Gaussian 09 GINC-KIMIK2028 CBGUSER 000009881 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.03320639999998 0 1 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29461.inp" -scrdir="/scratch/" chk=000009881.chk nprocshared=4 mem=7GB #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 000009881 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 16 16 16 16 14 12 12 12 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 6 7 8 10 10 10 8 8 9 10 9 7 7 8 9 11 12 13 1.3537 1.3536 1.363 1.4311 1.2245 1.2378 1.2378 1.4961 1.4907 1.0942 1.0933 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 1 1 1 2 2 7 3 3 4 3 3 3 11 11 12 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 6 8 8 2 7 9 7 9 9 4 8 8 11 12 13 12 13 13 115.5399 125.4327 117.2509 117.3042 108.0374 104.5356 114.1003 104.6625 115.3619 109.1876 126.0879 110.2126 123.6874 110.2419 108.1143 110.2622 108.7188 110.7121 108.7237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 5 5 5 6 6 6 1 1 2 2 7 7 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 4 8 11 12 13 1 2 9 1 2 9 3 4 3 4 3 4 0.0055 178.7736 -61.2903 179.9906 61.2539 -147.5254 -34.042 90.0033 33.6786 147.162 -88.7928 154.6576 -26.5388 28.6829 -152.5135 -88.8046 89.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 13 13 13 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= 2211 NPrTT= 11847 LenC2= 2102 LenP2D= 7725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.81D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00383 0.01043 0.02194 0.04434 0.06471 0.07631 0.08821 0.10211 0.10794 0.12003 0.13155 0.16036 0.16094 0.18801 0.20706 0.22403 0.24157 0.24906 0.25420 0.26050 0.28580 0.31774 0.32014 0.34336 0.34413 0.34731 0.49342 0.52345 0.54143 0.81760 0.87576 0.94574 RFO step: Lambda=-4.27086192D-08. 1 2 3 0.00229219 0.00000371 0.00000000 0.00000354 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.64495 2.64373 2.59374 2.81644 2.34316 2.39844 2.41938 3.00804 2.92932 2.08243 2.07344 2.08244 2.03015 2.23843 2.06005 1.98459 1.89585 1.85228 1.93723 1.88266 1.95578 1.93613 2.22938 1.87899 2.17468 1.91102 1.82349 1.91257 1.94654 1.92138 1.94626 -0.02042 3.13796 -1.04104 -3.12789 1.06800 -1.79512 0.23407 2.38218 1.33181 -2.92219 -0.77408 -3.04166 0.11606 1.11850 -2.00696 -0.98684 2.17088 0.00004 0.00001 -0.00008 -0.00007 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00011 0.00001 -0.00013 -0.00044 -0.00008 -0.00003 -0.00006 0.00039 -0.00009 0.00005 -0.00004 0.00004 0.00023 -0.00001 -0.00016 0.00016 -0.00001 -0.00008 0.00001 -0.00015 0.00019 0.00001 0.00008 0.00001 -0.00009 0.00008 0.00018 0.00023 -0.00011 -0.00034 -0.00001 -0.00007 -0.00011 -0.00197 -0.00199 -0.00220 0.00242 0.00229 0.00244 0.00234 0.00222 0.00236 -0.00129 -0.00134 -0.00143 -0.00148 -0.00137 -0.00142 -0.00001 -0.00004 -0.00005 0.00000 0.00008 0.00001 -0.00007 0.00010 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00005 -0.00006 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00006 0.00008 -0.00002 -0.00008 0.00001 0.00000 -0.00004 0.00010 0.00000 -0.00005 -0.00002 -0.00158 -0.00150 -0.00151 -0.00001 -0.00006 -0.00002 -0.00005 -0.00010 -0.00006 0.00006 0.00009 0.00010 0.00014 0.00005 0.00008 0.00010 -0.00003 -0.00018 -0.00045 -0.00001 -0.00002 -0.00012 0.00049 -0.00008 0.00004 -0.00001 0.00004 0.00026 0.00004 -0.00021 0.00017 -0.00005 -0.00010 0.00001 -0.00013 0.00020 0.00005 0.00002 0.00009 -0.00011 0.00000 0.00019 0.00023 -0.00014 -0.00024 0.00000 -0.00011 -0.00013 -0.00355 -0.00349 -0.00371 0.00241 0.00224 0.00243 0.00229 0.00212 0.00231 -0.00123 -0.00125 -0.00132 -0.00134 -0.00132 -0.00134 2.64505 2.64370 2.59356 2.81599 2.34315 2.39842 2.41926 3.00853 2.92924 2.08247 2.07343 2.08248 2.03040 2.23847 2.05984 1.98476 1.89580 1.85217 1.93724 1.88253 1.95598 1.93618 2.22940 1.87908 2.17457 1.91103 1.82368 1.91280 1.94639 1.92114 1.94626 -0.02053 3.13783 -1.04459 -3.13138 1.06429 -1.79271 0.23631 2.38461 1.33409 -2.92007 -0.77178 -3.04289 0.11481 1.11718 -2.00830 -0.98816 2.16954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000022 0.006570 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.865062e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 6 7 8 10 10 10 8 8 9 10 9 7 7 8 9 11 12 13 1.3996 1.399 1.3726 1.4904 1.2399 1.2692 1.2803 1.5918 1.5501 1.102 1.0972 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 9 5 5 6 1 1 1 2 2 7 3 3 4 3 3 3 11 11 12 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 6 8 8 2 7 9 7 9 9 4 8 8 11 12 13 12 13 13 116.3188 128.2528 118.0322 113.7086 108.624 106.1276 110.9949 107.8687 112.0579 110.9321 127.7342 107.6583 124.6001 109.4937 104.4784 109.5824 111.5284 110.087 111.5126 -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 10 10 9 9 9 5 5 5 6 6 6 1 1 2 2 7 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 10 8 8 8 8 8 8 9 9 9 9 9 4 8 11 12 13 1 2 9 1 2 9 3 4 3 4 3 -1.17 179.792 -59.6471 -179.2148 61.1918 -102.8525 13.4115 136.489 76.3068 -167.4292 -44.3517 -174.2743 6.6499 64.0856 -114.9901 -56.5418 -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 0 152.03320639999998 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 2.190733 0.000000 3.513137 2.616513 0.000000 2.779440 3.508045 2.307301 0.000000 3.336700 2.514805 3.269952 4.049496 0.000000 2.511095 3.337090 4.029526 3.438631 2.200164 0.000000 2.255523 2.257401 3.094584 3.181059 1.237819 1.237758 0.000000 1.353656 1.353597 2.341850 2.397243 2.338067 2.338672 1.496130 0.000000 2.388025 2.404817 1.363044 1.224531 3.116161 3.106258 2.434490 1.490734 0.000000 4.713889 4.027739 1.431087 2.718116 4.493578 5.124163 4.343852 3.669025 2.363872 0.000000 5.034729 4.630951 2.080620 2.719835 4.579662 4.994531 4.408546 4.022528 2.664723 1.094245 0.000000 5.541763 4.478450 2.053323 3.788819 4.893377 5.889783 4.989812 4.393945 3.272823 1.093269 1.777767 0.000000 4.854177 4.417353 2.080782 2.719634 5.300237 5.674384 4.966534 4.036033 2.664710 1.094131 1.800379 1.777729 0.000000 2.0128781 1.0582453 0.9928403 -18.82439 -14.25111 -10.16009 -10.09136 -9.98404 -1.24863 -1.18869 -1.17180 -1.08891 -1.03112 -1.00974 -0.80941 -0.72884 -0.65422 -0.59827 -0.56296 -0.54336 -0.53834 -0.51465 -0.48077 -0.47730 -0.46241 -0.43937 -0.42350 -0.41428 -0.41078 -0.39801 -0.39288 -0.35226 -0.31612 -0.30883 -0.30202 -0.28636 -0.27692 -0.16242 -0.11002 -0.00403 0.03546 0.05981 0.07156 0.08098 0.12715 0.14533 0.14950 0.15995 0.18894 0.20895 0.21331 0.24053 0.25051 0.25212 0.27680 0.31147 0.31484 0.35831 0.38822 0.41134 0.45865 0.48297 0.49165 0.52120 0.56352 0.57495 0.58883 0.63910 0.64593 0.67143 0.69411 0.72258 0.73504 0.75375 0.79449 0.80125 0.81969 0.85775 0.89145 0.97104 0.97689 1.01943 1.03244 1.04313 1.08455 1.12285 1.13485 1.27475 1.56184 1.61877 1.67867 1.73319 1.91427 2.03686 22.23156 22.44275 22.47559 31.20914 41.41994 41.44768 41.48114 41.53085 52.94598 52.97900 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 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 -24.34281 -24.34208 -18.86560 -18.84265 -18.84244 -18.82439 -14.25111 -10.16009 -10.09136 -9.98404 -1.24863 -1.18869 -1.17180 -1.08891 -1.03112 -1.00974 -0.80941 -0.72884 -0.65422 -0.59827 -0.56296 -0.54336 -0.53834 -0.51465 -0.48077 -0.47730 -0.46241 -0.43937 -0.42350 -0.41428 -0.41078 -0.39801 -0.39288 -0.35226 -0.31612 -0.30883 -0.30202 -0.28636 -0.27692 -0.16242 -0.11002 -0.00403 0.03546 0.05981 0.07156 0.08098 0.12715 0.14533 0.14950 0.15995 0.18894 0.20895 0.21331 0.24053 0.25051 0.25212 0.27680 0.31147 0.31484 0.35831 0.38822 0.41134 0.45865 0.48297 0.49165 0.52120 0.56352 0.57495 0.58883 0.63910 0.64593 0.67143 0.69411 0.72258 0.73504 0.75375 0.79449 0.80125 0.81969 0.85775 0.89145 0.97104 0.97689 1.01943 1.03244 1.04313 1.08455 1.12285 1.13485 1.27475 1.56184 1.61877 1.67867 1.73319 1.91427 2.03686 22.23156 22.44275 22.47559 31.20914 41.41994 41.44768 41.48114 41.53085 52.94598 52.97900 0.57955 -0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.08221 0.03979 0.10030 0.00795 -0.01161 0.00729 0.03443 0.00921 0.01840 -0.03602 -0.02707 -0.01675 0.00154 0.00659 0.00057 0.00350 0.00348 -0.00006 -0.00082 0.00025 -0.00039 -0.00117 -0.00055 0.00062 0.00031 -0.00045 -0.00184 -0.00111 -0.00350 -0.00621 -0.00528 0.02519 0.01609 0.00524 0.01091 0.04022 0.00905 -0.00559 -0.00251 0.00617 -0.00280 -0.00429 0.00206 0.00617 -0.00703 -0.00021 0.01046 -0.00256 0.01372 -0.01398 -0.01720 0.00125 0.00313 0.00848 -0.01039 0.00454 0.00626 -0.00826 -0.00245 0.01617 0.00085 -0.00724 -0.00167 0.00695 -0.00657 -0.00843 0.00841 -0.00672 -0.00807 -0.00121 0.00900 0.00467 -0.00185 0.00056 0.00406 0.00817 0.00730 0.01090 0.00043 -0.00483 0.01335 -0.00687 -0.00947 -0.01306 -0.10841 -0.10445 -0.00156 -0.00080 0.00163 0.00033 0.00126 0.00085 -0.00053 0.00133 1.17637 -1.27545 0.46067 -0.00046 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.10897 0.05276 0.13299 0.01052 -0.01546 0.00968 0.04600 0.01225 0.02465 -0.04799 -0.03621 -0.02233 0.00211 0.00867 0.00077 0.00465 0.00480 -0.00004 -0.00110 0.00033 -0.00052 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0.02036 -0.01336 -0.04668 -0.00253 0.00043 -0.08662 -0.12376 -0.03288 0.04527 -0.03618 -0.00025 0.02862 -0.02924 0.02159 -0.03884 0.00048 -0.00581 -0.08185 0.09614 -0.09863 0.02925 -0.09995 0.05427 0.00424 0.00375 -0.02832 0.04216 -0.04060 0.00809 -0.10141 0.03921 0.08607 0.00101 0.01244 0.03772 -0.03732 0.09650 -0.07904 -0.39544 -0.49099 0.26358 0.12155 0.96721 0.73111 -0.05891 0.31705 0.21921 -0.24148 0.02778 0.06080 0.12550 0.01315 0.01653 0.05905 0.01453 0.01161 0.02463 -0.00072 -0.00070 0.00510 -0.00499 0.00062 0.00166 -0.00302 -0.00011 0.00003 -0.00083 -0.00007 0.00002 -0.00030 0.00015 0.00031 -0.00065 0.00385 -0.00028 -0.00049 0.00058 0.00077 -0.00153 0.00337 0.00211 -0.00345 0.01045 0.00808 0.01940 -0.03704 0.00387 0.00127 -0.06657 0.00713 0.01194 -0.00299 0.00502 -0.00312 0.09789 0.02424 -0.00033 0.11169 0.09543 0.09009 0.00422 0.00612 -0.01012 -0.03674 -0.10915 -0.06161 0.38174 -0.03643 -1.16074 0.05693 -0.23048 -1.24908 -1.42408 -0.38909 0.22445 -0.48532 -0.16264 0.25309 -0.18410 0.13614 -0.34022 0.02379 -0.08737 -0.14933 0.36264 -0.39062 0.01600 -0.27694 0.15528 -0.20949 -0.09576 0.10735 0.13678 -0.20000 0.29770 -0.60154 0.15456 -0.05733 -0.16538 0.02238 -0.09485 0.47372 -1.34278 0.07403 0.74419 0.71980 -0.39414 0.22751 -1.64922 -1.20961 0.43752 -0.00668 -0.46807 -0.07404 -0.30014 0.32985 0.36195 0.05231 -0.15030 -0.08389 0.00806 -0.07195 -0.16152 -0.00872 0.01911 0.05938 -0.01324 0.00643 -0.01170 0.00579 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13099 0.86121 1.03321 0.90227 1.34577 1.18504 1.39960 0.42975 0.33395 0.47550 1.13099 0.86122 1.03260 0.90217 1.42783 1.31490 1.18833 0.47451 0.42270 0.34188 1.13233 0.85933 0.95306 0.86535 1.04370 1.16819 1.23463 0.19021 0.33138 0.42589 1.13256 0.85908 0.98492 0.84674 1.25881 1.09234 1.02194 0.38782 0.26661 0.30250 1.13272 0.85880 0.99380 0.91302 1.17092 0.90891 1.22921 0.37896 0.16035 0.38642 1.13272 0.85879 0.99427 0.91374 1.04762 1.23267 1.02753 0.30532 0.34401 0.27344 1.15955 0.83059 0.91291 0.51342 0.99135 0.97667 1.00872 0.23545 0.09580 0.21400 1.17449 0.81377 0.81162 0.27608 0.93282 0.73223 0.77674 0.07583 0.04352 0.05853 1.17443 0.81416 0.80963 0.16815 0.87241 0.82866 0.82340 0.07821 0.09854 0.13779 1.17427 0.81434 0.75312 0.66584 0.71727 1.00256 0.95058 0.06118 0.20157 0.16802 0.51194 0.23484 0.51300 0.23057 0.51181 0.23462 4.1980 0.8278 -0.5051 4.3085 -46.8859 -62.4732 -57.4427 3.9947 3.0342 3.3826 8.7147 -6.8727 -1.8421 3.9947 3.0342 3.3826 27.0228 -2.3529 -3.5834 -0.3255 9.4289 -6.0352 -0.4076 0.0797 -5.2667 5.2714 -773.6549 -336.7407 -246.5512 22.9446 16.9891 10.4054 -0.1715 2.0809 2.9350 -202.7409 -197.7373 -97.3766 7.0113 -4.2951 -1.2446 0 0 0 0 0 0 0 0 0 0 0 0 0 152.03320639999998 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 2.273081 0.000000 3.593036 2.849367 0.000000 2.773745 3.401070 2.346160 0.000000 3.220919 2.641489 3.669923 4.736415 0.000000 2.943227 3.553079 3.128756 3.609868 2.293924 0.000000 2.393856 2.420246 2.864243 3.596488 1.269200 1.280281 0.000000 1.399649 1.399004 2.361690 2.474517 2.458374 2.410757 1.591787 0.000000 2.432408 2.447231 1.372551 1.239945 3.636333 2.849684 2.588386 1.550127 0.000000 4.855210 4.245840 1.490394 2.814794 5.087096 4.245710 4.254742 3.765724 2.432920 0.000000 5.040394 4.892618 2.128790 2.802862 5.448551 4.140263 4.467786 4.124267 2.717630 1.101974 0.000000 5.642093 4.717306 2.059816 3.868317 5.290681 4.693915 4.660449 4.415267 3.299743 1.097215 1.818136 0.000000 5.100941 4.447895 2.129921 2.811450 5.784078 5.065607 4.948698 4.133976 2.729997 1.101980 1.806333 1.817970 0.000000 1.8220096 1.0537215 0.9301840 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= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 11847 LenC2= 2091 LenP2D= 7632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.10D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -670.225808474669 -670.298787336096 -0.072978861427 -670.461909146636 -0.163121810540 -669.030988665097 1.430920481539 -670.423034198482 -1.392045533385 -670.591045826866 -0.168011628384 -670.600749720210 -0.009703893344 -670.603808826881 -0.003059106671 -670.604051730190 -0.000242903309 -670.604081906654 -0.000030176464 -670.604086490002 -0.000004583348 -670.604087593519 -0.000001103517 -670.604053274799 0.000034318721 -670.604053358472 -0.000000083673 -670.604053343442 0.000000015030 -670.604053370648 -0.000000027206 -670.604053383341 -0.000000012693 -670.604053385248 -0.000000001907 -670.604053385374 -0.000000000126 -670.604053385389 -0.000000000015 -670.604053385384 0.000000000005 -670.604053385 21 6.689586213828e+02 -2.773563757908e+03 8.382001423897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064388. IVT= 53556 IEndB= 53556 NGot= 939524096 MDV= 923387585 LenX= 923387585 LenY= 923375908 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65160534e+00 3.25688490e-01 -1.98726539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 8 8 8 8 7 6 6 6 1 1 1 -0.006529142 -0.040984027 -0.009048570 0.008512998 0.020106328 -0.038081400 -0.019647893 0.010034679 -0.013471553 0.007078076 -0.025577258 0.017068744 0.002911971 0.057837574 -0.007338925 -0.025611335 -0.038564253 0.034814311 -0.007393790 0.008917180 0.014986685 -0.004051866 0.002063276 -0.004596532 0.017495264 0.006782030 -0.006414233 0.025952789 0.004514240 0.008782094 0.001135029 -0.003508680 0.006053709 -0.002784206 0.004725588 -0.003635665 0.002932105 -0.006346675 0.000881335 0.057837574 0.018855555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.625548368247 -670.625650518839 -0.000102150591 -670.625635290683 0.000015228156 -670.625651638505 -0.000016347822 -670.625651808076 -0.000000169571 -670.625652090744 -0.000000282668 -670.625652108335 -0.000000017591 -670.625652108629 -0.000000000293 -670.625652108669 -0.000000000041 -670.625652108677 -0.000000000007 -670.625652109 10 6.680283795837e+02 -2.738491570771e+03 8.214812353689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064388. IVT= 53556 IEndB= 53556 NGot= 939524096 MDV= 923387585 LenX= 923387585 LenY= 923375908 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= 5671 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 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 -24.343278 -24.341887 -18.864685 -18.854597 -18.850522 -18.822316 -14.251501 -10.160503 -10.092043 -9.989640 -1.213191 -1.157444 -1.153502 -1.069075 -1.013303 -0.995119 -0.775943 -0.707970 -0.641676 -0.581098 -0.549513 -0.541285 -0.532325 -0.495867 -0.480475 -0.466879 -0.455796 -0.434517 -0.423028 -0.408651 -0.401976 -0.391667 -0.388219 -0.355345 -0.315797 -0.308867 -0.301166 -0.288321 -0.281845 -0.169950 -0.120371 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13104 0.86120 1.03447 0.91334 1.32798 1.16972 1.40773 0.43062 0.35468 0.49112 1.13105 0.86119 1.03527 0.90869 1.42072 1.35642 1.12742 0.48784 0.45907 0.32998 1.13240 0.85927 0.95455 0.88366 1.05323 1.13482 1.22836 0.24766 0.31183 0.44197 1.13260 0.85905 0.98698 0.85243 1.24012 1.10090 1.01679 0.37619 0.24613 0.35329 1.13282 0.85873 1.00160 0.92708 1.00346 0.97940 1.28776 0.29530 0.25412 0.38547 1.13281 0.85874 0.99868 0.93001 1.15211 1.20752 0.91330 0.38192 0.39694 0.18949 1.15974 0.83056 0.91274 0.57296 0.96614 0.96759 0.96111 0.23374 0.18988 0.09712 1.17482 0.81365 0.80845 0.38467 0.88044 0.71885 0.72846 0.08063 0.04280 0.05877 1.17454 0.81416 0.81108 0.18955 0.86439 0.83172 0.77883 0.07177 0.06388 0.15925 1.17439 0.81431 0.75545 0.68386 0.67298 0.99838 0.95366 0.05674 0.20070 0.17552 0.50784 0.23317 0.51089 0.23615 0.50822 0.23643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O O O N C C C H H H -0.121897 -0.117649 -0.247749 -0.164476 -0.125733 -0.161518 0.108425 0.308452 0.240846 -0.485990 0.258983 0.252961 0.255344 0.00000 1.55042298e+00 4.15343202e-01 5.95545103e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9408 1.0557 0.1514 4.0825 -46.7072 -62.1092 -58.1765 6.6829 2.1580 1.3606 8.9571 -6.4449 -2.5122 6.6829 2.1580 1.3606 22.9201 5.2607 1.0185 -3.7416 5.4930 6.6985 1.9971 -4.3043 1.5552 3.5400 -767.4329 -374.6806 -291.4055 79.7602 -18.9351 61.8488 -23.5152 -24.8366 -28.2931 -219.3371 -189.9449 -106.4325 -1.7563 -12.0077 12.6468 0 -670.6256521 6.542E-9 3.69E-5 6.6593709,-4.7916215,-1.8677495,4.9685825,1.6043833,1.0115921 C01 [X(C3H3F2N1O4)] 1.550423 0.4153432 0.0595545 @ -0.000022829 -0.000024473 -0.000004757 -0.000001293 0.000003389 -0.000008835 0.000032633 -0.000094083 0.000062493 -0.000009068 -0.000015962 -0.000004971 0.000001393 0.000008517 -0.000012156 -0.000012072 0.000018884 -0.000067046 -0.000008832 -0.000004881 0.000096554 0.000045565 0.000010386 -0.000004452 0.000029412 0.000100013 -0.000031997 -0.000071900 0.000025661 -0.000048441 0.000001094 -0.000001412 0.000009751 0.000010467 -0.000007899 0.000002342 0.000005430 -0.000018140 0.000011515 152.03320639999998 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000009881 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H3F2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.03320639999998 0 1 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30292.inp" -scrdir="/scratch/" chk=000009881-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 000009881 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 16 16 16 16 14 12 12 12 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 2 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 (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| 0.000105 0.000041 0.045080 0.016151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.458538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.3562951283 106 252 106 39 39 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 152.03320639999998 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 2.273081 0.000000 3.593036 2.849366 0.000000 2.773745 3.401069 2.346160 0.000000 3.220919 2.641490 3.669922 4.736415 0.000000 2.943227 3.553079 3.128756 3.609868 2.293924 0.000000 2.393856 2.420247 2.864243 3.596487 1.269201 1.280281 0.000000 1.399650 1.399004 2.361689 2.474517 2.458374 2.410757 1.591787 0.000000 2.432408 2.447230 1.372551 1.239945 3.636332 2.849684 2.588386 1.550127 0.000000 4.855211 4.245840 1.490394 2.814794 5.087096 4.245710 4.254742 3.765723 2.432920 0.000000 5.040394 4.892617 2.128791 2.802862 5.448551 4.140263 4.467785 4.124267 2.717630 1.101974 0.000000 5.642094 4.717305 2.059816 3.868317 5.290681 4.693915 4.660449 4.415267 3.299743 1.097215 1.818136 0.000000 5.100941 4.447894 2.129921 2.811449 5.784077 5.065606 4.948697 4.133976 2.729997 1.101979 1.806332 1.817970 0.000000 C3H3F2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 152.03320639999998 AuxInfo=1/0/N:10,9,8,1,2,7,4,5,6,3/E:(4,5)(8,9)/CRV:2.3,7.1,8.1,9.1/rA:13FFOO1O1O1NCC3CHHH/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;s10;s10;s10;/rC:;;;;;;;;;;;;; 1.8220094 1.0537216 0.9301840 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= 2211 NPrTT= 11847 LenC2= 2091 LenP2D= 7632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.10D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -670.223964993105 -670.252256806130 -0.028291813025 -670.488402039521 -0.236145233391 -668.784041625997 1.704360413524 -670.391319625595 -1.607277999598 -670.561775027165 -0.170455401571 -670.534788897233 0.026986129932 -670.561050424201 -0.026261526967 -670.614585720202 -0.053535296001 -670.623742880557 -0.009157160355 -670.625586862262 -0.001843981704 -670.625657848661 -0.000070986399 -670.625661658488 -0.000003809827 -670.625663545899 -0.000001887411 -670.625658617247 0.000004928652 -670.625658360932 0.000000256315 -670.625658633679 -0.000000272746 -670.625658647018 -0.000000013339 -670.625658704374 -0.000000057356 -670.625658711036 -0.000000006661 -670.625658711383 -0.000000000347 -670.625658711380 0.000000000003 -670.625658711375 0.000000000005 -670.625658711 23 6.680283739464e+02 -2.738491574069e+03 8.214812462825e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064560. IVT= 53728 IEndB= 53728 NGot= 939524096 MDV= 923387413 LenX= 923387413 LenY= 923375736 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17048709. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.22D-15 2.38D-09 XBig12= 1.07D+02 5.65D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.22D-15 2.38D-09 XBig12= 1.34D+02 3.21D+00. 39 vectors produced by pass 2 Test12= 6.22D-15 2.38D-09 XBig12= 4.01D-01 8.47D-02. 39 vectors produced by pass 3 Test12= 6.22D-15 2.38D-09 XBig12= 4.44D-04 4.49D-03. 36 vectors produced by pass 4 Test12= 6.22D-15 2.38D-09 XBig12= 2.30D-07 5.12D-05. 8 vectors produced by pass 5 Test12= 6.22D-15 2.38D-09 XBig12= 2.69D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 6.22D-15 2.38D-09 XBig12= 1.05D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 203 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.545 3.114 53.341 -6.548 -4.339 52.485 108.269 16.625 104.862 -46.898 -23.488 145.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT256S 2017-04-17T05:08:42.000+02:00 -24.34328 -24.34188 -18.86469 -18.85459 -18.85052 -18.82231 -14.25150 -10.16050 -10.09204 -9.98964 -1.21319 -1.15744 -1.15350 -1.06908 -1.01330 -0.99512 -0.77594 -0.70797 -0.64168 -0.58110 -0.54951 -0.54128 -0.53233 -0.49587 -0.48048 -0.46688 -0.45580 -0.43452 -0.42303 -0.40865 -0.40197 -0.39166 -0.38822 -0.35535 -0.31580 -0.30887 -0.30116 -0.28832 -0.28185 -0.16995 -0.12037 -0.01678 -0.00618 0.02791 0.03815 0.06593 0.10474 0.10493 0.14086 0.14438 0.17100 0.19625 0.20772 0.22743 0.23655 0.24085 0.26360 0.29408 0.32661 0.33867 0.38861 0.41214 0.45815 0.46259 0.48609 0.49661 0.56055 0.57715 0.59741 0.62613 0.65892 0.69648 0.70715 0.71311 0.74151 0.76047 0.77024 0.79578 0.82377 0.87268 0.92757 0.94402 0.98429 1.00881 1.03511 1.05130 1.07611 1.12234 1.15367 1.16688 1.53872 1.59522 1.67305 1.68760 1.87375 2.02261 22.24130 22.42088 22.46628 31.18863 41.39547 41.44207 41.48335 41.49699 52.91563 52.95906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O O O N C C C H H H -0.121898 -0.117656 -0.247727 -0.164460 -0.125741 -0.161514 0.108459 0.308460 0.240780 -0.486031 0.259002 0.252965 0.255361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F O O O O N C C C -0.121898 -0.117656 -0.247727 -0.164460 -0.125741 -0.161514 0.108459 0.308460 0.240780 0.281298 0.00000 1.49143091e+00 -4.42882484e-01 3.98961795e-01 6.25446707e+01 3.11367191e+00 5.33411571e+01 -6.54798361e+00 -4.33851423e+00 5.24850534e+01 -0.0011 0.0003 0.0011 1.4487 5.4145 10.8775 33.2721 60.8316 71.8398 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 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 33.2490 60.8149 71.8304 101.3971 150.6389 210.3118 234.4337 280.6627 312.6971 338.2531 388.8510 426.1078 538.7085 637.2738 696.7034 722.0375 756.9348 879.6411 916.4754 1073.1988 1086.6784 1115.7382 1155.4851 1187.0312 1227.4571 1424.5090 1452.2146 1455.8559 1458.5720 1677.6355 3017.0267 3126.1346 3171.6197 9.3019 4.4246 1.2527 5.0552 5.5890 6.8549 16.4813 5.6520 15.3365 12.1727 13.2901 11.9663 14.0251 13.1558 12.6400 10.7286 8.6269 10.2369 10.4912 10.5043 9.7056 1.2630 1.4710 13.5516 10.6555 1.1732 13.9315 1.0492 1.0532 11.0776 1.0292 1.1059 1.1056 0.0061 0.0096 0.0038 0.0306 0.0747 0.1786 0.5337 0.2623 0.8835 0.8206 1.1840 1.2801 2.3981 3.1479 3.6149 3.2954 2.9122 4.6669 5.1918 7.1281 6.7526 0.9263 1.1572 11.2503 9.4589 1.4026 17.3105 1.3103 1.3201 18.3692 5.5198 6.3678 6.5527 0.0893 1.6023 0.7602 1.6631 0.9041 4.4705 2.1354 19.9039 3.6718 1.5847 4.7561 3.8029 11.3907 16.4360 11.2595 45.5452 8.5643 10.8824 23.0472 94.5120 315.7198 0.3784 22.8565 96.9836 49.9791 13.0199 184.4003 17.8854 9.9811 212.4770 15.3087 14.3220 6.6941 9 9 8 8 8 8 7 6 6 6 1 1 1 0.01 -0.04 -0.19 -0.08 0.17 -0.08 -0.09 -0.10 -0.11 0.10 0.12 0.25 0.35 -0.25 0.23 -0.24 0.15 -0.10 0.03 -0.02 0.04 -0.01 0.03 -0.05 0.01 0.03 0.05 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