Gaussian 09 GINC-KIMIK2101 CBGUSER 000005206 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 197.03102239999998 0 1 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19804.inp" -scrdir="/scratch/" chk=000005206.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 19 16 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 8 9 9 9 12 12 10 10 10 11 11 11 12 9 12 10 11 13 14 15 1.3508 1.3518 1.3499 1.3516 1.3498 1.3508 1.3577 1.4243 1.4189 1.5147 1.514 1.0966 1.0835 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 8 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 14 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 10 11 13 11 13 13 2 3 9 3 9 9 5 6 9 6 9 9 8 14 15 14 15 15 111.7743 109.09 108.2239 108.7056 112.5557 109.6993 108.4861 107.4232 107.8374 111.1469 107.7602 110.7511 111.7394 107.763 107.3833 110.8038 107.8156 111.7691 111.1197 108.5008 100.2006 108.792 113.4465 112.2766 112.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 8 8 8 11 11 11 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 11 13 7 14 15 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 59.1179 -178.111 -60.4711 179.0955 -70.4982 58.8198 -57.9121 61.4203 -178.4308 -178.0504 -58.718 61.431 61.0596 -179.608 -59.459 177.1561 56.9477 -63.5447 -62.207 177.5846 57.0922 59.3755 -60.8328 178.6747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 3081 NPrTT= 16551 LenC2= 2857 LenP2D= 10200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.00606 0.00644 0.01150 0.04634 0.05302 0.07556 0.08162 0.08614 0.08846 0.09184 0.10486 0.12315 0.15479 0.17136 0.18795 0.21290 0.23203 0.23733 0.24863 0.25126 0.25509 0.25779 0.27657 0.30540 0.32121 0.34013 0.34272 0.35901 0.37025 0.39106 0.44573 0.49483 0.53688 0.54608 0.54832 0.55036 0.55219 0.57174 RFO step: Lambda=-2.51078750D-06. 1 2 3 0.00268307 0.00000551 0.00000000 0.00000502 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.67917 2.64080 2.66006 2.67049 2.65204 2.64408 2.74813 2.75373 2.71752 2.92796 2.92271 2.09033 2.07646 2.08630 2.01142 1.91600 1.85377 1.95772 1.99201 1.87644 1.86922 1.87314 1.86275 1.89752 1.88478 1.99038 1.94961 1.87152 1.87969 1.93568 1.88199 1.91697 1.97427 1.91865 1.89724 1.85604 1.83324 1.96632 1.99190 1.69711 -2.42445 -0.38787 1.08833 3.12658 -0.97829 -0.96908 1.12002 -3.02009 -3.04766 -0.95856 1.18451 1.16498 -3.02910 -0.88603 -3.07575 1.14183 -0.96171 -0.96228 -3.02788 1.15176 1.11236 -0.95325 -3.05679 0.00060 -0.00020 -0.00021 -0.00043 0.00015 0.00001 0.00029 -0.00030 -0.00009 0.00005 0.00005 0.00011 0.00006 -0.00002 0.00019 -0.00002 -0.00001 -0.00002 0.00006 0.00002 -0.00002 0.00012 0.00010 -0.00035 0.00010 -0.00013 0.00018 0.00008 0.00002 -0.00006 -0.00001 -0.00011 0.00009 -0.00017 0.00006 0.00007 -0.00008 -0.00005 0.00017 -0.00003 0.00002 -0.00002 -0.00002 -0.00008 0.00005 0.00008 -0.00010 0.00007 0.00008 -0.00010 0.00007 0.00005 -0.00013 0.00005 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00016 0.00001 0.00001 -0.00029 -0.00001 0.00001 0.00046 -0.00018 0.00020 -0.00050 -0.00013 -0.00008 -0.00003 -0.00038 0.00076 -0.00006 0.00017 0.00013 0.00008 -0.00002 -0.00030 -0.00001 0.00013 -0.00027 0.00000 0.00012 0.00003 0.00005 0.00009 0.00012 -0.00014 -0.00023 0.00010 -0.00001 0.00013 -0.00072 -0.00010 -0.00004 0.00076 -0.00306 -0.00288 -0.00308 -0.00283 -0.00275 -0.00189 -0.00106 -0.00119 -0.00107 -0.00129 -0.00142 -0.00130 -0.00095 -0.00108 -0.00096 0.00009 0.00009 0.00036 0.00018 0.00019 0.00046 0.00000 0.00001 0.00028 0.00141 -0.00046 -0.00046 -0.00077 0.00041 0.00003 0.00056 -0.00094 -0.00015 0.00034 -0.00001 0.00037 0.00013 -0.00004 0.00057 0.00006 -0.00027 -0.00042 0.00015 0.00049 -0.00004 -0.00045 0.00023 -0.00171 0.00103 -0.00044 0.00131 0.00041 0.00014 -0.00041 -0.00007 -0.00045 0.00041 -0.00082 -0.00022 0.00043 -0.00084 0.00004 0.00132 0.00116 0.00121 0.00078 -0.00085 -0.00196 -0.00087 0.00178 -0.00027 0.00180 0.00199 -0.00007 0.00200 0.00161 -0.00044 0.00163 -0.00185 -0.00182 -0.00168 -0.00187 -0.00184 -0.00170 -0.00120 -0.00117 -0.00103 0.00157 -0.00044 -0.00045 -0.00106 0.00040 0.00003 0.00102 -0.00112 0.00005 -0.00017 -0.00014 0.00029 0.00010 -0.00042 0.00133 0.00000 -0.00010 -0.00029 0.00023 0.00047 -0.00034 -0.00046 0.00036 -0.00198 0.00103 -0.00032 0.00134 0.00046 0.00023 -0.00029 -0.00021 -0.00068 0.00051 -0.00083 -0.00010 -0.00029 -0.00095 0.00000 0.00209 -0.00189 -0.00167 -0.00230 -0.00368 -0.00471 -0.00276 0.00072 -0.00146 0.00073 0.00070 -0.00149 0.00070 0.00066 -0.00152 0.00067 -0.00176 -0.00173 -0.00132 -0.00169 -0.00165 -0.00124 -0.00119 -0.00116 -0.00075 2.68074 2.64036 2.65961 2.66942 2.65244 2.64411 2.74915 2.75261 2.71757 2.92779 2.92257 2.09062 2.07655 2.08588 2.01275 1.91601 1.85366 1.95743 1.99224 1.87691 1.86888 1.87268 1.86310 1.89554 1.88581 1.99006 1.95096 1.87198 1.87992 1.93539 1.88178 1.91629 1.97478 1.91782 1.89714 1.85575 1.83229 1.96633 1.99398 1.69522 -2.42612 -0.39017 1.08465 3.12187 -0.98105 -0.96836 1.11856 -3.01936 -3.04697 -0.96005 1.18522 1.16564 -3.03062 -0.88536 -3.07751 1.14010 -0.96303 -0.96396 -3.02953 1.15052 1.11116 -0.95440 -3.05754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000602 0.000143 0.009371 0.002684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.882376e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 8 9 9 9 12 12 10 10 10 11 11 11 12 9 12 10 11 13 14 15 1.4178 1.3974 1.4076 1.4132 1.4034 1.3992 1.4542 1.4572 1.4381 1.5494 1.5466 1.1062 1.0988 1.104 -DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 8 8 8 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 14 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 10 11 13 11 13 13 2 3 9 3 9 9 5 6 9 6 9 9 8 14 15 14 15 15 115.2461 109.7789 106.2129 112.1693 114.1335 107.5119 107.0987 107.3232 106.7275 108.7198 107.9899 114.0402 111.7046 107.2301 107.6985 110.9062 107.8299 109.834 113.1176 109.9308 108.7038 106.3434 105.0368 112.662 114.1272 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 12 9 9 9 8 8 8 11 11 11 13 13 13 8 8 8 10 10 10 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 11 13 7 14 15 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 97.237 -138.9105 -22.2234 62.3568 179.1396 -56.0521 -55.5244 64.1725 -173.0386 -174.6183 -54.9214 67.8675 66.7486 -173.5544 -50.7656 -176.2275 65.4222 -55.1019 -55.1343 -173.4847 65.9912 63.7334 -54.617 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.03102239999998 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.178423 0.000000 2.182660 2.182348 0.000000 4.165868 3.424397 2.674376 0.000000 4.735154 4.119441 4.182905 2.182239 0.000000 4.117149 2.578050 3.400848 2.177749 2.182305 0.000000 3.647288 4.287383 5.325759 5.813484 4.807508 4.894032 0.000000 2.772643 2.798331 3.593154 3.576610 2.757425 2.807607 2.253710 0.000000 2.365456 2.360621 2.373000 2.360651 2.372760 2.364450 3.530997 1.424292 0.000000 1.350828 1.351768 1.349875 2.921623 3.710699 2.880030 4.033033 2.394598 1.514707 0.000000 3.705915 2.888735 2.930277 1.351637 1.349823 1.350814 4.631812 2.381066 1.513984 2.519082 0.000000 2.440147 3.335080 4.033036 4.708154 4.075232 4.130170 1.357704 1.418895 2.353974 2.798571 3.669894 0.000000 2.649367 3.295289 2.647157 2.612096 2.638690 3.287048 3.832656 2.057403 1.096586 2.148636 2.132480 2.601275 0.000000 1.860477 2.921780 3.806648 5.037668 4.783008 4.385449 1.881029 2.100125 2.741565 2.566880 4.110499 1.083461 3.129699 0.000000 2.689748 4.054385 4.210623 4.890554 4.304383 4.764501 1.998769 2.093981 2.639129 3.194023 4.019917 1.093324 2.408095 1.812820 0.000000 1.1626516 0.7830611 0.5653146 -24.33237 -24.28524 -18.83780 -10.19652 -10.19111 -10.04843 -10.04564 -1.27867 -1.26376 -1.18727 -1.17755 -1.16995 -1.16566 -1.14708 -1.03700 -0.80481 -0.69502 -0.66406 -0.64079 -0.59470 -0.59190 -0.58167 -0.56536 -0.56082 -0.54190 -0.51823 -0.49157 -0.47994 -0.44708 -0.44354 -0.43154 -0.43053 -0.42010 -0.41161 -0.40142 -0.39357 -0.39212 -0.38791 -0.38560 -0.37551 -0.36238 -0.33576 -0.32761 -0.27292 -0.02936 0.01276 0.02896 0.04748 0.05613 0.06087 0.08182 0.08877 0.10004 0.12107 0.15652 0.16690 0.18705 0.19491 0.21725 0.22716 0.24881 0.26106 0.28563 0.30034 0.30659 0.32170 0.34947 0.38298 0.39260 0.41013 0.44485 0.61505 0.65204 0.68683 0.71179 0.71491 0.74075 0.76256 0.77858 0.79156 0.80631 0.84994 0.87456 0.88007 0.89074 0.89941 0.92082 0.95809 0.97695 0.99647 1.01277 1.03278 1.05857 1.06695 1.08041 1.09787 1.14356 1.15461 1.18716 1.20671 1.25080 1.69142 1.80512 1.81329 1.88525 1.91077 1.92496 2.10996 2.16131 22.18832 22.31481 22.42645 22.48907 41.48980 52.88171 52.88897 52.93459 52.94732 52.95104 53.00733 53.03161 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 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0.97418 -0.36865 -1.56529 1.84013 3.13052 -1.31061 -0.27956 0.16417 -0.03336 0.28754 0.16586 -0.08880 -0.18116 -0.15389 -0.03592 0.02608 -0.19762 -0.06121 0.01756 -0.01951 -0.01515 -0.00897 0.02082 -0.01012 0.00507 0.00001 -0.00003 0.00006 0.00001 0.00003 0.00002 -0.00006 -0.00016 -0.00022 -0.00014 -0.00019 -0.00053 0.00422 -0.00095 0.00580 -0.00069 -0.00008 0.00078 0.01819 0.01161 -0.02159 0.02048 0.11561 -0.04766 0.02639 0.00651 0.06596 0.01581 -0.01369 -0.03301 0.12391 0.12988 0.03571 -0.02299 -0.01921 0.02766 -0.00838 -0.00214 -0.02821 0.02827 0.02238 -0.00082 0.02269 -0.02962 0.00269 -0.00942 0.03171 0.11503 -0.17951 -0.00541 0.02833 -0.04103 -0.05301 0.00624 0.02082 0.01932 -0.02962 0.03397 0.00057 -0.05691 -0.01985 -0.02593 0.07922 0.07077 -0.00031 -0.03738 -0.03296 -0.03989 -0.02114 0.05670 -0.11874 -0.01494 -0.07428 0.07604 0.05348 -0.12100 -0.01428 0.08066 0.11738 0.08174 -0.05253 0.00520 -0.24972 0.05048 0.15871 -0.03638 -0.29749 -0.03464 0.14552 0.07035 -0.08358 -0.00386 0.01793 0.14115 0.18983 -0.38086 -0.38772 0.35681 -0.34051 -0.43804 -0.12207 -0.87933 0.49207 -0.35823 0.31155 -0.14547 0.19861 -0.03047 -0.09800 0.16981 0.07896 -0.03700 0.03213 0.03593 0.01998 -0.00237 0.02727 -0.00051 0.01361 0.00397 0.00338 0.00491 -0.00119 0.00503 -0.00193 -0.00293 -0.00039 0.00007 -0.00028 -0.00001 0.00010 -0.00001 -0.00078 -0.00045 0.00057 -0.00047 -0.00085 0.00375 0.00253 -0.00069 0.00801 0.00851 0.00170 0.00080 -0.00695 -0.00166 0.00277 -0.01850 0.01275 -0.02131 0.02654 0.00155 0.02130 -0.00243 -0.01210 -0.03013 0.04150 0.05174 -0.00312 0.01376 -0.02140 0.00306 -0.00108 0.00899 -0.00677 0.03740 0.01491 -0.02092 -0.00317 -0.02277 0.01364 0.00543 0.02764 0.09275 -0.22802 -0.08774 0.26269 -0.36521 -0.52873 0.18556 0.48493 0.24701 -0.53075 0.53424 -0.34408 -0.73897 -0.55098 -0.52322 1.17720 1.20317 0.01874 -0.81992 -0.39047 -0.29892 -0.30211 0.40303 -0.42094 -0.13819 -0.71031 0.41228 0.39628 -0.42703 -0.67947 0.04963 0.29104 -0.37009 0.04764 0.08030 0.49521 -0.68073 -0.95541 -0.19748 0.13683 -0.52373 -0.36523 -0.72239 0.86068 -0.21969 -0.78667 0.13568 -0.30973 -0.11411 1.05472 -0.94660 0.49804 0.11496 0.83252 1.71651 -1.29631 0.35394 -0.47407 0.68738 -0.26457 -0.04382 0.10245 0.68417 0.01524 -0.30674 -0.29344 0.06317 -0.02164 0.04427 -0.16546 0.07111 0.03355 0.00421 -0.00863 -0.00666 -0.03898 0.07615 0.01532 0.00516 0.00001 -0.00005 0.00000 0.00002 0.00003 0.00003 -0.00011 -0.00010 -0.00002 -0.00025 -0.00019 -0.00052 0.00101 -0.00006 0.00023 0.00054 -0.00048 0.00033 0.01754 0.01323 -0.02117 0.02352 0.11392 -0.03692 -0.02726 -0.02047 0.06793 0.03018 0.00268 -0.10509 -0.03261 -0.14032 0.09751 0.02726 -0.02415 0.00104 -0.00055 -0.02442 -0.00436 -0.01072 0.02588 0.00749 0.02271 -0.03357 0.00122 -0.02210 0.12794 -0.02900 0.14406 0.00013 -0.00648 -0.04388 -0.01651 0.00317 0.01130 0.00624 -0.02431 -0.00029 -0.07541 -0.00501 -0.07212 0.01854 -0.07966 -0.04755 -0.02681 0.04538 0.07379 -0.06296 0.01658 0.01818 -0.08001 -0.03521 -0.05556 0.04749 -0.03935 -0.17578 -0.05614 0.04189 0.04255 -0.08260 -0.06630 0.00025 -0.17892 0.21110 0.17051 0.08918 -0.12548 0.25365 -0.28260 0.18807 -0.32575 -0.08933 0.29898 -0.00961 0.03485 -0.62850 0.67671 -0.61224 0.03309 -0.09097 0.30646 0.17609 -0.09713 -0.28030 0.42224 0.16886 0.08092 -0.00371 -0.05290 0.21607 0.04727 0.00484 -0.02696 0.07060 0.01465 0.00865 0.02810 0.00046 0.01024 0.00101 0.00288 0.00258 -0.00037 0.01085 0.00116 -0.00427 -0.00026 0.00018 -0.00009 -0.00007 0.00002 0.00001 -0.00039 -0.00067 -0.00010 0.00008 -0.00075 0.00382 0.00321 -0.00091 -0.00112 0.00241 0.00120 -0.00467 -0.01019 -0.00309 0.00446 0.00104 0.00469 -0.00637 -0.00972 0.00432 0.02615 0.00523 -0.00017 -0.04812 -0.00678 -0.06200 0.05191 0.02227 -0.03498 0.01579 -0.00726 -0.01324 -0.01332 0.01223 0.01681 0.00962 0.04151 -0.03398 -0.00137 -0.01337 0.16943 -0.03921 0.23067 -0.12217 0.15635 -0.25101 -0.41392 0.27059 0.43790 0.20169 -0.74170 0.08096 -1.16917 -0.45458 -0.77741 0.29693 -0.97082 -0.73197 -0.32339 0.96809 0.63735 -0.45581 -0.01861 0.24238 -0.00428 -0.39484 0.11188 0.27600 -0.09540 -0.70460 -0.56922 0.07641 0.34202 -0.56372 0.05545 0.11452 0.42411 -0.28719 -0.71566 0.09207 0.35378 -0.11444 -0.07603 -1.31640 0.73142 -0.25394 -0.14019 -0.04966 -1.17611 1.42588 -1.21934 1.25326 -0.29555 -0.14241 -0.81849 -0.84940 0.67833 -0.05952 0.21727 0.30488 0.04758 -0.20215 0.06107 0.27047 0.03436 -0.33543 -0.12175 -0.02953 -0.00950 -0.00087 -0.18088 0.06482 0.03564 0.01464 -0.01830 -0.00657 -0.02966 0.02891 0.00538 0.00860 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13097 0.86124 1.02920 0.90027 1.17816 1.37524 1.39012 0.33381 0.46127 0.48137 1.13099 0.86123 1.03267 0.89611 1.41008 1.42172 1.10298 0.48661 0.47908 0.28342 1.13098 0.86123 1.03210 0.89567 1.26161 1.30214 1.37203 0.38746 0.40776 0.46401 1.13098 0.86124 1.03141 0.89734 1.22480 1.34359 1.36844 0.36083 0.44210 0.46200 1.13098 0.86123 1.03233 0.89821 1.41548 1.12812 1.39071 0.48190 0.30153 0.47501 1.13098 0.86123 1.03228 0.89729 1.41600 1.41428 1.10516 0.47953 0.48874 0.28316 1.13095 0.86136 1.02438 0.90338 1.24375 1.32552 1.37174 0.40402 0.43841 0.46852 1.13232 0.85936 0.94505 0.89693 0.95137 1.19712 1.29939 0.12115 0.40213 0.41026 1.17422 0.81404 0.74946 0.56742 0.82747 0.84264 0.97329 0.03697 0.07023 0.21650 1.17464 0.81391 0.82904 0.18910 0.72628 0.90500 0.74817 0.08502 0.08456 0.06747 1.17462 0.81388 0.82549 0.19035 0.86999 0.76238 0.74469 0.09078 0.07963 0.07345 1.17443 0.81408 0.78129 0.55666 0.69382 0.88139 0.96972 0.02604 0.09200 0.13527 0.51016 0.19680 0.52666 0.22583 0.52294 0.27665 0.8028 -1.3898 -2.8951 3.3102 -70.6276 -72.2788 -63.5826 -3.9367 -2.9701 -1.7722 -1.7979 -3.4492 5.2471 -3.9367 -2.9701 -1.7722 -15.7275 -4.3267 -1.5812 -6.9709 -12.7572 -2.2362 1.6381 1.6253 3.8023 -2.8315 -1122.4279 -654.8190 -200.3840 -43.1112 -15.2633 -2.3673 0.1137 4.4033 1.1647 -304.2654 -204.9632 -142.5082 -6.9506 -0.8484 3.2132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.03102239999998 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.267768 0.000000 2.267223 2.269233 0.000000 4.297942 3.430155 2.791354 0.000000 4.827916 4.349767 4.307625 2.267479 0.000000 4.333612 2.863219 3.790292 2.270893 2.264893 0.000000 4.037497 5.084177 4.983135 4.837945 3.477262 4.695432 0.000000 2.799371 2.967452 3.704125 3.664379 2.840311 2.796028 2.368247 0.000000 2.412615 2.473390 2.448532 2.439044 2.415476 2.459486 2.909249 1.457211 0.000000 1.417756 1.397450 1.407645 2.968830 3.808845 3.102365 4.111083 2.460119 1.549409 0.000000 3.810720 3.019742 3.100712 1.413160 1.403400 1.399185 3.806322 2.402931 1.546633 2.598522 0.000000 3.080986 4.071671 4.474276 4.777631 3.745016 4.204460 1.454247 1.438050 2.445196 3.320942 3.615396 0.000000 2.694491 3.380415 2.617564 2.696516 2.599514 3.368572 2.518847 2.136244 1.106157 2.157703 2.149810 2.542481 0.000000 3.871165 4.657224 5.421265 5.608434 4.347925 4.653026 2.084963 2.023681 3.340309 4.161224 4.326277 1.098813 3.592006 0.000000 2.473786 4.035052 4.205658 5.131028 4.507853 4.828843 2.058462 2.123740 2.729522 3.152191 4.160407 1.104023 2.668775 1.848786 0.000000 0.9359916 0.8573169 0.5706463 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= 124 124 124 125 125 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 16551 LenC2= 2831 LenP2D= 10031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 126 126 126 126 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -927.213365356040 -927.215491532091 -0.002126176051 -927.394842769937 -0.179351237845 -927.396963420972 -0.002120651036 -927.398862392068 -0.001898971095 -927.399011700405 -0.000149308337 -927.399013654402 -0.000001953998 -927.398963792162 0.000049862241 -927.398963912466 -0.000000120304 -927.398963962444 -0.000000049978 -927.398963991668 -0.000000029224 -927.398963992522 -0.000000000854 -927.398963992577 -0.000000000055 -927.398963992596 -0.000000000019 -927.398963993 14 9.250824839001e+02 -3.970434662120e+03 1.232621648396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15850523e-01 -5.46808223e-01 -1.13900053e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 9 9 8 6 6 6 6 1 1 1 0.032720368 -0.036834459 -0.021633582 0.001338084 -0.006403802 0.046634391 -0.033236762 -0.030537308 -0.020724531 -0.037715231 -0.024997212 -0.023394590 -0.000057773 0.042666259 -0.015796405 -0.006200208 0.002150519 0.047397722 0.032002043 0.051401234 0.016448920 -0.009296641 0.017474823 0.015768279 0.012024280 0.008841970 -0.016451845 -0.020917151 0.020603261 -0.000692175 0.023416503 -0.005842104 0.000829211 0.017792075 -0.022072007 -0.003774654 -0.004758858 -0.005657921 -0.010509393 -0.003236417 -0.009472439 -0.001243405 -0.003874310 -0.001320815 -0.012857943 0.051401234 0.022269592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -927.449135833777 -927.449483512481 -0.000347678704 -927.449472864225 0.000010648255 -927.449489695070 -0.000016830844 -927.449556963583 -0.000067268513 -927.449556956617 0.000000006966 -927.449557202213 -0.000000245596 -927.449557226206 -0.000000023992 -927.449557232604 -0.000000006399 -927.449557232864 -0.000000000260 -927.449557232885 -0.000000000021 -927.449557232874 0.000000000011 -927.449557233 12 9.236968880273e+02 -3.914560814057e+03 1.205985926397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104101. IVT= 67972 IEndB= 67972 NGot= 2818572288 MDV= 2786492316 LenX= 2786492316 LenY= 2786475999 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -24.343140 -24.341538 -24.341130 -24.334861 -24.333921 -24.333590 -24.288883 -18.851854 -10.194663 -10.190475 -10.060993 -10.057053 -1.231784 -1.223486 -1.154040 -1.152147 -1.145897 -1.144623 -1.116601 -1.024082 -0.798411 -0.685940 -0.669032 -0.622355 -0.571669 -0.570257 -0.560811 -0.547371 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105.847103 135.442706 135.441751 135.444101 135.434134 135.434159 135.434374 135.433203 9.236968880273D+02 PT749.700S 2017-04-14T06:05:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F O C C C C H H H -0.141643 -0.104895 -0.115003 -0.122738 -0.115513 -0.108677 -0.172033 -0.215066 -0.272238 0.376805 0.374744 -0.124692 0.293033 0.247510 0.200407 0.00000 -24.33359 -24.28888 -18.85185 -10.19466 -10.19047 -10.06099 -10.05705 -1.23178 -1.22349 -1.15404 -1.15215 -1.14590 -1.14462 -1.11660 -1.02408 -0.79841 -0.68594 -0.66903 -0.62235 -0.57167 -0.57026 -0.56081 -0.54737 -0.53833 -0.52454 -0.50877 -0.47855 -0.46572 -0.42857 -0.42630 -0.41784 -0.41744 -0.40377 -0.39997 -0.39230 -0.38597 -0.38435 -0.38016 -0.37895 -0.37179 -0.37000 -0.34547 -0.32416 -0.30143 -0.05504 -0.01599 -0.00168 0.00895 0.01254 0.02227 0.02801 0.06042 0.08573 0.09022 0.12778 0.13911 0.14570 0.17551 0.22436 0.23206 0.23939 0.25342 0.26971 0.27406 0.29808 0.30624 0.36103 0.37899 0.39507 0.41545 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13104 0.86123 1.03188 0.91097 1.17537 1.34235 1.39007 0.37356 0.45403 0.49154 1.13105 0.86120 1.03553 0.90501 1.38837 1.38931 1.12950 0.48005 0.46945 0.33324 1.13105 0.86120 1.03426 0.90876 1.24948 1.37378 1.28233 0.40417 0.46546 0.42782 1.13105 0.86121 1.03384 0.90906 1.17651 1.38823 1.34061 0.36045 0.48450 0.46045 1.13104 0.86120 1.03435 0.90912 1.40967 1.10247 1.39478 0.48553 0.31850 0.48719 1.13104 0.86120 1.03477 0.90782 1.40458 1.41277 1.08950 0.48254 0.49256 0.30904 1.13103 0.86134 1.02412 0.92851 1.39102 1.25775 1.25514 0.51744 0.42911 0.43004 1.13241 0.85930 0.95124 0.90554 0.95520 1.31159 1.14642 0.15032 0.46793 0.36134 1.17433 0.81408 0.74773 0.59913 0.79257 0.85554 0.94635 0.02437 0.07373 0.18059 1.17490 0.81386 0.82835 0.25281 0.69343 0.88976 0.69752 0.08051 0.08292 0.07146 1.17487 0.81384 0.82336 0.26279 0.80817 0.76325 0.71485 0.07949 0.08683 0.07054 1.17466 0.81410 0.79472 0.54451 0.79850 0.84759 0.82160 0.08157 0.10627 0.11715 0.50011 0.18547 0.51297 0.24744 0.51328 0.25271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F O C C C C H H H -0.162040 -0.122706 -0.138322 -0.145907 -0.133852 -0.125820 -0.225495 -0.241297 -0.208405 0.414482 0.402012 -0.100671 0.314413 0.239596 0.234011 0.00000 1.04596575e+00 -2.54574496e-01 -3.45930114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6586 -0.6471 -0.8793 2.8740 -62.2213 -73.5749 -67.7086 -1.4029 1.7816 1.6916 5.6136 -5.7400 0.1264 -1.4029 1.7816 1.6916 37.3074 7.0203 18.6721 -1.6127 1.5880 16.4021 1.0057 1.7036 13.7805 7.3319 -814.2066 -829.5440 -278.2747 -25.7343 73.0975 -31.0383 1.0223 65.1198 -1.2731 -294.2391 -203.3268 -189.7525 16.2001 29.1539 -17.4740 0 -927.4495572 3.179E-9 2.657E-4 4.1736082,-4.2675558,0.0939476,-1.0429993,1.3246012,1.2576314 C01 [X(C4H3F7O1)] 1.0459658 -0.2545745 -0.3459301 @ 0.000607440 -0.000116767 -0.000110344 0.000176142 0.000134068 -0.000127689 0.000199217 0.000042151 0.000091432 0.000381056 0.000102246 0.000178298 0.000099582 0.000142158 -0.000002113 -0.000004177 0.000040290 0.000019630 -0.000109654 0.000214224 -0.000191219 -0.000135524 -0.000053204 -0.000394566 0.000314023 0.000029154 0.000313881 -0.001173387 -0.000088783 0.000102928 -0.000477356 -0.000256494 -0.000085667 0.000238269 -0.000349740 0.000238823 0.000041347 0.000072921 -0.000092903 -0.000047987 0.000087838 0.000083141 -0.000108990 -0.000000065 -0.000023633 197.03102239999998 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000005206 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H3F7O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 197.03102239999998 0 1 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21102.inp" -scrdir="/scratch/" chk=000005206-Freq.chk nprocshared=8 mem=21GB #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 000005206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 19 16 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 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 (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| 0.001075 0.000257 0.104752 0.033381 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.415689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.4284267721 126 300 126 49 49 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.03102239999998 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.267768 0.000000 2.267223 2.269233 0.000000 4.297942 3.430154 2.791354 0.000000 4.827916 4.349767 4.307625 2.267478 0.000000 4.333612 2.863218 3.790292 2.270893 2.264893 0.000000 4.037497 5.084177 4.983135 4.837945 3.477263 4.695433 0.000000 2.799371 2.967453 3.704126 3.664379 2.840312 2.796028 2.368247 0.000000 2.412615 2.473390 2.448533 2.439044 2.415475 2.459487 2.909249 1.457212 0.000000 1.417756 1.397450 1.407646 2.968829 3.808845 3.102365 4.111084 2.460120 1.549409 0.000000 3.810720 3.019742 3.100712 1.413160 1.403400 1.399185 3.806323 2.402932 1.546633 2.598523 0.000000 3.080985 4.071671 4.474276 4.777631 3.745016 4.204460 1.454247 1.438050 2.445195 3.320942 3.615396 0.000000 2.694491 3.380414 2.617564 2.696516 2.599513 3.368572 2.518847 2.136244 1.106157 2.157703 2.149810 2.542480 0.000000 3.871165 4.657225 5.421266 5.608434 4.347926 4.653027 2.084963 2.023681 3.340309 4.161225 4.326278 1.098814 3.592006 0.000000 2.473785 4.035053 4.205658 5.131027 4.507853 4.828844 2.058463 2.123741 2.729522 3.152191 4.160408 1.104023 2.668776 1.848787 0.000000 C4H3F7O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.03102239999998 AuxInfo=1/0/N:12,9,10,11,7,1,2,3,4,5,6,8/E:(3,4)(6,7,8,9,10,11)/rA:15FFFFFFFOCCCCHHH/rB:;;;;;;;s8;s1s2s3s9;s4s5s6s9;s7s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;; 0.9359916 0.8573168 0.5706463 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= 3081 NPrTT= 16551 LenC2= 2831 LenP2D= 10031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -927.240213340451 -927.201108259243 0.039105081208 -927.443308718601 -0.242200459357 -927.447234180096 -0.003925461496 -927.449316877221 -0.002082697125 -927.449459514610 -0.000142637389 -927.449464419257 -0.000004904647 -927.449521872259 -0.000057453002 -927.449521685377 0.000000186882 -927.449522125043 -0.000000439667 -927.449522140734 -0.000000015691 -927.449522146107 -0.000000005374 -927.449522146630 -0.000000000523 -927.449522146641 -0.000000000011 -927.449522146634 0.000000000007 -927.449522147 15 9.236971661750e+02 -3.914561317960e+03 1.205986202866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104305. IVT= 68176 IEndB= 68176 NGot= 2818572288 MDV= 2786492112 LenX= 2786492112 LenY= 2786475795 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040874. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.86D-15 2.08D-09 XBig12= 4.93D+01 1.91D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.86D-15 2.08D-09 XBig12= 1.93D+01 6.60D-01. 45 vectors produced by pass 2 Test12= 7.86D-15 2.08D-09 XBig12= 1.62D-01 4.53D-02. 45 vectors produced by pass 3 Test12= 7.86D-15 2.08D-09 XBig12= 3.59D-04 3.10D-03. 41 vectors produced by pass 4 Test12= 7.86D-15 2.08D-09 XBig12= 4.99D-08 2.80D-05. 7 vectors produced by pass 5 Test12= 7.86D-15 2.08D-09 XBig12= 5.48D-12 4.18D-07. 3 vectors produced by pass 6 Test12= 7.86D-15 2.08D-09 XBig12= 1.70D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.347 -1.475 47.327 1.796 -0.943 46.326 88.919 -0.999 69.226 1.217 -2.047 84.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.600S 2017-04-14T06:06:12.000+02:00 -24.34313 -24.34153 -24.34112 -24.33483 -24.33392 -24.33359 -24.28889 -18.85185 -10.19465 -10.19047 -10.06100 -10.05705 -1.23178 -1.22348 -1.15404 -1.15214 -1.14589 -1.14461 -1.11661 -1.02408 -0.79841 -0.68593 -0.66903 -0.62235 -0.57166 -0.57025 -0.56080 -0.54736 -0.53833 -0.52454 -0.50878 -0.47856 -0.46572 -0.42856 -0.42630 -0.41783 -0.41743 -0.40376 -0.39996 -0.39229 -0.38596 -0.38435 -0.38015 -0.37895 -0.37178 -0.37000 -0.34548 -0.32417 -0.30143 -0.05502 -0.01598 -0.00167 0.00896 0.01255 0.02228 0.02802 0.06042 0.08573 0.09021 0.12778 0.13910 0.14572 0.17551 0.22436 0.23211 0.23939 0.25343 0.26975 0.27409 0.29816 0.30626 0.36101 0.37900 0.39499 0.41551 0.43204 0.60608 0.66414 0.67436 0.71061 0.72309 0.72895 0.75259 0.77254 0.78278 0.79723 0.82328 0.84375 0.88891 0.89943 0.90511 0.93750 0.95341 0.96566 0.99444 1.01618 1.02367 1.03539 1.05835 1.08251 1.10137 1.12766 1.13547 1.15141 1.17000 1.22866 1.61651 1.75940 1.77424 1.84808 1.88848 1.89192 2.10185 2.13254 22.16713 22.32022 22.37124 22.47620 41.45250 52.86278 52.86927 52.90771 52.92352 52.93225 53.00320 53.01504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F O C C C C H H H -0.162055 -0.122725 -0.138344 -0.145955 -0.133869 -0.125860 -0.225483 -0.241283 -0.208509 0.414543 0.402194 -0.100697 0.314442 0.239606 0.233995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F F F F F O C C C C -0.162055 -0.122725 -0.138344 -0.145955 -0.133869 -0.125860 -0.225483 -0.241283 0.105933 0.414543 0.402194 0.372904 0.00000 8.37173798e-01 -7.50989961e-01 -1.17665321e-01 5.83465591e+01 -1.47496285e+00 4.73269387e+01 1.79566720e+00 -9.43045644e-01 4.63255257e+01 -8.5636 -0.0017 -0.0015 -0.0011 5.4199 8.4285 22.7667 44.1482 57.4953 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 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 22.6301 44.1199 57.4625 97.1885 150.1986 172.8357 200.3354 260.8424 261.8388 296.0264 329.2636 388.9824 445.0928 462.2196 475.8239 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