Gaussian 09 GINC-KIMIK2065 CBGUSER 000287253 EM64L-G09RevD.01 15-Apr-2018 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 161.06150959999997 0 1 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13425.inp" -scrdir="/scratch/" chk=000287253.chk nprocshared=4 mem=3GB #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 000287253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 6 7 14 11 18 8 9 10 11 12 13 15 16 17 1.3417 1.3432 1.3425 1.2045 1.438 1.5161 1.0382 1.4308 1.0294 1.5467 1.57 1.5243 1.5182 1.108 1.1098 1.0998 1.0971 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 11 5 5 5 8 8 9 7 7 7 11 11 12 1 1 1 2 2 3 7 7 7 15 15 16 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 14 14 11 18 18 8 9 10 9 10 10 11 12 13 12 13 13 2 3 7 3 7 7 15 16 17 16 17 17 6 8 8 107.196 107.6042 112.4524 110.6782 111.6963 118.8599 105.3251 112.1856 107.3319 109.6731 113.0825 109.2268 105.5557 114.8712 111.9397 110.483 109.8253 104.2112 103.7452 103.9016 114.3635 103.5181 114.9207 114.9482 112.5234 112.4743 110.6735 107.709 105.5534 107.5413 123.2227 128.8703 107.8292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 7 7 14 14 6 6 6 14 14 14 5 5 18 18 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 7 7 12 12 13 13 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 18 11 18 8 9 10 8 9 10 4 8 4 8 11 12 13 11 12 13 11 12 13 1 2 3 1 2 3 1 2 3 15 16 17 15 16 17 15 16 17 4 6 4 6 4 6 -19.6393 -154.502 -140.8124 84.3249 15.3274 -103.9296 136.0824 133.3906 14.1336 -105.8544 -167.3126 15.639 -36.0747 146.8768 -6.0961 -128.0619 113.3539 114.8196 -7.1462 -125.7304 -123.0042 115.03 -3.5542 179.0644 -61.0666 58.9614 62.3901 -177.7408 -57.7128 -62.057 57.812 177.84 61.3721 -176.7628 -56.4505 177.0913 -61.0437 59.2687 -60.4832 61.3818 -178.3058 177.9035 -5.268 -57.3447 119.4837 57.0643 -126.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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= 3240 NPrTT= 16905 LenC2= 3096 LenP2D= 11274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00370 0.00440 0.00552 0.00792 0.01993 0.02986 0.04269 0.04378 0.05319 0.05445 0.05541 0.05875 0.07425 0.07877 0.07941 0.08142 0.08479 0.10183 0.12879 0.13391 0.15748 0.15962 0.16146 0.18273 0.21810 0.23138 0.24349 0.24819 0.25965 0.26640 0.28634 0.29176 0.30547 0.32138 0.32621 0.32933 0.33518 0.33798 0.34004 0.36132 0.37074 0.40882 0.42141 0.42792 0.52214 0.56031 0.96304 RFO step: Lambda=-2.18369186D-09. 1 2 0.00003709 0.00000000 0.00000158 0.00000158 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 A30 A31 A32 A33 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 D42 D43 D44 D45 D46 D47 2.66964 2.69102 2.67064 2.37891 2.75766 2.87117 1.95794 2.61938 1.93048 2.93633 2.93015 2.90968 2.91034 2.08097 2.08522 2.08508 2.08507 2.08136 1.83458 1.90370 1.94086 1.99032 2.04214 2.13791 1.82177 1.91290 1.91287 1.90794 1.99928 1.90664 1.84695 1.98495 1.93258 1.93302 1.88707 1.87764 1.86150 1.86230 1.96503 1.84955 1.94205 1.97546 1.94148 1.94052 1.89034 1.89805 1.88664 1.90580 2.19814 2.22648 1.85725 -0.32484 -2.98754 -2.40748 1.21301 0.35580 -1.68602 2.50490 2.41345 0.37163 -1.72064 -2.94876 0.14097 -0.31554 2.77420 -0.28096 -2.40670 1.75985 1.76428 -0.36146 -2.47810 -2.37284 1.78460 -0.33203 -3.09496 -1.00622 1.07432 1.20135 -2.99310 -0.91255 -0.99889 1.08985 -3.11279 1.05797 -3.10701 -1.01305 3.09831 -1.06668 1.02729 -1.03812 1.08008 -3.10914 -3.09685 0.09771 -0.93807 2.25648 1.11510 -1.97353 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00008 -0.00003 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00007 -0.00005 0.00004 0.00006 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00001 0.00005 0.00003 0.00004 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00006 0.00005 0.00001 0.00000 0.00002 0.00007 0.00004 0.00001 0.00006 0.00004 0.00002 0.00006 0.00004 0.00007 0.00005 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00004 -0.00008 -0.00007 -0.00008 -0.00007 0.00004 0.00004 -0.00007 0.00000 0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00005 0.00006 0.00004 0.00007 0.00006 0.00003 0.00006 0.00005 0.00004 0.00007 0.00006 0.00006 0.00002 0.00003 0.00005 0.00001 0.00002 0.00005 0.00001 0.00003 0.00003 0.00003 0.00002 0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 2.66968 2.69106 2.67057 2.37891 2.75767 2.87122 1.95795 2.61939 1.93048 2.93633 2.93015 2.90966 2.91034 2.08097 2.08522 2.08508 2.08507 2.08135 1.83457 1.90372 1.94087 1.99034 2.04215 2.13790 1.82178 1.91288 1.91287 1.90794 1.99927 1.90666 1.84695 1.98495 1.93259 1.93300 1.88708 1.87764 1.86148 1.86231 1.96502 1.84955 1.94204 1.97548 1.94149 1.94051 1.89034 1.89804 1.88665 1.90580 2.19814 2.22648 1.85725 -0.32481 -2.98755 -2.40746 1.21299 0.35575 -1.68606 2.50485 2.41342 0.37160 -1.72067 -2.94877 0.14097 -0.31549 2.77425 -0.28092 -2.40663 1.75991 1.76431 -0.36140 -2.47804 -2.37280 1.78467 -0.33197 -3.09491 -1.00621 1.07435 1.20140 -2.99308 -0.91253 -0.99883 1.08986 -3.11276 1.05800 -3.10698 -1.01303 3.09835 -1.06664 1.02732 -1.03807 1.08012 -3.10910 -3.09686 0.09769 -0.93811 2.25644 1.11506 -1.97358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000127 0.000037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217926e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 6 7 14 11 18 8 9 10 11 12 13 15 16 17 1.4127 1.424 1.4132 1.2589 1.4593 1.5194 1.0361 1.3861 1.0216 1.5538 1.5506 1.5397 1.5401 1.1012 1.1035 1.1034 1.1034 1.1014 -DE/DX = 0.0|-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 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 6 6 7 5 5 11 5 5 5 8 8 9 7 7 7 11 11 12 1 1 1 2 2 3 7 7 7 15 15 16 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 7 14 14 11 18 18 8 9 10 9 10 10 11 12 13 12 13 13 2 3 7 3 7 7 15 16 17 16 17 17 6 8 8 105.1139 109.0737 111.2032 114.037 117.0058 122.4933 104.3798 109.6009 109.5996 109.3169 114.5505 109.2427 105.8223 113.7292 110.7285 110.7541 108.1212 107.5808 106.656 106.7021 112.588 105.9714 111.2714 113.1853 111.2386 111.1834 108.3087 108.75 108.0965 109.194 125.9441 127.5677 106.4127 -DE/DX = 0.0|-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 D41 D42 D43 D44 D45 D46 7 7 14 14 6 6 6 14 14 14 5 5 18 18 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 7 7 12 12 13 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 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0.0|-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 0 161.06150959999997 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.112040 0.000000 2.113711 2.109353 0.000000 5.264987 5.755063 4.472030 0.000000 3.763518 3.022550 3.004577 3.496020 0.000000 4.484073 4.124643 3.355607 2.320817 1.437990 0.000000 2.450074 2.458898 2.458661 3.622465 1.516127 2.378141 0.000000 2.992734 3.769353 2.961074 2.459872 2.435217 2.383761 1.546655 0.000000 1.341685 1.343202 1.342454 4.617381 2.561467 3.373957 1.569982 2.547925 0.000000 2.968104 2.940441 3.743599 4.688776 2.449319 3.552739 1.524322 2.562094 2.522811 0.000000 4.270084 4.596782 3.525091 1.204465 2.359644 1.430761 2.440623 1.518237 3.507432 3.584669 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0.21213 1.52289 0.25859 0.09879 -0.78170 0.68267 0.14258 -0.27016 0.30405 0.02368 0.17054 -0.27580 0.48964 -0.12873 -0.89207 0.00541 0.07387 -0.33428 -0.41151 0.24277 0.16009 -0.61832 -0.30174 -0.56715 -0.48939 -0.24982 -0.11613 -0.61618 0.69465 -0.00855 -0.04035 0.44175 -0.05634 0.05405 -0.51505 -0.39648 -1.26640 -0.28522 0.46577 0.52173 0.51492 0.39908 -0.52779 -2.11809 -0.53678 -0.85153 0.07535 -0.05095 -0.78906 -0.22129 -0.35975 -0.00261 -0.08127 -0.24099 0.41759 0.31173 -0.46225 -0.09278 0.02337 -0.02624 -0.12727 -0.06635 0.00531 -0.00542 -0.01658 0.03163 0.04966 0.04325 0.00001 -0.00001 0.00000 0.00001 0.00020 -0.00011 -0.00004 0.00005 -0.00006 -0.00009 0.00003 0.00018 -0.00006 0.00160 0.02900 0.05600 -0.08705 -0.03977 0.09477 0.00224 -0.02388 -0.13390 -0.02523 -0.06150 0.08110 -0.12052 0.09010 -0.05706 0.05114 -0.05935 0.01173 -0.08064 -0.01553 0.03038 0.03140 -0.02084 -0.01590 0.04621 0.00279 0.01888 -0.00385 -0.02740 0.06203 -0.08952 0.05136 -0.03248 -0.08312 0.07894 -0.06776 0.03237 0.01277 -0.05012 -0.02530 -0.02192 -0.02706 -0.00959 -0.00939 0.03432 0.03754 -0.05880 0.03592 -0.00231 0.05108 0.00721 -0.00630 -0.03491 0.04434 0.09973 0.03533 0.00910 -0.00331 0.03119 -0.03254 -0.01287 0.01798 0.05310 -0.23154 -0.03857 -0.04052 -0.11626 -0.00984 0.13160 0.00571 -0.15112 0.09268 0.04014 -0.04309 0.18274 0.26412 -0.07713 0.18381 0.31141 -0.36569 0.32331 -0.75783 -0.28566 -0.25971 0.44550 0.41772 -0.07528 0.14022 -0.17497 -0.27530 -0.17956 -0.03000 0.11580 0.18393 -0.47168 0.38057 0.03541 0.00375 -0.01585 -0.01316 0.00312 -0.00015 0.00309 -0.00475 0.00077 -0.00873 0.01410 -0.00260 0.00156 -0.00060 -0.00008 0.00018 0.00011 0.00005 -0.00021 0.00068 0.00012 -0.00034 0.00033 0.00128 0.00089 0.00084 -0.00248 -0.00052 0.00994 0.00897 -0.01011 -0.01674 -0.00100 0.02320 -0.00112 -0.01595 -0.06146 -0.00662 -0.02881 0.04612 -0.04784 0.06793 -0.04296 0.03315 -0.05450 0.00818 -0.07611 -0.03101 0.03670 0.03823 -0.01758 -0.01148 0.04994 0.00695 0.02227 0.02609 -0.02355 0.03673 -0.34613 0.22824 -0.47263 -0.88497 0.73386 -0.94067 0.52796 0.51445 -0.19949 -0.20183 -0.10694 -0.38743 -0.59116 -0.24268 0.15013 0.29206 -0.26820 0.49639 0.08654 -0.33091 -0.02386 -0.21514 0.08505 0.48528 0.58891 0.18845 -0.25715 -0.16080 0.00104 -0.32684 -0.20088 -0.29120 0.03912 -0.36683 -0.36187 0.18125 0.10127 -0.20199 0.77155 0.31956 -0.30852 -1.03219 -0.85865 0.08914 -1.14420 -1.28384 0.94035 -1.46596 -0.34651 0.55042 -0.25240 0.67308 -0.08455 0.26528 -0.36210 0.28035 0.12202 0.18883 0.05304 -0.12915 -0.12237 -0.20762 0.24880 -0.32149 0.64728 -0.27815 -0.05034 0.01701 -0.07029 0.24060 -0.01407 -0.03288 -0.07170 0.00075 -0.00272 -0.02380 -0.00260 0.00378 0.00525 -0.00362 -0.01987 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13095 0.86128 1.02859 0.89222 1.33367 1.26907 1.34579 0.43751 0.39201 0.44060 1.13095 0.86128 1.02823 0.89280 1.25045 1.29787 1.40080 0.38233 0.40594 0.48578 1.13095 0.86128 1.02931 0.88884 1.41849 1.35046 1.17964 0.48935 0.44996 0.32823 1.13244 0.85924 0.97455 0.82557 1.09216 1.16742 1.15509 0.23550 0.35741 0.38130 1.15958 0.83064 0.85600 0.82573 0.88009 1.06796 1.02201 0.11698 0.33870 0.24309 1.15940 0.83090 0.84879 0.73339 0.92621 0.97439 1.13081 0.14254 0.18907 0.39698 1.17440 0.81398 0.73776 0.50999 0.84449 0.84269 0.86702 0.01257 -0.01189 0.00870 1.17419 0.81419 0.72345 0.68192 0.86342 0.91178 0.93498 0.10566 0.17372 0.21897 1.17470 0.81376 0.82933 0.22545 0.86807 0.73959 0.75161 0.09372 0.10076 0.09625 1.17420 0.81427 0.72597 0.69925 0.94295 0.92267 0.86632 0.23869 0.21103 0.13623 1.17453 0.81414 0.79743 0.22130 0.88136 0.82010 0.79887 0.09308 0.10607 0.13411 0.50223 0.21034 0.50291 0.22793 0.49853 0.20081 0.50956 0.24393 0.51047 0.25663 0.50710 0.24440 0.48912 0.17969 0.7034 -2.5204 1.5690 3.0510 -76.9570 -62.9669 -60.2362 5.6754 -0.1674 4.3100 -10.2369 3.7531 6.4838 5.6754 -0.1674 4.3100 42.0947 -5.1695 16.4709 7.2262 -31.5528 7.4200 2.1192 -9.2879 -1.0060 -8.7520 -1272.2519 -364.5594 -366.9353 119.4868 -48.3692 30.3536 29.7855 -41.6441 27.7097 -259.9103 -240.7186 -110.1494 24.5910 -8.0165 13.2340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.06150959999997 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.275268 0.000000 2.267287 2.265527 0.000000 5.233931 5.659914 4.123937 0.000000 3.775553 2.901272 2.968477 3.588407 0.000000 4.435800 3.945589 3.115279 2.356818 1.459292 0.000000 2.466329 2.456462 2.475277 3.697410 1.519359 2.365206 0.000000 3.044289 3.797712 2.894260 2.514102 2.428063 2.345109 1.553840 0.000000 1.412714 1.424026 1.413243 4.501838 2.508652 3.232352 1.550567 2.532323 0.000000 2.919831 2.952645 3.796264 4.906285 2.499743 3.635072 1.539734 2.602565 2.519665 0.000000 4.231359 4.472928 3.209854 1.258864 2.387193 1.386117 2.468040 1.540084 3.369572 3.737736 0.000000 2.681558 3.999473 2.721518 2.849403 3.319818 3.154953 2.237007 1.101201 2.587935 3.244882 2.187794 0.000000 3.716456 4.590360 3.966597 2.863778 3.031903 3.022605 2.201305 1.103451 3.409417 2.640360 2.155595 1.778850 0.000000 3.886878 2.434624 2.823426 4.316112 1.036099 2.047245 2.126184 3.250747 2.503207 3.044068 3.159641 3.975000 3.982094 0.000000 3.260121 2.629279 4.102502 5.756525 2.767666 4.135585 2.195242 3.555579 2.770622 1.103376 4.531801 4.175420 3.713987 2.977815 0.000000 2.618564 3.360186 4.099561 5.359989 3.470410 4.456191 2.194543 2.885938 2.789608 1.103371 4.284133 3.209257 2.792601 3.995544 1.793748 0.000000 3.938480 3.935673 4.613569 4.831118 2.701046 3.691217 2.156234 2.823138 3.469988 1.101406 3.765649 3.662188 2.498338 3.442647 1.784798 1.797109 0.000000 5.424248 4.708775 3.952464 2.694626 2.127672 1.021568 3.316273 3.304253 4.166251 4.460470 2.118086 4.120539 3.852192 2.505702 4.861592 5.358089 4.378525 0.000000 1.7904376 0.8186661 0.7797027 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= 123 123 123 123 123 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 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= 3240 NPrTT= 16905 LenC2= 3095 LenP2D= 11257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -677.969820453572 -677.891803222076 0.078017231496 -678.132992656089 -0.241189434013 -678.165038416567 -0.032045760478 -678.209628412168 -0.044589995601 -678.212852584537 -0.003224172369 -678.213081280867 -0.000228696330 -678.213102268145 -0.000020987278 -678.213138070425 -0.000035802280 -678.213138184357 -0.000000113932 -678.213138357915 -0.000000173558 -678.213138389002 -0.000000031087 -678.213138395009 -0.000000006007 -678.213138395093 -0.000000000084 -678.213138395108 -0.000000000016 -678.213138395111 -0.000000000002 -678.213138395 16 6.761026535924e+02 -2.999507595514e+03 9.444848294781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085439. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76754934e-01 -9.91587822e-01 6.17286545e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.018824854 0.046854630 0.052848514 0.036991411 -0.064071762 -0.005891731 -0.030280714 0.027124332 -0.060532196 -0.067245955 0.039288055 -0.002850590 0.018647255 -0.008555112 -0.005726850 -0.011006839 0.009441647 0.011716540 0.005582175 -0.000807799 0.001007531 0.004370567 0.006407490 0.008245171 -0.035312049 -0.014349030 0.014853742 0.004295037 -0.006283696 0.011043346 0.051546613 -0.041276408 -0.015917955 0.000327235 -0.003727764 -0.003177155 -0.000234011 -0.003861134 -0.004100395 0.002321066 0.001248259 0.004380635 0.002690437 -0.001120474 -0.003436376 0.002873817 0.004845762 0.002118388 -0.003022335 0.002307364 -0.002928595 -0.001368565 0.006535639 -0.001652025 0.067245955 0.023523090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.238440947913 -678.238459340243 -0.000018392330 -678.238459146659 0.000000193584 -678.238459490777 -0.000000344119 -678.238459542453 -0.000000051676 -678.238459559963 -0.000000017510 -678.238459560282 -0.000000000320 -678.238459560305 -0.000000000023 -678.238459560298 0.000000000007 -678.238459560 9 6.753258285987e+02 -2.987647054608e+03 9.391166246606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085572. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 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 -24.324654 -24.324603 -24.323043 -18.748187 -14.068742 -14.066761 -10.166338 -10.018258 -10.008395 -9.939306 -9.919685 -1.209136 -1.133348 -1.131705 -0.975463 -0.931516 -0.803319 -0.745930 -0.681128 -0.661369 -0.581710 -0.574403 -0.536322 -0.534295 -0.519113 -0.497527 -0.442035 -0.428594 -0.412217 -0.408261 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135.435702 135.433855 6.753258285987D+02 PT1078.900S 2018-04-15T14:35:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O N N C C C C C H H H H H H H -0.131695 -0.136427 -0.126507 -0.180660 -0.340778 -0.332470 0.200291 -0.602280 0.306750 -0.731576 0.159007 0.287431 0.269161 0.300657 0.246507 0.232907 0.248492 0.331190 0.00000 -14.06676 -10.16634 -10.01826 -10.00840 -9.93931 -9.91968 -1.20914 -1.13335 -1.13171 -0.97546 -0.93152 -0.80332 -0.74593 -0.68113 -0.66137 -0.58171 -0.57440 -0.53632 -0.53429 -0.51911 -0.49753 -0.44203 -0.42859 -0.41222 -0.40826 -0.40217 -0.39690 -0.38494 -0.37797 -0.37298 -0.36661 -0.36382 -0.35628 -0.35052 -0.34470 -0.28885 -0.21821 -0.19679 -0.03933 -0.00339 0.01148 0.01888 0.03676 0.05661 0.07190 0.09482 0.09821 0.10960 0.12964 0.13175 0.14502 0.15597 0.16969 0.18524 0.19920 0.20857 0.23238 0.25674 0.27707 0.28700 0.30969 0.31092 0.34218 0.34336 0.35684 0.37573 0.39670 0.41047 0.44157 0.45173 0.46841 0.49005 0.50648 0.52181 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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 -24.32465 -24.32460 -24.32304 -18.74819 -14.06874 -14.06676 -10.16634 -10.01826 -10.00840 -9.93931 -9.91968 -1.20914 -1.13335 -1.13171 -0.97546 -0.93152 -0.80332 -0.74593 -0.68113 -0.66137 -0.58171 -0.57440 -0.53632 -0.53429 -0.51911 -0.49753 -0.44203 -0.42859 -0.41222 -0.40826 -0.40217 -0.39690 -0.38494 -0.37797 -0.37298 -0.36661 -0.36382 -0.35628 -0.35052 -0.34470 -0.28885 -0.21821 -0.19679 -0.03933 -0.00339 0.01148 0.01888 0.03676 0.05661 0.07190 0.09482 0.09821 0.10960 0.12964 0.13175 0.14502 0.15597 0.16969 0.18524 0.19920 0.20857 0.23238 0.25674 0.27707 0.28700 0.30969 0.31092 0.34218 0.34336 0.35684 0.37573 0.39670 0.41047 0.44157 0.45173 0.46841 0.49005 0.50648 0.52181 0.56696 0.58040 0.66940 0.68276 0.72325 0.72963 0.75193 0.77154 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86123 1.03141 0.91028 1.32095 1.26499 1.32307 0.44331 0.41669 0.45307 1.13103 0.86124 1.03034 0.91188 1.27750 1.24309 1.38811 0.42392 0.41292 0.48953 1.13103 0.86122 1.03245 0.90675 1.39743 1.33869 1.17305 0.48611 0.45737 0.36288 1.13253 0.85917 0.97670 0.85148 1.05742 1.15082 1.16539 0.27637 0.36410 0.40398 1.15964 0.83058 0.86016 0.83666 0.89328 1.04334 1.01253 0.12661 0.30243 0.23655 1.15927 0.83107 0.83930 0.69549 0.97841 0.97990 1.10686 0.21263 0.18581 0.35592 1.17442 0.81396 0.73998 0.50421 0.84770 0.83604 0.86459 0.00233 0.00776 0.01513 1.17421 0.81417 0.72489 0.67968 0.85992 0.91403 0.92559 0.11373 0.17688 0.20133 1.17496 0.81366 0.82516 0.29856 0.82077 0.70576 0.73586 0.08454 0.09530 0.09026 1.17422 0.81428 0.72557 0.70950 0.94088 0.92336 0.85798 0.22234 0.20310 0.13504 1.17455 0.81422 0.79303 0.21079 0.85527 0.81558 0.81094 0.09736 0.09544 0.14465 0.50546 0.21448 0.50598 0.22500 0.49823 0.20167 0.50791 0.25106 0.50682 0.25753 0.50694 0.24682 0.48718 0.17447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O N N C C C C C H H H H H H H -0.156021 -0.169548 -0.146976 -0.237964 -0.301779 -0.344662 0.193882 -0.584434 0.355159 -0.706283 0.188153 0.280061 0.269018 0.300106 0.241036 0.235653 0.246244 0.338356 0.00000 4.40936203e-01 -1.21384063e+00 6.09326284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1207 -3.0853 1.5488 3.6295 -77.2585 -64.5365 -59.2585 6.6437 0.0800 5.6043 -10.2407 2.4813 7.7594 6.6437 0.0800 5.6043 47.9194 -8.0918 17.6954 13.7389 -32.8495 10.4924 1.2089 -11.4873 0.9950 -12.5007 -1211.6068 -385.2433 -392.8475 140.3631 -71.9005 52.1700 42.0578 -51.0049 38.1910 -266.4605 -232.2587 -119.3972 35.1870 -16.1220 27.0189 0 -678.2384596 6.362E-9 1.078E-5 -7.613675,1.8447872,5.7688878,4.9394533,0.059471,4.1666646 C01 [X(C5H7F3N2O1)] 0.4409362 -1.2138406 0.6093263 @ 0.000009576 0.000006913 -0.000011226 0.000004948 -0.000017993 -0.000010283 -0.000000143 -0.000021493 0.000006450 -0.000004068 -0.000004394 0.000004491 -0.000006109 -0.000013022 0.000000303 -0.000006313 -0.000012498 0.000011766 0.000007151 0.000010163 0.000015749 0.000005895 -0.000002607 0.000004819 -0.000025930 0.000010465 -0.000035638 0.000002650 0.000008794 -0.000006060 -0.000007078 0.000003306 0.000003863 0.000002137 0.000003637 -0.000013578 0.000008111 0.000010273 -0.000000989 -0.000005416 -0.000010158 0.000008108 0.000005978 0.000008081 0.000003539 0.000011299 0.000013349 -0.000004870 0.000008638 0.000013325 0.000007956 -0.000011327 -0.000006140 0.000015600 161.06150959999997 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287253 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.06150959999997 0 1 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14136.inp" -scrdir="/scratch/" chk=000287253-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 000287253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000078 0.017335 0.006813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.588351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.9660542279 124 292 124 43 43 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 0 161.06150959999997 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.275268 0.000000 2.267288 2.265528 0.000000 5.233931 5.659915 4.123938 0.000000 3.775553 2.901273 2.968477 3.588407 0.000000 4.435801 3.945590 3.115280 2.356819 1.459292 0.000000 2.466329 2.456463 2.475278 3.697410 1.519359 2.365206 0.000000 3.044289 3.797713 2.894261 2.514102 2.428064 2.345109 1.553840 0.000000 1.412714 1.424026 1.413243 4.501839 2.508653 3.232352 1.550568 2.532323 0.000000 2.919831 2.952645 3.796265 4.906286 2.499743 3.635072 1.539734 2.602565 2.519666 0.000000 4.231359 4.472929 3.209854 1.258864 2.387194 1.386117 2.468040 1.540084 3.369572 3.737737 0.000000 2.681558 3.999474 2.721519 2.849403 3.319819 3.154954 2.237007 1.101202 2.587935 3.244883 2.187794 0.000000 3.716456 4.590360 3.966597 2.863778 3.031903 3.022605 2.201304 1.103450 3.409418 2.640360 2.155595 1.778850 0.000000 3.886878 2.434624 2.823425 4.316111 1.036099 2.047244 2.126184 3.250747 2.503207 3.044069 3.159640 3.975000 3.982094 0.000000 3.260121 2.629279 4.102503 5.756525 2.767667 4.135586 2.195242 3.555579 2.770622 1.103376 4.531801 4.175420 3.713987 2.977816 0.000000 2.618564 3.360186 4.099561 5.359988 3.470410 4.456191 2.194542 2.885938 2.789609 1.103371 4.284132 3.209256 2.792601 3.995544 1.793748 0.000000 3.938480 3.935673 4.613569 4.831118 2.701046 3.691217 2.156234 2.823137 3.469989 1.101406 3.765650 3.662187 2.498338 3.442647 1.784798 1.797109 0.000000 5.424248 4.708775 3.952465 2.694626 2.127672 1.021568 3.316273 3.304253 4.166251 4.460471 2.118086 4.120539 3.852191 2.505701 4.861593 5.358089 4.378525 0.000000 C5H7F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.06150959999997 AuxInfo=1/0/N:10,8,11,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:3.3,11.1/rA:18FFFO1NNCCCCC3HHHHHHH/rB:;;;;s5;s5;s7;s1s2s3s7;s7;s4s6s8;s8;s8;s5;s10;s10;s10;s6;/rC:;;;;;;;;;;;;;;;;;; 1.7904369 0.8186659 0.7797026 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= 3240 NPrTT= 16905 LenC2= 3095 LenP2D= 11257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -677.975336520931 -677.224701083632 0.750635437299 -677.830315079606 -0.605613995974 -678.223153087015 -0.392838007409 -678.232609665928 -0.009456578913 -678.237626795112 -0.005017129184 -678.237964056248 -0.000337261135 -678.238252593634 -0.000288537386 -678.238276937422 -0.000024343788 -678.238278801274 -0.000001863853 -678.238422097061 -0.000143295787 -678.238422211144 -0.000000114083 -678.238422285300 -0.000000074156 -678.238422326360 -0.000000041060 -678.238422334429 -0.000000008069 -678.238422334902 -0.000000000473 -678.238422334936 -0.000000000033 -678.238422334938 -0.000000000003 -678.238422335 18 6.753259948629e+02 -2.987647034266e+03 9.391165628404e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31085776. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31078909. 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= 7750 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= 6.11D-15 1.75D-09 XBig12= 1.04D+02 5.66D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.11D-15 1.75D-09 XBig12= 4.84D+01 1.98D+00. 54 vectors produced by pass 2 Test12= 6.11D-15 1.75D-09 XBig12= 1.88D-01 4.73D-02. 54 vectors produced by pass 3 Test12= 6.11D-15 1.75D-09 XBig12= 1.80D-04 1.26D-03. 39 vectors produced by pass 4 Test12= 6.11D-15 1.75D-09 XBig12= 2.23D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 6.11D-15 1.75D-09 XBig12= 1.78D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.75D-09 XBig12= 5.71D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.718 9.922 58.369 2.636 2.170 69.297 140.952 23.941 94.021 18.085 12.739 130.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469.800S 2018-04-15T14:37:38.000+02:00 -24.32466 -24.32460 -24.32304 -18.74819 -14.06875 -14.06676 -10.16633 -10.01826 -10.00839 -9.93930 -9.91967 -1.20914 -1.13335 -1.13171 -0.97546 -0.93151 -0.80332 -0.74593 -0.68113 -0.66137 -0.58171 -0.57440 -0.53632 -0.53430 -0.51911 -0.49753 -0.44204 -0.42860 -0.41222 -0.40826 -0.40217 -0.39689 -0.38494 -0.37797 -0.37298 -0.36661 -0.36382 -0.35628 -0.35052 -0.34470 -0.28885 -0.21821 -0.19679 -0.03933 -0.00339 0.01149 0.01889 0.03677 0.05661 0.07190 0.09483 0.09822 0.10960 0.12964 0.13176 0.14501 0.15597 0.16973 0.18525 0.19920 0.20858 0.23244 0.25676 0.27708 0.28701 0.30969 0.31083 0.34217 0.34337 0.35683 0.37575 0.39670 0.41047 0.44159 0.45172 0.46843 0.49005 0.50651 0.52180 0.56696 0.58039 0.66942 0.68276 0.72325 0.72961 0.75192 0.77154 0.80380 0.81346 0.83902 0.85014 0.88228 0.90292 0.91252 0.93271 0.96555 1.00092 1.03658 1.05804 1.08010 1.09418 1.10678 1.14554 1.14825 1.16971 1.23114 1.29056 1.34730 1.44835 1.67039 1.85647 1.86451 2.13600 22.27015 22.39590 22.53531 22.59947 22.61702 31.41103 31.45744 41.54298 52.92077 52.92454 53.02585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O N N C C C C C H H H H H H H -0.156065 -0.169554 -0.147008 -0.237949 -0.301821 -0.344641 0.193933 -0.584411 0.355260 -0.706000 0.188072 0.280025 0.268999 0.300099 0.240967 0.235548 0.246181 0.338365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O N N C C C C C -0.156065 -0.169554 -0.147008 -0.237949 -0.001722 -0.006276 0.193933 -0.035387 0.355260 0.016696 0.188072 0.00000 6.48844545e-01 1.17385147e+00 4.89980806e-01 8.17178436e+01 9.92160217e+00 5.83686470e+01 2.63633855e+00 2.16971984e+00 6.92965531e+01 -14.3130 -7.9090 0.0008 0.0010 0.0014 14.8629 49.0508 61.4389 160.3058 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 49.0042 61.2511 160.3048 203.6645 219.6554 231.1585 302.7159 307.0195 317.9885 354.0336 440.8960 452.8702 462.5371 527.0569 539.9482 558.9633 606.9126 684.8867 693.8461 777.3102 869.4266 898.8752 947.4410 995.1241 1014.5554 1029.2163 1057.1050 1071.6790 1128.4751 1139.4032 1203.2004 1242.5984 1277.7597 1285.0877 1350.5577 1395.5308 1431.9930 1458.9068 1466.5221 1480.4778 1670.6641 3005.7595 3040.3231 3105.2343 3107.0151 3120.8089 3362.0254 3566.4476 6.8669 8.7797 6.0183 4.5068 1.2159 4.2897 2.9016 3.5516 4.6975 7.7083 2.5492 2.4593 5.9073 4.9088 5.4312 2.5541 6.0756 5.2000 5.5700 2.9518 3.5878 2.3281 1.7906 1.5420 6.7162 4.5154 5.3002 2.7448 1.6593 2.9709 2.8370 2.0682 1.5699 3.2054 1.5419 1.1997 1.3849 1.0881 1.0679 1.0641 9.1355 1.0356 1.0629 1.1009 1.1014 1.1006 1.0765 1.0797 0.0097 0.0194 0.0911 0.1101 0.0346 0.1351 0.1567 0.1972 0.2799 0.5692 0.2920 0.2972 0.7446 0.8034 0.9329 0.4702 1.3185 1.4371 1.5799 1.0508 1.5979 1.1083 0.9470 0.8997 4.0731 2.8182 3.4896 1.8573 1.2449 2.2725 2.4199 1.8815 1.5101 3.1189 1.6571 1.3766 1.6732 1.3645 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