Gaussian 09 GINC-KIMIK2123 CBGUSER 000080511 EM64L-G09RevD.01 11-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 76.0562 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13402.inp" -scrdir="/scratch/" chk=000080511.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 000080511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 4 6 13 5 17 18 4 5 7 8 9 10 11 12 14 15 16 1.4579 1.4562 1.0196 1.4587 1.0192 1.0192 1.5302 1.5297 1.0983 1.0984 1.0969 1.0972 1.0954 1.0951 1.0944 1.0948 1.095 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 A30 4 4 6 5 5 17 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 11 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 13 13 17 18 18 5 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 110.898 109.5938 109.3774 109.683 109.3353 106.272 112.9654 109.1238 109.1794 109.3962 109.262 106.7214 111.9731 109.7229 109.9519 108.7072 108.8111 107.562 110.1891 109.4759 109.1043 110.1854 110.0341 107.8078 109.426 111.2603 111.5742 107.4544 107.8629 109.1181 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 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 6 6 6 13 13 13 4 4 4 13 13 13 17 17 17 18 18 18 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 9 10 3 9 10 14 15 16 14 15 16 3 11 12 3 11 12 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 179.1186 -60.0803 58.0289 58.2617 179.0628 -62.828 179.4407 60.8535 -61.2708 -59.5746 -178.1618 59.7139 -60.7832 60.5491 178.31 -176.944 -55.6117 62.1492 -179.2276 59.3844 -57.4807 58.8553 -62.5327 -179.3979 -57.442 -178.8301 64.3048 -179.304 59.7876 -58.9554 -57.5401 -178.4486 62.8085 58.9571 -61.9514 179.3056 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= 1830 NPrTT= 8940 LenC2= 1780 LenP2D= 6560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00381 0.00393 0.00592 0.00929 0.02005 0.02653 0.03543 0.04320 0.04552 0.04858 0.05559 0.05687 0.07070 0.07614 0.08387 0.09336 0.09579 0.11871 0.12223 0.12695 0.12772 0.15947 0.15979 0.16042 0.16133 0.16987 0.21827 0.22166 0.22728 0.24046 0.29431 0.29796 0.33631 0.33884 0.34000 0.34063 0.34083 0.34222 0.34251 0.34337 0.34421 0.37267 0.37877 0.40685 0.44436 0.44587 0.44658 RFO step: Lambda=-1.05581049D-08. 1 2 0.00039167 0.00000017 0.00000126 0.00000125 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 A29 A30 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 2.79136 2.78474 1.94425 2.79209 1.93778 1.93606 2.91143 2.91408 2.08692 2.10271 2.09607 2.12153 2.11539 2.09274 2.08748 2.09060 2.11492 2.00153 1.94268 1.95780 1.98373 1.99920 1.95175 1.96832 1.91374 1.90518 1.90567 1.90226 1.86585 1.93787 1.88280 1.96537 1.90879 1.90982 1.85666 1.92931 1.98730 1.88386 1.89836 1.90052 1.86172 1.91590 1.91059 1.99817 1.87541 1.88704 1.87252 3.14071 -1.05121 0.99225 0.89472 2.98599 -1.25374 -3.11035 1.11826 -0.98463 -0.87195 -2.92652 1.25377 -1.03278 1.11021 -3.10962 2.97682 -1.16338 0.89998 -3.13613 1.07134 -0.95603 1.01955 -1.05617 -3.08354 -1.01905 -3.09477 1.16105 3.13445 0.94047 -1.08202 -1.01668 3.07252 1.05004 1.01572 -1.17827 3.08243 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00011 0.00009 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00003 -0.00005 -0.00005 -0.00003 0.00009 0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00005 0.00000 -0.00004 -0.00005 -0.00001 0.00007 0.00008 -0.00004 -0.00023 -0.00019 -0.00025 -0.00024 -0.00020 -0.00026 0.00001 -0.00002 0.00007 0.00000 -0.00003 0.00006 -0.00083 -0.00084 -0.00088 -0.00079 -0.00081 -0.00085 0.00014 0.00018 0.00011 0.00014 0.00018 0.00011 0.00011 0.00014 0.00008 -0.00036 -0.00032 -0.00035 -0.00034 -0.00030 -0.00033 -0.00032 -0.00028 -0.00031 0.00010 0.00001 0.00002 0.00008 0.00002 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00006 0.00009 0.00010 0.00009 0.00002 -0.00003 0.00003 -0.00006 -0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00014 0.00015 0.00018 0.00011 0.00012 0.00015 -0.00031 -0.00031 -0.00031 -0.00028 -0.00027 -0.00027 -0.00018 -0.00013 -0.00016 -0.00046 -0.00041 -0.00045 0.00026 0.00026 0.00024 0.00015 0.00015 0.00013 0.00022 0.00022 0.00020 -0.00003 -0.00004 -0.00009 0.00008 0.00007 0.00001 0.00000 -0.00001 -0.00007 0.00012 -0.00001 0.00002 0.00007 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00018 0.00009 0.00004 -0.00006 0.00001 -0.00007 -0.00002 -0.00008 -0.00004 -0.00002 0.00011 0.00004 0.00000 -0.00001 -0.00005 -0.00008 0.00006 0.00008 0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00008 -0.00005 -0.00009 -0.00003 -0.00007 -0.00013 -0.00007 -0.00011 -0.00030 -0.00033 -0.00023 -0.00028 -0.00031 -0.00021 -0.00100 -0.00097 -0.00104 -0.00126 -0.00123 -0.00130 0.00040 0.00044 0.00035 0.00029 0.00032 0.00024 0.00033 0.00036 0.00027 -0.00039 -0.00036 -0.00045 -0.00027 -0.00023 -0.00032 -0.00032 -0.00029 -0.00038 2.79148 2.78473 1.94426 2.79216 1.93778 1.93607 2.91138 2.91411 2.08691 2.10270 2.09607 2.12150 2.11538 2.09272 2.08745 2.09063 2.11492 2.00152 1.94268 1.95783 1.98375 1.99918 1.95193 1.96841 1.91378 1.90511 1.90568 1.90219 1.86583 1.93779 1.88276 1.96535 1.90890 1.90986 1.85666 1.92930 1.98725 1.88378 1.89843 1.90059 1.86173 1.91587 1.91056 1.99816 1.87546 1.88712 1.87248 3.14061 -1.05124 0.99218 0.89458 2.98592 -1.25385 -3.11065 1.11794 -0.98487 -0.87223 -2.92682 1.25355 -1.03378 1.10924 -3.11066 2.97556 -1.16460 0.89868 -3.13573 1.07177 -0.95568 1.01984 -1.05584 -3.08330 -1.01872 -3.09440 1.16133 3.13406 0.94011 -1.08247 -1.01694 3.07229 1.04971 1.01539 -1.17857 3.08205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001907 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.360468e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 4 6 13 5 17 18 4 5 7 8 9 10 11 12 14 15 16 1.4771 1.4736 1.0289 1.4775 1.0254 1.0245 1.5407 1.5421 1.1044 1.1127 1.1092 1.1227 1.1194 1.1074 1.1046 1.1063 1.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 6 5 5 17 4 4 4 5 5 7 1 1 1 3 3 9 2 2 2 3 3 11 1 1 1 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 13 13 17 18 18 5 7 8 7 8 8 3 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 114.679 111.3075 112.1735 113.6594 114.546 111.8273 112.7764 109.649 109.1586 109.1866 108.9912 106.9055 111.0318 107.8763 112.6073 109.3653 109.4244 106.3785 110.5413 113.8641 107.9372 108.7683 108.8915 106.6688 109.7727 109.4686 114.487 107.4532 108.1196 107.2877 -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 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 6 6 6 13 13 13 4 4 4 13 13 13 17 17 17 18 18 18 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 9 10 3 9 10 14 15 16 14 15 16 3 11 12 3 11 12 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 179.9492 -60.2297 56.8516 51.2635 171.0846 -71.8341 -178.21 64.0718 -56.4154 -49.959 -167.6772 71.8357 -59.1739 63.6102 -178.1681 170.5593 -66.6566 51.5651 -179.687 61.3832 -54.7765 58.4159 -60.5139 -176.6736 -58.3872 -177.317 66.5233 179.591 53.8847 -61.995 -58.2513 176.0424 60.1627 58.1962 -67.5101 -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 76.0562 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.928357 0.000000 2.477192 2.451166 0.000000 1.457883 3.825611 1.530224 0.000000 3.842208 1.458727 1.529734 2.551144 0.000000 1.456202 6.187563 3.771862 2.400104 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15937 0.83097 0.84058 0.74470 0.90020 1.01391 1.13631 0.06098 0.24478 0.33007 1.15942 0.83098 0.84753 0.78831 0.91818 1.01642 1.12393 0.15097 0.27278 0.40911 1.17426 0.81419 0.72804 0.59246 0.86072 0.88439 0.93192 0.06514 0.14661 0.17763 1.17430 0.81425 0.73313 0.60260 0.83624 0.86932 0.94372 0.02673 0.11987 0.25617 1.17429 0.81430 0.73288 0.60378 0.81999 0.88206 0.94488 0.05751 0.12945 0.25561 1.17424 0.81437 0.73544 0.67053 0.84607 0.91062 0.94635 0.12516 0.19320 0.23113 0.51232 0.24226 0.51902 0.30957 0.52027 0.26723 0.52276 0.30343 0.52429 0.29507 0.52101 0.26460 0.51382 0.24403 0.51780 0.25318 0.51699 0.25539 0.52035 0.28982 0.51130 0.24119 0.51242 0.22888 -0.0050 1.5606 2.5498 2.9894 -36.5184 -40.2835 -39.0081 2.3072 2.8999 -3.9931 2.0849 -1.6802 -0.4047 2.3072 2.8999 -3.9931 8.4709 -4.2142 -1.9042 1.8044 10.8331 18.6265 0.5917 -0.8506 1.4192 -0.9322 -1075.3150 -121.4614 -70.6184 52.3857 51.6301 5.1822 -2.5579 0.0803 -1.0109 -218.1998 -211.1628 -27.9924 -23.9281 -0.6525 -0.8175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.969637 0.000000 2.487770 2.481916 0.000000 1.477123 3.862924 1.540662 0.000000 3.867809 1.477509 1.542065 2.567317 0.000000 1.473619 6.290630 3.835331 2.484181 5.050065 0.000000 2.728462 2.712288 1.104352 2.176573 2.171846 4.117946 0.000000 2.724019 2.712174 1.112704 2.176456 2.175509 4.112139 1.781114 0.000000 2.101919 4.178710 2.176521 1.109191 2.822882 2.724448 2.510547 3.092983 0.000000 2.171918 4.147043 2.187339 1.122665 2.776907 2.778468 3.102288 2.556128 1.786885 0.000000 4.133449 2.185039 2.177578 2.758585 1.119416 5.142881 3.089971 2.550375 3.108691 2.494361 0.000000 4.176017 2.101730 2.170301 2.820167 1.107428 5.211259 2.494388 3.086373 2.622485 3.130849 1.786243 0.000000 1.028852 5.029616 2.653378 2.084441 4.110462 2.091532 2.947878 2.449616 2.972358 2.565830 4.330165 4.649279 0.000000 2.119705 7.089009 4.607257 3.426780 5.949975 1.104645 4.754390 4.735406 3.728506 3.780424 6.101827 6.167569 2.389973 0.000000 2.117109 6.545387 4.180494 2.777102 5.247000 1.106298 4.339228 4.703344 2.552731 3.173106 5.408270 5.172114 2.985500 1.782469 0.000000 2.188893 6.585546 4.233672 2.801899 5.271120 1.119167 4.756706 4.422036 3.122799 2.628264 5.121561 5.489167 2.597966 1.800484 1.792289 0.000000 5.123171 1.025431 2.735457 4.175856 2.109631 6.493432 3.046204 2.529797 4.716664 4.382334 2.561229 2.990591 4.974526 7.209229 6.905698 6.745929 0.000000 5.875589 1.024521 3.403355 4.665738 2.119047 7.136252 3.627416 3.701283 4.844060 4.853074 2.590593 2.407111 5.997295 7.988466 7.314901 7.380589 1.697757 0.000000 16.1996918 1.1492296 1.1083515 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= 83 83 83 83 83 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 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= 1830 NPrTT= 8940 LenC2= 1773 LenP2D= 6525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.21D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.542976180943 -268.591509983593 -0.048533802650 -268.719912508604 -0.128402525011 -268.721216689214 -0.001304180611 -268.723012933418 -0.001796244204 -268.723018997641 -0.000006064223 -268.723021266058 -0.000002268418 -268.723192770699 -0.000171504640 -268.723192801395 -0.000000030696 -268.723192812472 -0.000000011077 -268.723192817275 -0.000000004804 -268.723192817400 -0.000000000125 -268.723192817407 -0.000000000007 -268.723192817 13 2.677322739995e+02 -1.121746766883e+03 3.369820754624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7323283. IVT= 40930 IEndB= 40930 NGot= 4160749568 MDV= 4154334404 LenX= 4154334404 LenY= 4154326907 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98182958e-03 6.13981468e-01 1.00315223e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000680473 -0.004661920 -0.011137424 0.012805404 -0.005420999 -0.003002526 -0.002040729 0.002511825 -0.004717437 0.012336636 -0.004244413 -0.000453170 -0.008261351 -0.002031162 0.000324474 -0.009346648 -0.007139071 -0.000998440 0.001051888 -0.002227532 -0.003601561 0.000779353 -0.005386702 0.007096673 -0.002579583 0.003403976 -0.005644252 0.002175472 0.013813660 0.010144459 -0.008625127 0.012107163 0.009324376 -0.000930877 0.003588897 -0.006205447 0.001721444 -0.009719568 0.004800780 -0.006651856 -0.003469905 -0.000462825 0.000957376 0.003505568 -0.004747103 -0.004954360 0.012867822 0.009041153 -0.000684903 -0.011382869 0.005761557 0.011567389 0.003885229 -0.005523286 0.013813660 0.006664662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -268.730466182491 -268.730489113049 -0.000022930558 -268.730489024312 0.000000088736 -268.730489363187 -0.000000338875 -268.730489375336 -0.000000012149 -268.730489375965 -0.000000000629 -268.730489376024 -0.000000000059 -268.730489376028 -0.000000000003 -268.730489376 8 2.673059142286e+02 -1.114968903840e+03 3.339246947476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322586. IVT= 40930 IEndB= 40930 NGot= 4160749568 MDV= 4154334404 LenX= 4154334404 LenY= 4154326907 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -13.971277 -13.965338 -9.914442 -9.910594 -9.904468 -9.883027 -0.810115 -0.789737 -0.679962 -0.605102 -0.555692 -0.522352 -0.436901 -0.429623 -0.398974 -0.388820 -0.377660 -0.361813 -0.333057 -0.317530 -0.298755 -0.295120 -0.280927 -0.168671 -0.155730 0.065195 0.074925 0.098621 0.111655 0.119337 0.131850 0.145942 0.155335 0.171225 0.174779 0.183467 0.199185 0.208351 0.215909 0.225463 0.244854 0.248748 0.260171 0.270837 0.308278 0.322908 0.336208 0.348336 0.371191 0.380599 0.401109 0.438052 0.468933 0.484764 0.521170 0.570373 0.601958 0.666280 0.724072 0.803373 0.829138 0.888206 0.899563 0.947291 0.970553 0.983182 1.005510 1.016408 1.021350 1.073239 1.081279 1.140020 1.147954 1.183095 1.198539 1.272849 1.408748 1.520440 22.499228 22.563918 22.613863 22.665724 31.469241 31.509141 22.049792 22.050169 15.960489 15.959587 15.958786 15.957395 1.752761 1.783383 1.484591 1.512396 1.512785 1.269422 1.203704 1.066538 1.187665 1.280714 1.228858 1.130680 1.074516 1.199488 1.229122 1.478338 1.080535 1.597755 1.643489 1.105802 1.215653 1.167489 1.063148 1.246685 1.061449 1.061172 1.226618 0.989973 1.291479 1.000475 1.197075 1.257715 1.448623 1.920698 1.610153 1.335350 1.227126 1.387802 1.158689 1.371253 1.458502 1.752688 2.180293 1.432141 1.635012 2.590465 2.039468 2.343445 2.387100 2.097696 2.129681 2.144168 2.267535 2.403363 2.464345 2.944281 3.054287 3.259146 2.786462 3.007042 3.084197 2.721739 2.536832 2.560548 2.542918 2.625979 2.631747 2.594377 2.634950 3.019359 3.335294 3.287569 57.405833 57.396480 57.398348 57.377713 80.073842 80.073069 2.673059142286D+02 PT351.600S 2017-06-11T23:00:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.261867 -0.517624 -0.375354 -0.376314 -0.414755 -0.647090 0.245418 0.171408 0.212505 0.173807 0.180640 0.214391 0.242145 0.229019 0.227622 0.189837 0.247515 0.258697 0.00000 -9.88303 -0.81012 -0.78974 -0.67996 -0.60510 -0.55569 -0.52235 -0.43690 -0.42962 -0.39897 -0.38882 -0.37766 -0.36181 -0.33306 -0.31753 -0.29875 -0.29512 -0.28093 -0.16867 -0.15573 0.06519 0.07492 0.09862 0.11166 0.11934 0.13185 0.14594 0.15533 0.17122 0.17478 0.18347 0.19918 0.20835 0.21591 0.22546 0.24485 0.24875 0.26017 0.27084 0.30828 0.32291 0.33621 0.34834 0.37119 0.38060 0.40111 0.43805 0.46893 0.48476 0.52117 0.57037 0.60196 0.66628 0.72407 0.80337 0.82914 0.88821 0.89956 0.94729 0.97055 0.98318 1.00551 1.01641 1.02135 1.07324 1.08128 1.14002 1.14795 1.18309 1.19854 1.27285 1.40875 1.52044 22.49923 22.56392 22.61386 22.66572 31.46924 31.50914 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 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 -13.97128 -13.96534 -9.91444 -9.91059 -9.90447 -9.88303 -0.81012 -0.78974 -0.67996 -0.60510 -0.55569 -0.52235 -0.43690 -0.42962 -0.39897 -0.38882 -0.37766 -0.36181 -0.33306 -0.31753 -0.29875 -0.29512 -0.28093 -0.16867 -0.15573 0.06519 0.07492 0.09862 0.11166 0.11934 0.13185 0.14594 0.15533 0.17122 0.17478 0.18347 0.19918 0.20835 0.21591 0.22546 0.24485 0.24875 0.26017 0.27084 0.30828 0.32291 0.33621 0.34834 0.37119 0.38060 0.40111 0.43805 0.46893 0.48476 0.52117 0.57037 0.60196 0.66628 0.72407 0.80337 0.82914 0.88821 0.89956 0.94729 0.97055 0.98318 1.00551 1.01641 1.02135 1.07324 1.08128 1.14002 1.14795 1.18309 1.19854 1.27285 1.40875 1.52044 22.49923 22.56392 22.61386 22.66572 31.46924 31.50914 0.59309 0.00013 0.00000 0.00000 0.00000 0.00000 -0.10900 0.02351 0.02567 0.02175 -0.05214 -0.00809 0.00518 -0.01659 0.00962 -0.01307 -0.00660 0.00191 0.00254 -0.00086 -0.01150 -0.00359 -0.00056 0.00948 0.03372 0.03550 -0.05222 0.01101 -0.01098 0.03062 -0.00206 -0.00833 -0.01387 0.00279 -0.00081 0.01410 -0.00536 0.01385 0.00666 -0.02240 -0.00273 -0.02632 -0.00051 -0.00755 -0.00703 0.00124 -0.00435 -0.00571 0.04242 0.00841 -0.02618 -0.01237 0.00140 0.00389 -0.00055 -0.00942 0.00287 0.00706 0.01251 0.02051 0.02034 0.02477 -0.00801 -0.00110 0.04657 0.00024 0.01034 -0.05676 -0.02192 0.00941 0.00532 0.01942 -0.01802 0.02361 0.01210 -0.04631 0.07399 -0.08693 -0.00902 -0.00437 -0.00324 0.00196 -0.46665 -1.69838 0.44319 0.00011 0.00001 0.00005 0.00003 0.00001 -0.13966 0.03012 0.03305 0.02806 -0.06737 -0.01049 0.00682 -0.02172 0.01252 -0.01710 -0.00853 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0.13134 -0.03778 0.01979 0.01217 0.04756 0.05261 0.08494 -0.03028 0.03968 -0.01682 -0.06034 -0.05641 -0.00103 0.00900 0.04364 0.02961 0.00118 0.09894 0.03018 -0.02710 0.00428 -0.03276 0.03468 0.02603 -0.02683 0.00566 -0.03819 -0.03062 0.04875 0.03126 -0.04673 0.04899 0.01494 -0.01350 0.01228 0.00746 -0.03742 -0.18240 -0.05305 -0.15751 -0.05058 0.06841 0.07622 -0.16814 -0.19855 0.05561 -0.12864 0.14306 -0.93707 -0.57604 -0.24383 -0.23609 -0.54381 -0.01074 -0.07853 -0.06632 -0.10041 0.00488 0.07944 0.07698 0.33955 0.48305 0.12915 0.00639 -0.00128 -0.00621 -0.00356 -0.00460 0.00652 0.00006 0.00153 0.00028 0.00077 0.00028 0.00115 -0.00264 0.00770 -0.02090 -0.02445 -0.02008 0.00001 0.14243 -0.01033 0.00193 0.09899 -0.02758 0.02217 0.00586 0.04377 0.03804 0.10451 -0.02114 0.02665 -0.02481 -0.63604 -0.56816 0.05572 0.51380 0.58087 0.77844 0.05168 1.32858 0.06816 -0.40251 -0.03786 -0.08119 -0.24418 0.07854 -0.55099 0.33862 0.10622 -0.33846 0.34043 0.12174 -0.18040 0.10892 -0.06667 0.05577 0.10538 -0.25270 -0.26074 -0.41781 -0.53745 -0.25760 -0.22321 0.59933 0.70354 -0.81166 -0.56273 -1.08642 -0.16399 -0.08268 1.80114 0.70584 0.23425 0.59674 0.26225 -0.03515 0.12513 0.08514 0.06375 0.03430 -0.46035 -0.49363 -0.26807 0.08339 0.04601 -0.05294 0.00516 -0.01898 -0.02727 -0.06859 0.01429 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15935 0.83106 0.83449 0.74321 0.89082 0.98674 1.16516 0.07493 0.22800 0.38173 1.15931 0.83121 0.83228 0.76694 0.91541 1.02714 1.13223 0.17132 0.30774 0.42723 1.17430 0.81421 0.72753 0.60143 0.85387 0.87813 0.92621 0.05788 0.14501 0.19332 1.17436 0.81429 0.73186 0.61404 0.82361 0.86238 0.93341 0.02972 0.12115 0.23851 1.17436 0.81434 0.73105 0.61217 0.80727 0.87185 0.93534 0.05545 0.13336 0.23218 1.17429 0.81443 0.73349 0.67807 0.82597 0.91037 0.93673 0.11510 0.20072 0.23576 0.51031 0.24586 0.51321 0.31815 0.51547 0.28006 0.51219 0.31954 0.51440 0.31287 0.51612 0.27875 0.50649 0.24456 0.51309 0.26626 0.51303 0.26194 0.51064 0.30253 0.50315 0.23891 0.50365 0.22504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.295482 -0.570818 -0.371882 -0.343324 -0.367359 -0.624923 0.243834 0.168636 0.204468 0.168275 0.172727 0.205134 0.248942 0.220658 0.225027 0.186830 0.257943 0.271315 0.00000 1.02707315e-01 4.26257521e-01 8.06149398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2611 1.0834 2.0490 2.3325 -34.7670 -39.7179 -39.5306 1.8994 1.7102 -4.0054 3.2382 -1.7128 -1.5254 1.8994 1.7102 -4.0054 17.2300 -6.8710 -4.6540 0.6731 5.7272 11.7801 1.5433 -1.4728 1.0338 -2.0460 -1061.6637 -122.6788 -72.0759 43.0444 28.2221 7.4288 -3.0671 -2.7740 -1.4587 -222.2067 -218.7267 -28.3873 -26.0354 -1.3123 -1.4681 0 -268.7304894 9.667E-9 1.402E-5 2.4075196,-1.2734056,-1.1341141,1.4121264,1.2715242,-2.9779087 C01 [X(C4H12N2)] 0.1027073 0.4262575 0.8061494 @ -0.000035708 -0.000025873 0.000002290 0.000031471 -0.000010630 0.000025411 -0.000020692 0.000002573 -0.000013473 0.000053611 0.000027608 0.000006761 -0.000024154 0.000017970 0.000000477 -0.000008954 -0.000014160 0.000007344 0.000001892 -0.000001283 0.000005263 0.000000869 0.000000605 0.000003989 -0.000012458 -0.000002845 -0.000002303 -0.000002263 -0.000002006 -0.000010232 0.000004424 -0.000000135 -0.000002969 0.000009104 -0.000001196 -0.000001319 0.000003537 -0.000001976 0.000009620 0.000007389 -0.000003628 -0.000001561 0.000003313 0.000005410 -0.000004615 0.000002803 0.000002839 -0.000003182 -0.000010614 -0.000000924 0.000000437 -0.000003570 0.000007650 -0.000021938 76.0562 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000080511 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 76.0562 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15163.inp" -scrdir="/scratch/" chk=000080511-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 000080511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 1 1 1 1 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| 0.000145 0.000037 0.009122 0.002631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656618e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 245.0077959540 84 192 84 25 25 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 76.0562 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.969638 0.000000 2.487770 2.481917 0.000000 1.477123 3.862924 1.540661 0.000000 3.867809 1.477509 1.542065 2.567317 0.000000 1.473620 6.290630 3.835331 2.484181 5.050065 0.000000 2.728462 2.712289 1.104352 2.176573 2.171846 4.117946 0.000000 2.724019 2.712174 1.112704 2.176456 2.175509 4.112140 1.781114 0.000000 2.101919 4.178710 2.176522 1.109191 2.822882 2.724448 2.510547 3.092983 0.000000 2.171918 4.147043 2.187338 1.122665 2.776906 2.778468 3.102287 2.556128 1.786884 0.000000 4.133449 2.185040 2.177578 2.758584 1.119416 5.142881 3.089970 2.550375 3.108690 2.494360 0.000000 4.176017 2.101730 2.170302 2.820167 1.107429 5.211260 2.494389 3.086374 2.622485 3.130850 1.786243 0.000000 1.028852 5.029617 2.653377 2.084441 4.110462 2.091533 2.947877 2.449616 2.972358 2.565830 4.330164 4.649279 0.000000 2.119705 7.089009 4.607257 3.426780 5.949975 1.104645 4.754389 4.735406 3.728506 3.780424 6.101827 6.167569 2.389973 0.000000 2.117109 6.545387 4.180494 2.777102 5.247000 1.106298 4.339228 4.703344 2.552731 3.173106 5.408270 5.172114 2.985500 1.782469 0.000000 2.188892 6.585546 4.233672 2.801899 5.271120 1.119167 4.756705 4.422036 3.122799 2.628264 5.121560 5.489167 2.597965 1.800485 1.792290 0.000000 5.123171 1.025431 2.735457 4.175856 2.109631 6.493433 3.046204 2.529797 4.716664 4.382334 2.561229 2.990591 4.974526 7.209229 6.905698 6.745929 0.000000 5.875589 1.024520 3.403355 4.665737 2.119047 7.136252 3.627417 3.701283 4.844060 4.853073 2.590593 2.407111 5.997294 7.988466 7.314900 7.380589 1.697757 0.000000 C4H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76.0562 AuxInfo=1/0/N:6,3,5,4,2,1/rA:18NNCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s3;s3;s4;s4;s5;s5;s1;s6;s6;s6;s2;s2;/rC:;;;;;;;;;;;;;;;;;; 16.1996884 1.1492295 1.1083513 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= 1830 NPrTT= 8940 LenC2= 1773 LenP2D= 6525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.21D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -268.561657884358 -268.605416345459 -0.043758461100 -268.727375507419 -0.121959161961 -268.728640601472 -0.001265094052 -268.730536601320 -0.001895999848 -268.730545084448 -0.000008483128 -268.730547727751 -0.000002643303 -268.730448726006 0.000099001745 -268.730448755078 -0.000000029072 -268.730448770265 -0.000000015187 -268.730448774904 -0.000000004639 -268.730448775079 -0.000000000175 -268.730448775097 -0.000000000019 -268.730448775095 0.000000000002 -268.730448775 14 2.673060277605e+02 -1.114969018593e+03 3.339247461031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322562. IVT= 40906 IEndB= 40906 NGot= 939524096 MDV= 933108956 LenX= 933108956 LenY= 933101459 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= 3570 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7318684. 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= 3570 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= 2.59D-15 1.75D-09 XBig12= 5.04D+01 1.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.59D-15 1.75D-09 XBig12= 1.58D+00 2.88D-01. 54 vectors produced by pass 2 Test12= 2.59D-15 1.75D-09 XBig12= 2.20D-03 7.22D-03. 54 vectors produced by pass 3 Test12= 2.59D-15 1.75D-09 XBig12= 3.09D-07 6.44D-05. 17 vectors produced by pass 4 Test12= 2.59D-15 1.75D-09 XBig12= 3.91D-12 2.61D-07. 1 vectors produced by pass 5 Test12= 2.59D-15 1.75D-09 XBig12= 2.61D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 234 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.806 -0.321 54.387 -0.752 -1.543 47.997 91.204 -0.473 86.840 -1.468 -3.341 77.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT246.300S 2017-06-11T23:02:42.000+02:00 -13.97127 -13.96534 -9.91444 -9.91059 -9.90447 -9.88302 -0.81011 -0.78974 -0.67996 -0.60510 -0.55569 -0.52235 -0.43690 -0.42962 -0.39897 -0.38882 -0.37766 -0.36181 -0.33306 -0.31753 -0.29875 -0.29512 -0.28093 -0.16867 -0.15573 0.06519 0.07492 0.09862 0.11166 0.11934 0.13185 0.14594 0.15533 0.17122 0.17478 0.18347 0.19919 0.20835 0.21591 0.22547 0.24486 0.24875 0.26017 0.27083 0.30829 0.32291 0.33620 0.34834 0.37119 0.38060 0.40110 0.43805 0.46893 0.48477 0.52117 0.57037 0.60196 0.66628 0.72408 0.80337 0.82914 0.88821 0.89957 0.94729 0.97055 0.98319 1.00551 1.01641 1.02135 1.07324 1.08128 1.14002 1.14796 1.18310 1.19854 1.27286 1.40875 1.52044 22.49923 22.56392 22.61387 22.66574 31.46924 31.50915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C H H H H H H H H H H H H -0.295508 -0.570837 -0.371790 -0.343291 -0.367348 -0.624908 0.243812 0.168603 0.204459 0.168273 0.172721 0.205132 0.248937 0.220650 0.225019 0.186823 0.257938 0.271315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N C C C C -0.046571 -0.041584 0.040626 0.029442 0.010504 0.007584 0.00000 1.07594658e-01 3.06647700e-01 8.58194598e-01 7.38062610e+01 -3.21078588e-01 5.43867534e+01 -7.51774352e-01 -1.54297479e+00 4.79966004e+01 -39.6767 -12.9933 0.0008 0.0009 0.0010 3.2339 70.2147 78.7289 130.3336 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 70.1611 78.6877 130.2971 139.7408 226.8108 230.8331 312.5017 365.7949 477.8317 594.9027 651.6158 769.4735 868.6544 940.9494 972.4021 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