Gaussian 09 GINC-KIMIK2072 CBGUSER 000075810 EM64L-G09RevD.01 9-Jun-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 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25407.inp" -scrdir="/scratch/" chk=000075810.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 000075810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 18 10 6 8 9 5 8 6 7 13 10 11 12 14 15 16 17 1.3566 0.9809 1.2247 1.3665 1.3672 1.4423 1.3724 1.3145 1.375 1.4708 1.0814 1.5154 1.0955 1.0957 1.0815 1.0926 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 10 6 6 8 5 4 4 6 3 3 5 5 5 5 10 10 11 3 3 4 3 3 3 15 15 16 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 8 9 9 8 6 7 7 5 13 13 10 11 12 11 12 12 4 14 14 15 16 17 16 17 17 2 7 7 111.9133 107.4398 126.3101 126.2501 104.7576 111.1667 120.6314 128.2017 104.8348 122.557 132.6082 111.8215 110.0226 110.1097 108.0981 108.2012 108.4962 111.8011 122.5513 125.6475 108.1272 109.1009 109.037 110.4297 110.4431 109.6636 123.2213 112.8251 123.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 9 9 6 6 9 9 6 6 6 8 8 8 8 8 5 5 4 4 7 7 4 4 4 6 6 6 5 5 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 2 7 5 13 5 13 4 14 4 14 15 16 17 15 16 17 6 7 3 14 3 13 3 13 10 11 12 10 11 12 1 2 1 2 1 2 0.8864 178.5556 -0.0098 -179.9784 179.8869 -0.0817 -0.0177 179.9056 -179.9145 0.0088 -91.0636 29.0724 148.821 88.8142 -151.0498 -31.3012 -0.0436 -179.933 0.0371 -179.8834 0.0333 179.9973 179.9121 -0.1238 90.0065 -30.1302 -149.668 -89.8622 150.0012 30.4633 176.9988 -5.3507 -61.7445 115.906 55.5647 -126.7848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2766 LenP2D= 10057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.44D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00052 0.00266 0.00926 0.01824 0.02266 0.02361 0.02430 0.03968 0.04623 0.04928 0.05676 0.06397 0.07508 0.07707 0.10220 0.14496 0.15106 0.15924 0.16021 0.16084 0.16177 0.16561 0.22644 0.23627 0.24295 0.24576 0.25173 0.28233 0.30019 0.31449 0.34005 0.34173 0.34479 0.34521 0.34612 0.35827 0.35995 0.39321 0.39914 0.42393 0.44951 0.48336 0.49873 0.51584 0.53961 0.62298 0.91155 RFO step: Lambda=-2.14739139D-08. 1 2 3 0.00124640 0.00000145 0.00000000 0.00000132 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65595 1.88155 2.36362 2.65115 2.63039 2.77298 2.66179 2.54564 2.64272 2.84259 2.05009 2.85993 2.09330 2.09290 2.05594 2.08617 2.08632 2.08265 1.90108 1.86736 2.20149 2.21433 1.83901 1.92188 2.07283 2.28847 1.84759 2.15161 2.28399 2.02617 1.92068 1.92037 1.87993 1.88119 1.82416 1.94894 2.14208 2.19217 1.93417 1.93498 1.90528 1.90014 1.89398 1.89441 2.11775 1.91950 2.24593 -0.00088 3.13972 -0.00038 -3.14122 -3.13950 0.00285 0.00029 -3.14147 3.13938 -0.00237 -1.04317 1.06893 -3.12820 2.10138 -2.06970 0.01635 -0.00018 -3.14114 -0.00007 -3.14149 0.00036 3.14111 3.14120 -0.00123 -3.13226 1.01053 -0.99044 0.01012 -2.13027 2.15195 3.13209 -0.01059 -0.98944 2.15107 0.96984 -2.17284 -0.00005 0.00001 0.00008 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00010 -0.00002 -0.00002 0.00000 0.00006 0.00002 0.00005 -0.00004 0.00001 -0.00005 0.00001 0.00008 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00000 -0.00007 -0.00003 0.00001 -0.00004 0.00004 0.00006 -0.00007 0.00000 0.00001 0.00003 -0.00002 0.00009 -0.00009 0.00000 0.00005 0.00016 0.00005 -0.00002 -0.00029 -0.00035 -0.00008 0.00001 0.00026 0.00035 -0.00168 -0.00168 -0.00175 -0.00209 -0.00208 -0.00215 -0.00004 -0.00001 0.00007 -0.00002 -0.00001 0.00007 -0.00004 0.00003 -0.00027 -0.00032 -0.00034 -0.00023 -0.00029 -0.00030 0.00050 0.00062 0.00058 0.00070 0.00051 0.00063 -0.00005 0.00002 0.00009 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00006 -0.00003 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00004 0.00004 0.00001 -0.00006 0.00003 -0.00005 0.00002 0.00002 0.00004 -0.00007 -0.00001 -0.00003 0.00004 0.00008 -0.00004 -0.00004 0.00005 -0.00005 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00008 0.00007 0.00001 0.00006 0.00026 0.00000 -0.00012 -0.00003 -0.00015 0.00004 0.00003 0.00008 0.00006 -0.00047 -0.00044 -0.00047 -0.00052 -0.00048 -0.00051 0.00007 -0.00012 -0.00006 -0.00005 -0.00004 0.00009 0.00018 0.00031 -0.00097 -0.00104 -0.00100 -0.00121 -0.00128 -0.00124 0.00031 0.00053 0.00033 0.00054 0.00030 0.00052 -0.00015 0.00001 0.00008 0.00000 0.00007 0.00000 0.00009 -0.00004 -0.00005 -0.00008 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00005 0.00001 0.00005 -0.00006 0.00002 -0.00006 0.00005 0.00004 0.00004 -0.00007 -0.00001 0.00003 0.00008 0.00007 -0.00011 -0.00007 0.00006 -0.00009 0.00003 0.00010 -0.00006 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00011 0.00042 0.00006 -0.00013 -0.00032 -0.00051 -0.00004 0.00004 0.00034 0.00041 -0.00215 -0.00212 -0.00222 -0.00260 -0.00257 -0.00267 0.00003 -0.00013 0.00001 -0.00007 -0.00005 0.00016 0.00013 0.00034 -0.00124 -0.00136 -0.00134 -0.00144 -0.00156 -0.00154 0.00081 0.00115 0.00091 0.00125 0.00081 0.00115 2.65580 1.88155 2.36370 2.65114 2.63046 2.77298 2.66189 2.54560 2.64267 2.84251 2.05010 2.85993 2.09329 2.09295 2.05594 2.08619 2.08631 2.08265 1.90114 1.86730 2.20150 2.21438 1.83895 1.92190 2.07277 2.28852 1.84762 2.15164 2.28392 2.02616 1.92072 1.92044 1.88001 1.88108 1.82409 1.94900 2.14198 2.19220 1.93428 1.93492 1.90526 1.90015 1.89399 1.89437 2.11776 1.91948 2.24595 -0.00078 3.14014 -0.00033 -3.14135 -3.13982 0.00234 0.00025 -3.14143 3.13972 -0.00196 -1.04532 1.06681 -3.13042 2.09878 -2.07227 0.01368 -0.00016 -3.14127 -0.00006 -3.14156 0.00030 3.14127 3.14134 -0.00088 -3.13351 1.00916 -0.99178 0.00868 -2.13183 2.15041 3.13290 -0.00944 -0.98853 2.15232 0.97065 -2.17169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.004922 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.307432e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 18 10 6 8 9 5 8 6 7 13 10 11 12 14 15 16 17 1.4055 0.9957 1.2508 1.4029 1.3919 1.4674 1.4086 1.3471 1.3985 1.5042 1.0849 1.5134 1.1077 1.1075 1.088 1.104 1.104 1.1021 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 10 6 6 8 5 4 4 6 3 3 5 5 5 5 10 10 11 3 3 4 3 3 3 15 15 16 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 18 8 9 9 8 6 7 7 5 13 13 10 11 12 11 12 12 4 14 14 15 16 17 16 17 17 2 7 7 108.9241 106.9916 126.1363 126.8719 105.3678 110.1158 118.7643 131.1199 105.8589 123.278 130.8631 116.0909 110.0469 110.0289 107.7122 107.7842 104.5168 111.666 122.732 125.602 110.8201 110.866 109.1648 108.8701 108.5169 108.5417 121.3381 109.9794 128.6825 -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 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 18 18 8 8 9 9 6 6 9 9 6 6 6 8 8 8 8 8 5 5 4 4 7 7 4 4 4 6 6 6 5 5 11 11 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 2 7 5 13 5 13 4 14 4 14 15 16 17 15 16 17 6 7 3 14 3 13 3 13 10 11 12 10 11 12 1 2 1 2 1 -0.0506 179.8927 -0.0219 -179.9785 -179.8802 0.1632 0.0165 -179.9929 179.8734 -0.136 -59.7692 61.2453 -179.2326 120.4002 -118.5853 0.9368 -0.0105 -179.9739 -0.0038 -179.9941 0.0203 179.9723 179.9777 -0.0703 -179.4656 57.8989 -56.7481 0.5801 -122.0555 123.2975 179.4555 -0.6065 -56.6908 123.2472 55.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.271712 0.000000 5.695866 4.260740 0.000000 4.507206 3.349180 2.220809 0.000000 3.679284 2.769613 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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 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13228 0.85945 0.95125 0.86559 1.02066 1.25277 1.20667 0.20996 0.48794 0.40849 1.13249 0.85919 0.97631 0.83631 1.28895 1.03022 1.07672 0.43582 0.35360 0.22161 1.15917 0.83109 0.84441 0.59744 1.00578 1.01958 1.09331 0.06376 0.10652 0.32329 1.15975 0.83032 0.88900 0.73569 0.96772 1.08048 0.89446 0.01365 0.27192 0.22325 1.17426 0.81412 0.76099 0.31002 0.91447 0.85816 0.85108 -0.09012 0.03787 0.13298 1.17424 0.81420 0.75145 0.46502 0.82734 0.95176 0.87174 0.04556 0.22662 0.23719 1.17414 0.81413 0.72880 0.66741 0.88431 0.94939 0.90509 0.10137 0.22353 0.16076 1.17428 0.81428 0.77493 0.39978 0.91972 0.82920 0.87717 0.15556 0.12200 0.20693 1.17418 0.81445 0.73918 0.69052 0.82455 0.92646 0.97232 0.10083 0.16786 0.20293 1.17462 0.81400 0.81273 0.19550 0.82255 0.74449 0.88756 0.07836 0.17945 0.11135 0.50641 0.21695 0.51062 0.24357 0.51559 0.20877 0.51703 0.22230 0.51529 0.23874 0.51414 0.24672 0.51412 0.24485 0.47802 0.14438 -2.5110 2.7240 1.5272 4.0072 -37.9465 -58.8307 -61.4956 -1.6763 0.8285 1.7464 14.8111 -6.0731 -8.7380 -1.6763 0.8285 1.7464 9.9613 8.8507 2.3493 0.5372 12.3890 -25.7611 -3.9122 -3.1389 2.2207 -3.2803 -1355.7048 -271.2998 -208.4424 55.0649 -86.9539 4.0769 -0.6255 5.0687 1.6183 -301.6949 -323.2853 -76.4016 0.4254 2.5499 2.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.316965 0.000000 5.805008 4.333270 0.000000 4.898477 4.385901 2.266431 0.000000 3.766767 2.980361 2.235214 1.408561 0.000000 4.489709 2.932762 1.402926 2.301015 1.398466 0.000000 2.391503 2.494199 3.720589 2.507177 1.504234 2.642964 0.000000 5.950619 4.979122 1.391944 1.347094 2.191897 2.246563 3.612301 0.000000 7.044263 5.284556 1.467396 3.681866 3.664325 2.559190 5.113681 2.557717 0.000000 1.405468 1.250775 4.451125 3.851937 2.560377 3.104615 1.513408 4.743022 5.650219 0.000000 2.599855 3.181947 4.286686 2.793652 2.152243 3.349154 1.107728 3.988310 5.694932 2.130148 0.000000 2.592176 3.188520 4.288510 2.785487 2.151854 3.354748 1.107517 3.984098 5.699373 2.130935 1.751769 0.000000 4.431894 2.432432 2.194391 3.363745 2.262260 1.084861 3.113228 3.285290 2.877003 3.037110 3.872627 3.882274 0.000000 6.982846 6.066372 2.181476 2.169031 3.251186 3.287331 4.613534 1.087958 2.872366 5.810807 4.896586 4.890557 4.281901 0.000000 7.217168 5.327503 2.126859 4.289617 4.099706 2.896844 5.460895 3.275747 1.103955 5.826370 6.201685 5.951186 2.959762 3.633541 0.000000 7.233815 5.348679 2.127490 4.284133 4.102923 2.906630 5.465996 3.266653 1.104033 5.841841 5.943976 6.211073 2.978733 3.618290 1.796102 0.000000 7.899888 6.281787 2.104677 3.974304 4.312937 3.432679 5.811948 2.665448 1.102090 6.530934 6.315684 6.313481 3.917803 2.532962 1.790559 1.790901 0.000000 0.995672 2.382249 6.395445 5.742292 4.513141 5.021126 3.260603 6.702982 7.526192 1.968346 3.515767 3.511419 4.757125 7.762731 7.616677 7.637394 8.453039 0.000000 3.3535659 0.7085082 0.5892602 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2754 LenP2D= 9969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.547852548158 -492.492242471718 0.055610076440 -492.692022472521 -0.199780000803 -492.650360104992 0.041662367529 -492.734307993560 -0.083947888568 -492.760730370275 -0.026422376715 -492.761488215224 -0.000757844949 -492.761575932060 -0.000087716836 -492.761581413490 -0.000005481430 -492.761644865418 -0.000063451927 -492.761644889381 -0.000000023963 -492.761645002700 -0.000000113320 -492.761645019783 -0.000000017083 -492.761645024311 -0.000000004527 -492.761645024505 -0.000000000194 -492.761645024522 -0.000000000017 -492.761645024519 0.000000000003 -492.761645025 17 4.913807707191e+02 -2.179446888149e+03 6.818865820244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052618. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.87915388e-01 1.07168781e+00 6.00855986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023426796 -0.003134784 0.023356159 -0.005284594 0.014653011 -0.038303341 -0.016058782 0.006354152 -0.009515622 0.018950882 -0.023983805 -0.002487959 0.022202303 -0.001782779 0.011270155 0.005656711 0.016999174 0.011127167 0.011627420 0.005860587 0.006886677 -0.029404843 -0.011814615 -0.015918547 -0.003233544 -0.000144445 0.002361089 -0.019260628 -0.012818320 0.012993598 0.002650731 -0.004673709 0.002851261 0.004373881 0.000692607 0.006660004 0.001354918 0.002736652 0.001150967 -0.003715898 -0.002250585 -0.002391777 -0.010493885 0.003210004 0.003941782 -0.002848740 0.005954360 -0.000747338 -0.005559101 0.000554829 -0.003781949 0.005616372 0.003587667 -0.009452327 0.038303341 0.012096491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -492.775877377733 -492.775953855853 -0.000076478120 -492.775953717499 0.000000138354 -492.775955792170 -0.000002074671 -492.775955721959 0.000000070211 -492.775955893504 -0.000000171545 -492.775955913769 -0.000000020265 -492.775955924222 -0.000000010452 -492.775955924511 -0.000000000289 -492.775955924631 -0.000000000120 -492.775955924630 0.000000000001 -492.775955925 11 4.905839450325e+02 -2.155847820535e+03 6.705357390602e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050297. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.811998 -18.771836 -14.059437 -13.980244 -10.043968 -9.949530 -9.946771 -9.924521 -9.922579 -9.922242 -1.019646 -0.939494 -0.933837 -0.812952 -0.718539 -0.678725 -0.645396 -0.570706 -0.525462 -0.513708 -0.471869 -0.445079 -0.430501 -0.421120 -0.419358 -0.396042 -0.377009 -0.370869 -0.361657 -0.352703 -0.337391 -0.335864 -0.279657 -0.237475 -0.232628 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-0.27154 -1.09204 0.08006 0.17772 -0.41486 0.04580 -0.29390 -0.94989 -1.56611 0.06969 -0.25393 -0.15870 -0.09446 0.01536 -0.08566 -0.38365 -0.11007 -0.24811 0.05199 -0.56602 0.07706 -0.02402 0.18257 0.31869 -0.01007 -0.04667 -0.02753 0.02738 -0.04880 0.03265 -0.00391 -0.00335 -0.00611 0.00552 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85936 0.95452 0.89399 1.01094 1.16654 1.26452 0.23751 0.38076 0.51357 1.13253 0.85918 0.97608 0.85548 1.28348 1.07615 1.01826 0.44230 0.22886 0.37599 1.15924 0.83106 0.83833 0.65248 0.98020 0.98840 1.11006 0.05962 0.07570 0.40105 1.15983 0.83027 0.88783 0.77750 0.92000 1.09929 0.88474 -0.04267 0.29735 0.30128 1.17435 0.81421 0.75686 0.37529 0.88788 0.85168 0.84176 -0.11081 -0.00416 0.24227 1.17433 0.81416 0.75117 0.51157 0.78346 0.97024 0.85556 0.00364 0.20175 0.25423 1.17418 0.81416 0.72729 0.66303 0.88136 0.88510 0.95003 0.09557 0.13799 0.20844 1.17437 0.81432 0.77567 0.41364 0.93409 0.80647 0.84421 0.15551 0.10399 0.22722 1.17423 0.81447 0.73636 0.70348 0.83099 0.90658 0.96061 0.12017 0.15833 0.20728 1.17472 0.81396 0.81077 0.24260 0.80466 0.89974 0.70497 0.06737 0.09687 0.17637 0.50083 0.22479 0.50085 0.22460 0.50687 0.18623 0.51298 0.22854 0.50993 0.24452 0.50994 0.24443 0.51068 0.25594 0.47337 0.15090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.414084 -0.248322 -0.096155 -0.115445 0.170680 -0.320108 -0.537157 -0.249483 -0.612499 0.207966 0.274383 0.274556 0.306902 0.258484 0.245550 0.245630 0.233373 0.375731 0.00000 -7.68944943e-01 8.15790956e-01 -2.06611331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9545 2.0735 -0.5252 2.8975 -38.1563 -64.1461 -59.4321 -1.7311 1.6952 1.0918 15.7552 -10.2346 -5.5206 -1.7311 1.6952 1.0918 -1.2396 -6.4949 -28.8441 0.2355 20.8235 -12.0914 8.8617 -2.9917 -12.0143 3.4567 -1421.9108 -484.0896 -98.0658 72.5710 -53.2495 -80.3522 32.0185 -55.0943 22.8299 -321.1073 -318.4443 -89.8774 15.8786 -14.7534 -24.1945 0 -492.7759559 8.57E-9 2.72E-5 11.713603,-7.6091645,-4.1044385,-1.2870464,1.2603657,0.8117228 C01 [X(C6H8N2O2)] -0.7689449 0.815791 -0.2066113 @ -0.000054639 0.000006612 -0.000001643 -0.000015547 0.000078611 -0.000004682 -0.000022295 0.000026176 -0.000016443 -0.000020935 -0.000047655 0.000004752 0.000016974 0.000071931 -0.000025575 -0.000002912 -0.000025350 0.000021847 -0.000025010 0.000016248 0.000012753 0.000035159 -0.000016341 0.000010754 0.000009834 0.000000979 0.000009422 0.000062534 -0.000108273 -0.000003792 0.000003188 -0.000006819 0.000005393 0.000006986 -0.000007517 0.000002444 0.000009655 -0.000003753 -0.000009384 -0.000003549 0.000005519 -0.000004396 -0.000002480 0.000001368 -0.000000656 0.000000022 0.000002741 -0.000003737 0.000000716 0.000000574 -0.000001761 0.000002299 0.000004948 0.000004701 132.07639999999998 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000075810 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26480.inp" -scrdir="/scratch/" chk=000075810-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 000075810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000103 0.000034 0.033367 0.010906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.116014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.9521948450 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.316965 0.000000 5.805008 4.333270 0.000000 4.898477 4.385900 2.266431 0.000000 3.766767 2.980360 2.235214 1.408561 0.000000 4.489709 2.932762 1.402926 2.301015 1.398466 0.000000 2.391504 2.494198 3.720589 2.507177 1.504234 2.642964 0.000000 5.950620 4.979121 1.391944 1.347094 2.191898 2.246563 3.612301 0.000000 7.044263 5.284555 1.467396 3.681866 3.664325 2.559189 5.113680 2.557717 0.000000 1.405468 1.250775 4.451125 3.851937 2.560377 3.104616 1.513408 4.743023 5.650219 0.000000 2.599856 3.181946 4.286685 2.793651 2.152242 3.349153 1.107728 3.988309 5.694932 2.130148 0.000000 2.592176 3.188520 4.288510 2.785487 2.151854 3.354749 1.107517 3.984098 5.699373 2.130935 1.751769 0.000000 4.431894 2.432431 2.194391 3.363745 2.262260 1.084861 3.113228 3.285290 2.877003 3.037111 3.872627 3.882274 0.000000 6.982847 6.066372 2.181476 2.169032 3.251187 3.287332 4.613534 1.087958 2.872367 5.810808 4.896586 4.890558 4.281901 0.000000 7.217168 5.327503 2.126859 4.289617 4.099705 2.896843 5.460894 3.275747 1.103955 5.826370 6.201685 5.951186 2.959762 3.633541 0.000000 7.233816 5.348678 2.127490 4.284132 4.102923 2.906629 5.465996 3.266652 1.104032 5.841842 5.943975 6.211073 2.978733 3.618289 1.796102 0.000000 7.899889 6.281787 2.104677 3.974305 4.312938 3.432679 5.811949 2.665448 1.102091 6.530935 6.315684 6.313482 3.917803 2.532962 1.790559 1.790900 0.000000 0.995672 2.382249 6.395445 5.742292 4.513140 5.021127 3.260603 6.702982 7.526192 1.968345 3.515767 3.511418 4.757125 7.762731 7.616677 7.637394 8.453040 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,7,6,8,5,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.2,10.1/rA:18OO1NN2C3C3CC3CC3HHHHHHHH/rB:;;;s4;s3s5;s5;s3s4;s3;s1s2s7;s7;s7;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 3.3535668 0.7085082 0.5892602 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= 2926 NPrTT= 15112 LenC2= 2754 LenP2D= 9969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.578178899315 -492.518587663108 0.059591236207 -492.706112248543 -0.187524585435 -492.656403670367 0.049708578176 -492.753511393328 -0.097107722961 -492.774506454793 -0.020995061464 -492.775774062822 -0.001267608029 -492.775892440905 -0.000118378083 -492.775899521941 -0.000007081036 -492.775925333620 -0.000025811679 -492.775925280171 0.000000053448 -492.775925474131 -0.000000193959 -492.775925494510 -0.000000020380 -492.775925511102 -0.000000016591 -492.775925512837 -0.000000001735 -492.775925512845 -0.000000000008 -492.775925512847 -0.000000000002 -492.775925512851 -0.000000000004 -492.775925513 18 4.905842096911e+02 -2.155848656805e+03 6.705363267557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24050489. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24042963. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.48D+02 7.10D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 5.69D+01 1.68D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 2.47D-01 6.94D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 1.64D-04 1.80D-03. 38 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 2.23D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 9.36D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 3.61D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.812 3.893 85.818 0.012 -0.038 44.797 167.508 17.717 183.155 0.051 -0.149 68.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383.600S Fri Jun 9 13:42:36 2017 -18.81199 -18.77182 -14.05942 -13.98025 -10.04395 -9.94953 -9.94676 -9.92450 -9.92255 -9.92224 -1.01964 -0.93949 -0.93383 -0.81295 -0.71854 -0.67872 -0.64539 -0.57070 -0.52546 -0.51370 -0.47186 -0.44507 -0.43049 -0.42111 -0.41935 -0.39604 -0.37700 -0.37086 -0.36165 -0.35270 -0.33738 -0.33586 -0.27965 -0.23746 -0.23262 -0.21190 -0.19873 -0.05392 -0.01406 0.01987 0.03709 0.07449 0.07993 0.10709 0.11491 0.12469 0.13319 0.15244 0.15431 0.16966 0.18081 0.18833 0.20079 0.21117 0.21764 0.22930 0.25044 0.26300 0.27826 0.29477 0.31613 0.32318 0.33885 0.34388 0.35325 0.36509 0.38872 0.41033 0.42194 0.43764 0.45358 0.46965 0.48204 0.49650 0.51565 0.54727 0.60557 0.60586 0.61352 0.62170 0.65581 0.67826 0.71697 0.76078 0.79148 0.79182 0.82300 0.84467 0.86689 0.88335 0.89421 0.94127 0.98549 1.01706 1.04074 1.04282 1.09003 1.09356 1.11845 1.15312 1.28598 1.38623 1.44104 1.47666 1.55457 1.69955 22.35674 22.46089 22.47263 22.52736 22.62850 22.68491 31.45102 31.55576 41.45043 41.52380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.414110 -0.248408 -0.096223 -0.115505 0.170806 -0.320102 -0.537147 -0.249371 -0.612497 0.208075 0.274364 0.274541 0.306870 0.258439 0.245551 0.245634 0.233358 0.375724 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 C C C C C C -0.038386 -0.248408 -0.096223 -0.115505 0.170806 -0.013232 0.011758 0.009068 0.112046 0.208075 0.00000 -7.13655023e-01 -8.88896087e-01 2.59437131e-03 1.06812494e+02 3.89339369e+00 8.58179745e+01 1.20612832e-02 -3.75593525e-02 4.47971079e+01 -15.0960 -7.0326 -1.9103 -0.0010 -0.0005 -0.0004 33.5401 41.2256 77.2718 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 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 32.9829 41.0796 77.2705 128.2758 162.9676 271.7643 281.7187 348.0044 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