00 3.57007888e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9043 -6.1261 0.0009 7.8473 -81.7729 -81.9171 -75.1613 -23.9517 0.0061 -0.0015 -2.1558 -2.3000 4.4558 -23.9517 0.0061 -0.0015 86.5855 -50.5817 -0.0102 33.4358 -29.6631 0.0160 -1.2743 4.9085 -0.0015 0.0004 -3381.7852 -852.3455 -70.9610 -550.8614 -0.0917 -15.2254 -0.0166 -0.1689 -0.0029 -782.1159 -568.7116 -144.4625 -0.0098 -0.0437 -1.2866 0 -676.1106798 9.297E-9 5.106E-4 -1.6027909,-1.7099588,3.3127497,-17.8075078,0.004535,-0.0010858 C01 [X(C6H6N4O3)] 1.9294881 -2.4101792 0.000357 @ -0.000011189 -0.001427146 0.000005088 0.000807546 0.000164417 -0.000040627 -0.000147687 -0.001023019 0.000091904 0.000272217 0.000351575 -0.000001956 -0.000791951 -0.000554305 -0.000023989 -0.000434002 0.000176313 0.000013030 0.000055449 -0.000664120 0.000040143 -0.000299267 -0.001103354 -0.000006567 0.000727520 0.000576626 -0.000035956 0.000364225 0.001850372 -0.000014140 -0.000818334 -0.000147897 0.000106245 0.000485598 0.000319427 0.000020932 0.000529087 0.001372710 -0.000243260 -0.000191006 -0.000055645 0.000000160 -0.000231191 -0.000065425 -0.000002835 0.000182656 0.000210025 0.000000256 -0.000215657 -0.000064601 -0.000004939 -0.000144903 0.000069178 0.000010714 -0.000139109 0.000014868 0.000085798 176.08919999999995 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000267387 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08919999999995 0 1 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17200.inp" -scrdir="/scratch/" chk=000267387-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 000267387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 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 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| 0.001854 0.000510 0.008847 0.002371 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.003525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.6528281934 142 336 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.689784 0.000000 6.283839 8.714623 0.000000 2.344998 4.105706 4.845165 0.000000 2.350499 2.340024 7.193928 2.350108 0.000000 4.853018 6.029166 2.855631 2.704758 4.906451 0.000000 6.171176 7.233942 2.368196 4.074719 6.262333 1.371383 0.000000 3.622060 3.655540 5.085110 1.391672 2.740999 2.382192 3.652268 0.000000 4.146604 2.430471 6.440664 2.416079 2.421322 3.659519 4.813626 1.384453 0.000000 1.257662 3.667920 6.043857 1.407814 1.407275 4.108326 5.475666 2.470228 2.888961 0.000000 3.690240 1.265186 7.479430 2.842682 1.429015 4.852655 6.109998 2.471403 1.462761 2.547231 0.000000 4.774912 4.921100 4.169064 2.431640 4.202420 1.316983 2.320477 1.464047 2.495068 3.764100 3.833712 0.000000 6.719805 8.451195 1.247349 4.915842 7.229371 2.422722 1.410300 4.804062 6.067253 6.249872 7.272686 3.617506 0.000000 2.578439 5.132492 3.952155 1.026787 3.287403 2.306503 3.596105 2.084893 3.329784 2.094138 3.869276 2.569130 4.196514 0.000000 5.237328 2.715299 6.910681 3.412673 3.414194 4.056432 4.999128 2.165622 1.090728 3.979679 2.196538 2.755697 6.353497 4.240364 0.000000 2.553962 2.531504 8.078320 3.273033 1.024975 5.899209 7.262211 3.765967 3.348129 2.070562 2.096163 5.227014 8.186041 4.130749 4.259386 0.000000 5.755059 5.078781 4.835059 3.419598 4.852859 2.147157 2.633955 2.202800 2.719305 4.659825 4.177055 1.103758 4.041431 3.664786 2.521114 5.866002 0.000000 6.943051 7.400757 3.253360 4.720530 6.740752 2.100332 1.033063 4.019844 4.977899 6.125725 6.375952 2.563688 2.100890 4.406832 4.935680 7.761453 2.419596 0.000000 7.822685 9.303246 2.090211 5.952027 8.231255 3.341410 2.070962 5.699958 6.884544 7.311361 8.167332 4.391186 1.114364 5.282320 7.037298 9.207351 4.586530 2.270781 0.000000 C6H6N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:9,12,13,8,11,10,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,11.1,12.1,13.1/rA:19O1O1O1NNN2NC3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s4;s8;s1s4s5;s2s5s9;s6s8;s3s7;s4;s9;s5;s12;s7;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.6900082 0.3659583 0.3008184 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= 4095 NPrTT= 21612 LenC2= 3668 LenP2D= 12825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -675.756836293881 -675.657252333578 0.099583960303 -675.866845188611 -0.209592855033 -672.902035956418 2.964809232194 -675.975775606330 -3.073739649912 -676.028378023117 -0.052602416787 -676.027421520549 0.000956502568 -676.108445473142 -0.081023952593 -676.110029486855 -0.001584013713 -676.110621708532 -0.000592221677 -676.110697657564 -0.000075949033 -676.110718179195 -0.000020521630 -676.110720039369 -0.000001860175 -676.110677279668 0.000042759701 -676.110676420368 0.000000859301 -676.110677457016 -0.000001036648 -676.110677459028 -0.000000002012 -676.110677477298 -0.000000018270 -676.110677479213 -0.000000001914 -676.110677479361 -0.000000000148 -676.110677479388 -0.000000000027 -676.110677479387 0.000000000000 -676.110677479 22 6.732520600197e+02 -3.034855866910e+03 9.588403012174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014677. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 8.96D+02 2.49D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 2.90D+02 3.85D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.48D+00 1.59D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.01D-03 4.90D-03. 52 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 3.48D-07 7.17D-05. 14 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.97D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 7.36D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.175 18.732 119.623 0.019 -0.001 41.298 464.286 121.611 287.139 0.039 -0.011 59.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.200S Fri Mar 2 15:50:49 2018 -18.78356 -18.75914 -18.75653 -14.11228 -14.09611 -14.07203 -14.06095 -10.05984 -10.03874 -10.03075 -10.00908 -9.99537 -9.94354 -1.01004 -0.99674 -0.96841 -0.96456 -0.91233 -0.86125 -0.82389 -0.75295 -0.68198 -0.62461 -0.61328 -0.59278 -0.56306 -0.54572 -0.50994 -0.48523 -0.46874 -0.44541 -0.43453 -0.43105 -0.41031 -0.39173 -0.37944 -0.37409 -0.36770 -0.36592 -0.33493 -0.28983 -0.26249 -0.25306 -0.24904 -0.24477 -0.23055 -0.22344 -0.13712 -0.06509 -0.04689 -0.03738 0.00621 0.04271 0.05194 0.06370 0.06971 0.07766 0.09886 0.11694 0.12985 0.13619 0.15177 0.17610 0.18445 0.19773 0.21800 0.23335 0.23401 0.24602 0.25047 0.25642 0.28224 0.28652 0.29459 0.30769 0.31377 0.32445 0.33846 0.35721 0.35893 0.37192 0.38168 0.39290 0.42522 0.43750 0.44903 0.45666 0.48364 0.49394 0.50617 0.52135 0.53354 0.54766 0.55034 0.57642 0.60201 0.62362 0.64320 0.69451 0.69904 0.70280 0.71799 0.74636 0.74908 0.76769 0.77396 0.78196 0.80636 0.82525 0.84263 0.86629 0.88203 0.92678 0.94237 0.95602 0.97913 0.99987 1.03948 1.05738 1.11272 1.17009 1.25060 1.29041 1.33770 1.40540 1.45081 1.58157 1.63071 1.68569 22.25349 22.34066 22.38048 22.45097 22.55390 22.67145 31.33482 31.42441 31.44935 31.47358 41.46830 41.52071 41.54369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C H H H H H H -0.232659 -0.239547 -0.179108 -0.424029 -0.394761 0.021450 -0.325668 0.431512 -0.387702 0.138922 0.186427 -0.309351 -0.001956 0.388886 0.256855 0.366402 0.232484 0.302580 0.169262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N N C C C C C C -0.232659 -0.239547 -0.179108 -0.035143 -0.028358 0.021450 -0.023088 0.431512 -0.130846 0.138922 0.186427 -0.076866 0.167305 0.00000 1.90169510e+00 -2.43215508e+00 3.56618004e-04 2.13175254e+02 1.87324349e+01 1.19623288e+02 1.90446251e-02 -1.09833536e-03 4.12984573e+01 -0.0001 0.0006 0.0009 3.9978 5.6392 9.1316 49.3258 65.1784 97.5596 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 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|A|A|A|A|A|A 49.3031 65.1772 97.5445 165.2022 174.2177 189.7875 217.9175 273.1038 300.3666 370.7170 385.8330 396.1783 504.3967 526.6337 579.1007 622.2158 654.0137 675.1669 699.9452 705.4931 759.0161 786.9933 799.0343 823.7571 909.3803 936.3108 958.1111 971.0521 997.2455 1034.7895 1146.4073 1189.0657 1212.8824 1314.7750 1320.2803 1344.8102 1367.7287 1384.3604 1482.5684 1505.3730 1556.6721 1606.3300 1645.0728 1662.9066 1678.9369 2943.5977 3040.5943 3204.9855 3370.8878 3496.1620 3528.8337 9.8359 9.1287 4.9639 7.9463 4.9544 10.2804 4.0084 3.0984 7.9722 9.5674 3.5196 8.6746 8.5424 6.2211 6.5089 2.7838 1.3174 2.8546 2.2077 6.2134 1.5423 1.5097 7.4375 1.6719 1.5631 4.3990 1.5969 3.5850 4.1938 3.1527 3.0096 2.6319 3.0136 1.7818 1.4993 2.4788 1.9133 1.2017 2.5763 2.1491 8.5700 6.3911 6.4137 5.8675 5.8220 1.0874 1.0905 1.0939 1.0766 1.0780 1.0772 0.0141 0.0228 0.0278 0.1278 0.0886 0.2182 0.1122 0.1362 0.4238 0.7747 0.3087 0.8022 1.2805 1.0166 1.2861 0.6350 0.3320 0.7667 0.6373 1.8221 0.5235 0.5509 2.7977 0.6684 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