Gaussian 09 GINC-KIMIK2020 CBGUSER 000229756 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.06681919999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11008.inp" -scrdir="/scratch/" chk=000229756.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 000229756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 0 0 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 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 R20 R21 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 13 14 11 13 21 12 14 22 12 17 18 19 20 15 16 1.3393 1.3332 1.3411 1.3393 1.3332 1.341 1.211 1.211 1.482 1.3802 1.0169 1.482 1.3802 1.0169 1.5423 1.1169 1.1188 1.1188 1.1168 1.562 1.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 11 11 13 12 12 14 9 9 9 12 12 17 10 10 10 11 11 19 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 21 21 14 22 22 12 17 18 17 18 18 11 19 20 19 20 20 9 15 15 10 16 16 2 3 13 3 13 13 5 6 14 6 14 14 119.9876 117.0445 122.8577 119.9891 117.0442 122.8569 112.6097 108.8332 109.3269 110.4315 108.4737 107.0062 112.6106 109.3265 108.8327 108.4739 110.431 107.0064 124.6803 120.2159 115.1038 124.6808 120.2156 115.1036 105.1855 104.7157 114.6704 105.0633 112.1912 114.0826 105.1822 104.7153 114.6839 105.0669 112.192 114.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 D41 13 13 13 21 21 21 11 11 21 21 14 14 14 22 22 22 12 12 22 22 9 9 9 17 17 17 18 18 18 7 7 7 9 9 9 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 12 17 18 12 17 18 7 15 7 15 11 19 20 11 19 20 8 16 8 16 10 19 20 10 19 20 10 19 20 1 2 3 1 2 3 4 5 6 4 5 6 68.8728 -168.3358 -51.7783 -107.42 15.3714 131.9289 -0.2821 179.6686 175.7869 -4.2624 68.8406 -51.811 -168.3683 -107.458 131.8903 15.3331 -0.2918 179.6698 175.7834 -4.255 67.2239 -171.6366 -54.6667 -54.6671 66.4724 -176.5576 -171.6369 -50.4973 66.4726 120.8782 0.9656 -118.3589 -59.0749 -178.9875 61.6881 121.0479 1.129 -118.1905 -58.9156 -178.8344 61.846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5045 LenP2D= 16819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00150 0.00253 0.00350 0.00618 0.01116 0.01137 0.01886 0.02261 0.03072 0.03592 0.04076 0.04263 0.05354 0.05458 0.09130 0.09378 0.09680 0.10409 0.10619 0.10931 0.12814 0.12909 0.15518 0.16026 0.20038 0.20453 0.22002 0.22542 0.23177 0.23741 0.24825 0.24960 0.25001 0.25082 0.25341 0.25512 0.25849 0.26855 0.27091 0.28716 0.31671 0.31714 0.31893 0.32704 0.33710 0.35201 0.35324 0.39218 0.43853 0.44847 0.44966 0.48913 0.49139 0.51409 0.56064 0.57393 0.58055 0.95715 0.99504 RFO step: Lambda=-3.24243919D-08. 1 2 0.00109675 0.00000062 0.00000054 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 A33 A34 A35 A36 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 D37 D38 D39 D40 D41 2.70089 2.64544 2.65568 2.70089 2.64581 2.65533 2.38196 2.38197 2.78469 2.58818 1.93230 2.78470 2.58820 1.93230 2.92864 2.08099 2.08883 2.08882 2.08100 2.94022 2.94021 2.10927 2.09066 2.08301 2.10925 2.09069 2.08302 1.97650 1.89223 1.90373 1.91681 1.87537 1.89789 1.97646 1.90367 1.89223 1.87538 1.91688 1.89791 2.19652 2.09778 1.98886 2.19648 2.09775 1.98893 1.86742 1.86189 1.96038 1.88171 1.94784 1.93997 1.86725 1.86200 1.96045 1.88169 1.94768 1.94013 1.20368 -2.94767 -0.88366 -1.96180 0.17004 2.23405 -0.02067 3.12873 -3.13848 0.01091 1.20339 -0.88390 -2.94790 -1.96163 2.23427 0.17026 -0.02078 3.12832 -3.13905 0.01005 1.04392 -3.13584 -1.07416 -1.07414 1.02928 3.09096 -3.13575 -1.03232 1.02936 3.10345 1.00625 -1.09511 -0.04546 -2.14266 2.03916 3.10548 1.00857 -1.09278 -0.04315 -2.14006 2.04177 0.00002 0.00001 0.00001 0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00008 -0.00008 0.00003 -0.00008 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00012 -0.00012 0.00016 -0.00004 -0.00005 0.00008 -0.00004 -0.00003 0.00001 -0.00002 0.00007 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00008 -0.00001 -0.00007 0.00009 0.00002 -0.00010 0.00007 0.00002 -0.00009 -0.00003 0.00010 -0.00008 0.00007 0.00000 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00007 -0.00007 0.00056 0.00064 0.00058 0.00063 0.00071 0.00066 0.00014 -0.00009 0.00006 -0.00017 0.00046 0.00037 0.00048 0.00008 -0.00001 0.00010 -0.00009 0.00008 0.00029 0.00046 0.00033 0.00034 0.00030 0.00029 0.00030 0.00025 0.00030 0.00031 0.00026 0.00047 0.00056 0.00051 0.00069 0.00078 0.00072 -0.00021 -0.00025 -0.00027 -0.00036 -0.00040 -0.00042 0.00004 -0.00002 0.00002 0.00004 -0.00012 0.00012 -0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00008 0.00003 -0.00001 0.00002 0.00001 0.00010 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00010 0.00007 -0.00007 0.00006 0.00011 -0.00006 -0.00007 0.00007 0.00002 0.00006 0.00001 -0.00008 -0.00007 0.00000 0.00007 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00011 -0.00007 0.00003 -0.00002 0.00006 -0.00001 -0.00002 0.00003 0.00004 -0.00009 0.00018 0.00023 0.00016 0.00015 0.00021 0.00013 -0.00002 -0.00008 0.00000 -0.00006 0.00033 0.00026 0.00031 0.00023 0.00016 0.00021 0.00017 0.00003 0.00027 0.00013 0.00008 0.00015 0.00010 0.00002 0.00010 0.00004 0.00000 0.00007 0.00002 0.00009 0.00003 0.00011 0.00015 0.00009 0.00016 -0.00056 -0.00066 -0.00066 -0.00043 -0.00052 -0.00052 0.00007 0.00005 -0.00006 0.00006 -0.00020 0.00019 -0.00004 -0.00005 0.00003 0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00019 0.00002 -0.00001 0.00001 0.00002 0.00016 0.00015 -0.00014 0.00017 -0.00002 -0.00006 0.00011 -0.00006 -0.00013 0.00007 -0.00009 0.00013 0.00011 -0.00010 -0.00004 0.00001 0.00003 0.00014 0.00001 -0.00015 0.00002 0.00001 -0.00003 0.00009 0.00003 -0.00012 -0.00007 0.00006 0.00004 0.00001 0.00003 -0.00007 0.00008 0.00000 -0.00007 0.00005 0.00011 -0.00017 0.00073 0.00086 0.00074 0.00079 0.00092 0.00079 0.00011 -0.00018 0.00005 -0.00024 0.00079 0.00063 0.00079 0.00030 0.00015 0.00031 0.00008 0.00011 0.00056 0.00059 0.00041 0.00050 0.00040 0.00031 0.00040 0.00030 0.00029 0.00038 0.00028 0.00056 0.00060 0.00061 0.00083 0.00087 0.00089 -0.00077 -0.00090 -0.00092 -0.00079 -0.00093 -0.00095 2.70096 2.64549 2.65562 2.70095 2.64561 2.65552 2.38192 2.38192 2.78471 2.58823 1.93229 2.78474 2.58821 1.93230 2.92845 2.08101 2.08882 2.08883 2.08102 2.94038 2.94036 2.10913 2.09083 2.08298 2.10918 2.09080 2.08296 1.97637 1.89231 1.90365 1.91694 1.87547 1.89779 1.97642 1.90369 1.89226 1.87552 1.91688 1.89776 2.19654 2.09779 1.98883 2.19657 2.09779 1.98880 1.86736 1.86195 1.96041 1.88172 1.94788 1.93990 1.86733 1.86200 1.96038 1.88174 1.94780 1.93996 1.20441 -2.94680 -0.88292 -1.96101 0.17096 2.23484 -0.02056 3.12855 -3.13842 0.01068 1.20418 -0.88327 -2.94711 -1.96132 2.23442 0.17057 -0.02070 3.12843 -3.13848 0.01064 1.04433 -3.13534 -1.07376 -1.07383 1.02968 3.09126 -3.13545 -1.03194 1.02964 3.10401 1.00685 -1.09450 -0.04463 -2.14179 2.04005 3.10472 1.00767 -1.09370 -0.04394 -2.14099 2.04083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.004501 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.738208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 13 14 11 13 21 12 14 22 12 17 18 19 20 15 16 1.4292 1.3999 1.4053 1.4292 1.4001 1.4051 1.2605 1.2605 1.4736 1.3696 1.0225 1.4736 1.3696 1.0225 1.5498 1.1012 1.1054 1.1054 1.1012 1.5559 1.5559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 11 11 13 12 12 14 9 9 9 12 12 17 10 10 10 11 11 19 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 21 21 14 22 22 12 17 18 17 18 18 11 19 20 19 20 20 9 15 15 10 16 16 2 3 13 3 13 13 5 6 14 6 14 14 120.8524 119.786 119.3476 120.8509 119.7877 119.348 113.2451 108.417 109.0759 109.8252 107.4506 108.7409 113.2428 109.0725 108.4166 107.4513 109.829 108.7424 125.8513 120.1937 113.9535 125.8491 120.1924 113.9571 106.9955 106.6784 112.3213 107.814 111.6031 111.1521 106.9856 106.6847 112.3254 107.8131 111.5941 111.1613 -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|-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 D36 D37 D38 D39 D40 13 13 13 21 21 21 11 11 21 21 14 14 14 22 22 22 12 12 22 22 9 9 9 17 17 17 18 18 18 7 7 7 9 9 9 8 8 8 10 10 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 12 17 18 12 17 18 7 15 7 15 11 19 20 11 19 20 8 16 8 16 10 19 20 10 19 20 10 19 20 1 2 3 1 2 3 4 5 6 4 5 68.9658 -168.889 -50.63 -112.4028 9.7425 128.0014 -1.1843 179.2627 -179.8216 0.6254 68.9492 -50.6437 -168.9025 -112.393 128.0141 9.7554 -1.1904 179.2397 -179.8541 0.576 59.8124 -179.6702 -61.5447 -61.544 58.9735 177.099 -179.665 -59.1476 58.9779 177.8146 57.6541 -62.7454 -2.6046 -122.7651 116.8354 177.9312 57.7868 -62.6116 -2.4722 -122.6165 -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|-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 0 0 0 246.06681919999994 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122917 0.000000 2.122422 2.122563 0.000000 8.210213 8.327699 6.831722 0.000000 8.331195 8.959620 7.334572 2.122875 0.000000 6.833910 7.334050 5.534455 2.122419 2.122608 0.000000 3.367410 2.681711 3.347039 6.972276 7.610984 6.462912 0.000000 6.972860 7.609864 6.461418 3.368540 2.681746 3.345863 5.742754 0.000000 2.967390 3.633124 2.978482 5.805641 5.911303 4.834612 2.296422 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6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13096 0.86128 1.02911 0.89571 1.37220 1.41138 1.16214 0.46874 0.48756 0.31278 1.13096 0.86125 1.03216 0.88843 1.20146 1.42035 1.32376 0.34259 0.48499 0.42225 1.13096 0.86128 1.02871 0.89604 1.37250 1.17275 1.40095 0.46251 0.32350 0.48745 1.13096 0.86128 1.02911 0.89571 1.37252 1.41127 1.16195 0.46899 0.48749 0.31264 1.13096 0.86125 1.03216 0.88843 1.20096 1.42038 1.32422 0.34224 0.48499 0.42259 1.13096 0.86128 1.02871 0.89604 1.37264 1.17284 1.40072 0.46261 0.32355 0.48728 1.13246 0.85920 0.97593 0.83876 1.23301 1.12057 1.05241 0.38947 0.28834 0.28378 1.13246 0.85920 0.97593 0.83877 1.23303 1.12050 1.05245 0.38953 0.28838 0.28371 1.15916 0.83119 0.82570 0.69980 1.00669 1.01970 1.08357 0.18636 0.23822 0.31314 1.15916 0.83119 0.82570 0.69980 1.00674 1.01974 1.08348 0.18646 0.23833 0.31295 1.17433 0.81428 0.73327 0.63112 0.87089 0.83936 0.91610 0.13186 0.12772 0.13011 1.17433 0.81428 0.73328 0.63110 0.87083 0.83939 0.91611 0.13181 0.12775 0.13011 1.17441 0.81427 0.79531 0.21986 0.85202 0.86192 0.82873 0.11220 0.10105 0.09832 1.17441 0.81427 0.79531 0.21986 0.85201 0.86188 0.82878 0.11221 0.10106 0.09827 1.17465 0.81379 0.83011 0.25045 0.80322 0.85084 0.72240 0.10348 0.10086 0.08112 1.17465 0.81379 0.83011 0.25046 0.80326 0.85085 0.72236 0.10348 0.10085 0.08112 0.50386 0.22471 0.50330 0.23730 0.50330 0.23730 0.50387 0.22475 0.49119 0.16738 0.49119 0.16738 0.0015 0.8755 0.0021 0.8755 -120.5069 -91.7587 -87.8405 0.0018 7.0612 0.0014 -20.4715 8.2767 12.1949 0.0018 7.0612 0.0014 0.0637 -4.1625 0.0367 0.0153 -8.6048 0.0197 0.0134 -8.2775 0.0176 15.1503 -4926.6392 -800.1772 -372.8020 -0.0428 -65.0760 -0.0546 -0.0349 -133.3202 -0.0179 -943.1894 -865.0669 -200.8026 0.0058 -18.7420 -0.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.06681919999994 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274236 0.000000 2.273897 2.266803 0.000000 6.050562 7.564803 5.918410 0.000000 7.566380 9.158759 7.836700 2.274246 0.000000 5.922400 7.839814 6.615373 2.273841 2.266796 0.000000 3.644340 2.946515 2.978312 6.123435 7.497834 6.858109 0.000000 6.123192 7.498064 6.855422 3.644410 2.947380 2.977359 5.784477 0.000000 2.656358 3.453560 3.409542 5.033314 6.099509 5.054688 2.342398 4.076323 0.000000 5.034174 6.099503 5.052566 2.656469 3.452627 3.410679 4.076878 2.342392 3.030274 0.000000 4.119254 4.737332 4.706346 5.002043 5.603677 5.024060 2.873971 3.204632 1.473594 2.525021 0.000000 5.002474 5.603939 5.022737 4.119402 4.736367 4.707430 3.205061 2.873917 2.525050 1.473600 1.549768 0.000000 2.480471 2.446303 2.444128 5.629056 7.017224 6.047597 1.260478 5.264992 1.369607 3.757714 2.473324 3.158962 0.000000 5.629526 7.017319 6.044964 2.480528 2.446328 2.444109 5.265325 1.260485 3.757460 1.369619 3.158763 2.473320 4.765482 0.000000 1.429249 1.399905 1.405326 6.171994 7.804733 6.495552 2.445867 6.328207 2.454987 4.844732 3.849738 4.561929 1.555896 5.743268 0.000000 6.173362 7.805002 6.492943 1.429248 1.400100 1.405139 6.328897 2.445855 4.844880 2.455044 4.561972 3.849774 5.743689 1.555894 6.442283 0.000000 4.494805 5.436066 5.469348 5.071359 5.303141 4.628219 3.928454 2.595520 2.099880 2.800657 1.101214 2.184505 3.354845 2.926147 4.543389 4.341254 0.000000 4.638670 4.775799 5.132293 6.020142 6.556710 6.108549 2.763201 4.046381 2.111395 3.444711 1.105362 2.156626 2.711645 4.134432 4.170152 5.595317 1.793508 0.000000 6.020418 6.557157 6.107353 4.639088 4.774585 5.132627 4.046783 2.763280 3.444730 2.111353 2.156632 1.105356 4.134606 2.711658 5.595303 4.170031 2.478477 2.445326 0.000000 5.071969 5.303010 4.627408 4.495067 5.434712 5.470745 2.596167 3.928439 2.800760 2.099882 2.184555 1.101216 2.926475 3.354864 4.341323 4.543440 3.092759 2.478555 1.793521 0.000000 2.177843 3.598310 3.537665 4.995465 6.033266 4.647040 3.235165 4.096033 1.022528 3.395596 2.171192 3.240843 2.072230 3.828247 2.558103 4.724862 2.340484 2.917045 4.128562 3.676809 0.000000 4.996519 6.032688 4.644660 2.177978 3.597094 3.539201 4.096672 3.235170 3.395501 1.022529 3.240767 2.171215 3.828482 2.072245 4.724579 2.558196 3.676659 4.128537 2.917077 2.340526 3.744239 0.000000 0.9065145 0.2190853 0.2006414 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5054 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.88D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1089.73615583124 -1089.36260528223 0.373550549001 -1089.99310566218 -0.630500379948 -1090.06152808122 -0.068422419034 -1090.10487972125 -0.043351640029 -1090.11538376118 -0.010504039930 -1090.11611013440 -0.000726373225 -1090.11612937220 -0.000019237796 -1090.11631867912 -0.000189306921 -1090.11631865690 0.000000022220 -1090.11631913200 -0.000000475100 -1090.11631914634 -0.000000014340 -1090.11631916413 -0.000000017791 -1090.11631916659 -0.000000002462 -1090.11631916671 -0.000000000116 -1090.11631916671 0.000000000003 -1090.11631917 16 1.086981016941e+03 -4.982200823306e+03 1.602011060800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71854119e-04 3.44431330e-01 8.45559308e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.013899321 0.006909321 -0.072020642 -0.048216745 0.015111544 0.043490329 0.047769191 -0.054963555 0.017209157 0.013760503 0.006812217 0.072059729 0.048281398 0.015194882 -0.043389539 -0.047703052 -0.054963772 -0.017379972 -0.018462169 0.049837722 0.047525091 0.018435169 0.049826926 -0.047547596 0.003580616 0.002911060 0.001280102 -0.003583628 0.002908003 -0.001278359 -0.002929788 0.006986360 -0.008287510 0.002927949 0.006982730 0.008275651 0.019771779 -0.042650569 -0.045070998 -0.019737704 -0.042635318 0.045105022 0.015482838 0.029455021 0.008228659 -0.015481529 0.029460626 -0.008209516 -0.005880708 -0.000913277 0.007489635 0.002813784 -0.007477076 0.002036662 -0.002812252 -0.007472948 -0.002037303 0.005877785 -0.000911027 -0.007484481 -0.003983133 -0.005207367 -0.002509842 0.003989018 -0.005201504 0.002515723 0.072059729 0.028246268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.15920472588 -1090.15922511288 -0.000020387000 -1090.15922486315 0.000000249733 -1090.15922521938 -0.000000356226 -1090.15922526808 -0.000000048703 -1090.15922528022 -0.000000012141 -1090.15922528026 -0.000000000034 -1090.15922528029 -0.000000000030 -1090.15922528030 -0.000000000018 -1090.15922528 9 1.085639803455e+03 -4.962932234748e+03 1.593322982316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V -24.336800 -24.336796 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6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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1.04417 0.40063 0.32920 0.28576 1.15917 0.83119 0.82747 0.69859 1.02719 1.02915 1.05360 0.22663 0.24268 0.26299 1.15917 0.83119 0.82747 0.69859 1.02716 1.02924 1.05353 0.22661 0.24286 0.26285 1.17431 0.81427 0.73524 0.62412 0.87685 0.83249 0.93087 0.12258 0.11147 0.14707 1.17431 0.81427 0.73524 0.62411 0.87675 0.83258 0.93088 0.12252 0.11151 0.14709 1.17446 0.81431 0.79602 0.21995 0.83561 0.84853 0.83386 0.11242 0.08947 0.09252 1.17446 0.81431 0.79602 0.21997 0.83563 0.84845 0.83392 0.11238 0.08959 0.09240 1.17493 0.81374 0.82502 0.33360 0.76086 0.82827 0.68411 0.09003 0.09509 0.07802 1.17493 0.81374 0.82502 0.33363 0.76103 0.82803 0.68417 0.09006 0.09506 0.07802 0.50952 0.21615 0.50808 0.22653 0.50809 0.22652 0.50953 0.21617 0.48437 0.15812 0.48437 0.15812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F O O N N C C C C C C H H H H H H -0.177526 -0.134257 -0.141672 -0.177520 -0.134407 -0.141519 -0.215016 -0.215029 -0.358648 -0.358651 -0.369262 -0.369247 0.182841 0.182871 0.316318 0.316303 0.274326 0.265386 0.265390 0.274301 0.357509 0.357510 0.00000 -5.82900891e-04 6.30140693e-01 -4.69588538e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 1.6017 -0.0012 1.6017 -117.8869 -90.9727 -89.7675 -0.0031 10.5459 0.0045 -18.3445 8.5696 9.7749 -0.0031 10.5459 0.0045 -0.0307 8.9539 -0.0117 0.0167 -6.4930 -0.0382 -0.0161 -2.8874 -0.0106 15.5754 -4570.9576 -849.0835 -393.1779 -0.4202 45.5982 -0.4311 0.0914 3.3727 0.1045 -897.4132 -808.9990 -225.5623 0.0117 17.3017 -0.1620 0 -1090.1592253 4.427E-9 2.483E-5 -13.6386909,6.3713199,7.267371,-0.0022772,7.8406119,0.0033119 C01 [X(C6H6F6N2O2)] -0.0005829 0.6301407 -0.0004696 @ 0.000003722 -0.000008348 -0.000021167 -0.000012175 0.000000598 -0.000012264 0.000001801 0.000005207 0.000006772 -0.000015696 -0.000003695 0.000018263 -0.000044463 -0.000007343 -0.000003231 -0.000009764 -0.000028493 -0.000049724 -0.000003138 -0.000010988 -0.000025037 0.000007758 -0.000014395 0.000028411 0.000011109 -0.000011636 -0.000013580 -0.000001055 -0.000026473 0.000006177 0.000028807 0.000009904 0.000044599 -0.000029591 -0.000004575 -0.000048366 0.000020638 0.000038830 0.000055164 -0.000028361 0.000047207 -0.000047813 -0.000009902 -0.000020027 -0.000016062 0.000081693 0.000022024 0.000075202 -0.000001259 0.000006516 -0.000006866 0.000000519 -0.000001591 -0.000012823 -0.000003641 0.000004532 0.000013304 -0.000000040 0.000007883 0.000005528 -0.000006983 -0.000003816 -0.000001032 0.000010023 -0.000001321 0.000004546 246.06681919999994 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000229756 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H6F6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.06681919999994 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10252.inp" -scrdir="/scratch/" chk=000229756-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 000229756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 0 0 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 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| 0.000087 0.000026 0.011068 0.003749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990665e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.8102728139 172 408 172 63 63 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.06681919999994 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274236 0.000000 2.273897 2.266802 0.000000 6.050562 7.564803 5.918411 0.000000 7.566380 9.158759 7.836701 2.274246 0.000000 5.922401 7.839814 6.615373 2.273840 2.266796 0.000000 3.644339 2.946515 2.978312 6.123434 7.497833 6.858109 0.000000 6.123192 7.498064 6.855422 3.644409 2.947380 2.977359 5.784477 0.000000 2.656359 3.453560 3.409542 5.033314 6.099509 5.054688 2.342397 4.076324 0.000000 5.034175 6.099503 5.052566 2.656469 3.452626 3.410679 4.076878 2.342392 3.030274 0.000000 4.119254 4.737332 4.706347 5.002042 5.603677 5.024060 2.873971 3.204632 1.473594 2.525021 0.000000 5.002474 5.603939 5.022737 4.119401 4.736366 4.707430 3.205061 2.873917 2.525050 1.473600 1.549767 0.000000 2.480471 2.446303 2.444128 5.629055 7.017224 6.047597 1.260478 5.264992 1.369607 3.757714 2.473324 3.158962 0.000000 5.629526 7.017319 6.044965 2.480528 2.446328 2.444110 5.265325 1.260485 3.757460 1.369618 3.158763 2.473319 4.765481 0.000000 1.429249 1.399905 1.405326 6.171994 7.804732 6.495552 2.445867 6.328208 2.454987 4.844732 3.849739 4.561930 1.555896 5.743268 0.000000 6.173362 7.805002 6.492943 1.429248 1.400100 1.405139 6.328897 2.445855 4.844880 2.455044 4.561971 3.849774 5.743689 1.555895 6.442283 0.000000 4.494805 5.436066 5.469348 5.071359 5.303142 4.628220 3.928454 2.595521 2.099880 2.800658 1.101215 2.184505 3.354845 2.926147 4.543390 4.341254 0.000000 4.638671 4.775799 5.132293 6.020142 6.556709 6.108549 2.763202 4.046382 2.111396 3.444711 1.105363 2.156627 2.711645 4.134432 4.170153 5.595317 1.793508 0.000000 6.020418 6.557156 6.107353 4.639087 4.774584 5.132627 4.046783 2.763280 3.444730 2.111353 2.156632 1.105356 4.134606 2.711657 5.595303 4.170031 2.478478 2.445325 0.000000 5.071969 5.303009 4.627407 4.495067 5.434712 5.470745 2.596166 3.928440 2.800759 2.099883 2.184554 1.101216 2.926475 3.354864 4.341323 4.543441 3.092760 2.478555 1.793522 0.000000 2.177843 3.598310 3.537665 4.995465 6.033266 4.647041 3.235164 4.096033 1.022528 3.395596 2.171193 3.240843 2.072229 3.828247 2.558103 4.724862 2.340484 2.917046 4.128562 3.676809 0.000000 4.996520 6.032689 4.644661 2.177977 3.597093 3.539201 4.096671 3.235171 3.395501 1.022529 3.240767 2.171215 3.828482 2.072245 4.724580 2.558196 3.676659 4.128537 2.917076 2.340526 3.744240 0.000000 C6H6F6N2O2 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 0 0 0 246.06681919999994 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,15.1,16.1/rA:22FFFFFFO1O1NNCCC3C3CCHHHHHH/rB:;;;;;;;;;s9;s10s11;s7s9;s8s10;s1s2s3s13;s4s5s6s14;s11;s11;s12;s12;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9065146 0.2190853 0.2006414 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= 5886 NPrTT= 31230 LenC2= 5054 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.88D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1089.74076838994 -1089.03685115430 0.703917235643 -1089.71370951453 -0.676858360232 -1090.12280386580 -0.409094351276 -1090.14032860482 -0.017524739018 -1090.15792435919 -0.017595754372 -1090.15908772710 -0.001163367906 -1090.15914698253 -0.000059255429 -1090.15915478337 -0.000007800839 -1090.15921934782 -0.000064564450 -1090.15921931816 0.000000029655 -1090.15921951458 -0.000000196416 -1090.15921966383 -0.000000149255 -1090.15921970231 -0.000000038482 -1090.15921970442 -0.000000002103 -1090.15921970444 -0.000000000022 -1090.15921970446 -0.000000000019 -1090.15921970447 -0.000000000009 -1090.15921970 18 1.085639811256e+03 -4.962932325185e+03 1.593323021410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280471. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.95D-15 1.45D-09 XBig12= 1.17D+02 6.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.95D-15 1.45D-09 XBig12= 5.61D+01 2.30D+00. 66 vectors produced by pass 2 Test12= 9.95D-15 1.45D-09 XBig12= 4.24D-01 6.98D-02. 66 vectors produced by pass 3 Test12= 9.95D-15 1.45D-09 XBig12= 3.42D-04 2.92D-03. 57 vectors produced by pass 4 Test12= 9.95D-15 1.45D-09 XBig12= 1.10D-07 3.96D-05. 8 vectors produced by pass 5 Test12= 9.95D-15 1.45D-09 XBig12= 1.73D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.45D-09 XBig12= 6.79D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.524 0.003 80.196 -13.223 -0.001 78.678 153.275 0.009 132.699 -48.833 0.000 172.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.700S 2017-12-14T11:38:04.000+01:00 -24.33680 -24.33679 -24.33278 -24.33272 -24.33247 -24.33243 -18.79174 -18.79174 -14.08424 -14.08423 -10.18113 -10.18113 -10.06182 -10.06181 -9.98058 -9.98050 -1.22015 -1.22014 -1.14371 -1.14365 -1.14276 -1.14271 -1.00701 -1.00538 -0.90946 -0.89475 -0.75396 -0.71565 -0.68549 -0.63923 -0.59729 -0.58030 -0.57133 -0.57119 -0.54620 -0.54595 -0.54364 -0.54328 -0.49201 -0.46505 -0.45714 -0.43024 -0.42073 -0.42019 -0.41928 -0.41448 -0.41437 -0.41217 -0.39638 -0.39634 -0.39322 -0.39281 -0.38049 -0.37954 -0.37379 -0.37340 -0.37241 -0.37233 -0.36304 -0.28055 -0.26642 -0.26251 -0.26050 -0.09931 -0.09601 -0.00696 -0.00414 0.01559 0.01736 0.03001 0.03716 0.06164 0.06432 0.07236 0.08194 0.09769 0.09882 0.12650 0.13185 0.14427 0.16450 0.18206 0.19826 0.20428 0.22511 0.22975 0.23116 0.25160 0.25515 0.26466 0.28000 0.28372 0.29399 0.32404 0.32730 0.33787 0.34228 0.36878 0.39678 0.41325 0.41947 0.43346 0.45219 0.45741 0.47098 0.49891 0.56123 0.58857 0.58953 0.60203 0.63501 0.65738 0.70041 0.71123 0.71591 0.73052 0.73713 0.74178 0.76018 0.77728 0.78718 0.81248 0.82453 0.83803 0.85523 0.86233 0.87373 0.89630 0.90228 0.90375 0.92142 0.93167 0.95214 0.97234 1.03789 1.04561 1.05339 1.05959 1.08461 1.09898 1.14157 1.15594 1.17524 1.17706 1.20722 1.21995 1.37276 1.41271 1.63845 1.64390 1.76581 1.77597 1.80897 1.81119 2.11326 2.11593 22.19895 22.21099 22.41404 22.41602 22.47170 22.56735 31.41227 31.42362 41.50193 41.50456 52.87363 52.87910 52.88649 52.88939 53.01365 53.01397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F F O O N N C C C C C C H H H H H H -0.177530 -0.134257 -0.141671 -0.177524 -0.134408 -0.141519 -0.215016 -0.215029 -0.358648 -0.358651 -0.369253 -0.369239 0.182830 0.182860 0.316328 0.316313 0.274322 0.265386 0.265390 0.274296 0.357510 0.357511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F O O N N C C C C C C -0.177530 -0.134257 -0.141671 -0.177524 -0.134408 -0.141519 -0.215016 -0.215029 -0.001138 -0.001140 0.170454 0.170447 0.182830 0.182860 0.316328 0.316313 0.00000 4.26615606e-04 6.30122325e-01 2.22781431e-04 9.95239448e+01 3.14922881e-03 8.01959278e+01 -1.32229551e+01 -6.39010485e-04 7.86775576e+01 -10.7420 -0.0009 -0.0004 0.0011 5.7466 6.4226 14.9370 21.4505 25.4423 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 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