Gaussian 09 GINC-KIMIK2074 CBGUSER 000256225 EM64L-G09RevD.01 24-Feb-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 235.05912239999992 0 1 AuxInfo=1/0/N:15,14,13,11,10,12,3,4,1,2,5,6,7,9,8/E:(7,8)(9,10)(11,12,13)/CRV:1.3,2.3,3.3,15.1/rA:19FFFFFFFO1NCCCC3C3C3HHHH/rB:;;;;;;;;s1s2;s3s4s10;s5s6s7s10;s8s9s11;s9;s14;s9;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19811.inp" -scrdir="/scratch/" chk=000256225.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 000256225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 7 8 9 9 9 10 10 11 14 14 15 15 10 10 11 11 12 12 12 13 13 14 16 11 12 13 15 17 18 19 1.3536 1.3503 1.3485 1.3525 1.3353 1.3382 1.3377 1.2082 1.3902 1.4374 1.0205 1.5616 1.5654 1.5643 1.3334 1.0993 1.0821 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 1 1 1 2 2 11 3 3 3 4 4 10 5 5 5 6 6 7 8 8 9 9 9 15 14 14 18 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 16 16 2 11 12 11 12 12 4 10 13 10 13 13 6 7 10 7 10 10 9 11 11 15 17 17 18 19 19 120.4041 122.0672 117.483 102.1764 109.4899 108.9363 110.6488 109.2422 115.5026 102.2054 110.0568 106.7769 109.914 111.4969 115.5077 105.2555 104.9886 114.0779 104.8007 113.1577 113.6409 124.7452 119.18 116.0726 121.212 114.2726 124.515 122.1724 125.2994 112.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 16 13 13 16 16 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 3 3 4 4 10 10 9 9 17 17 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 8 11 8 11 15 17 15 17 3 4 13 3 4 13 3 4 13 5 6 7 5 6 7 5 6 7 8 9 8 9 8 9 18 19 18 19 -0.4176 -179.8636 -177.8972 2.6569 -178.5938 1.6201 -1.0013 179.2126 172.847 61.03 -66.1776 60.9786 -50.8384 -178.046 -63.7698 -175.5868 57.2056 -177.3809 62.315 -57.0606 -66.5296 173.1663 53.7907 58.9448 -61.3594 179.2651 21.194 -159.3275 132.0525 -48.469 -101.5395 77.939 -179.6289 0.2961 0.1344 -179.9406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4388 LenP2D= 15002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.04D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00306 0.00468 0.01196 0.01512 0.01701 0.02160 0.02931 0.02968 0.03347 0.04584 0.05074 0.07260 0.08353 0.08765 0.09072 0.13970 0.14775 0.15282 0.15657 0.16000 0.16014 0.19822 0.20220 0.20998 0.21943 0.22184 0.22449 0.24312 0.25044 0.25156 0.25623 0.26202 0.26460 0.29284 0.31860 0.33765 0.33880 0.35763 0.36128 0.39694 0.44247 0.46082 0.47608 0.53101 0.55324 0.56525 0.57984 0.58645 0.58743 0.98244 RFO step: Lambda=-3.81927061D-07. 1 2 3 0.00295530 0.00000349 0.00000000 0.00000244 0.00000020 0.00000020 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.68807 2.66767 2.66593 2.72411 2.63745 2.64294 2.65128 2.37835 2.60722 2.67283 1.93644 2.96673 2.96890 2.94149 2.56372 2.06740 2.06335 2.07145 2.13466 2.06931 2.07885 1.88348 1.87143 1.87212 1.88875 1.87567 2.06578 1.86256 1.89743 1.91199 1.83415 1.92457 2.02537 1.90550 1.88743 1.94852 1.88048 1.93668 1.90332 2.20539 2.08993 1.98786 2.16032 1.97861 2.14426 2.09017 2.14588 2.04714 0.01340 -3.13043 -3.09883 0.04052 -3.12418 0.01817 -0.01210 3.13024 3.02525 1.03652 -1.09422 0.99764 -0.99109 -3.12182 -1.13976 -3.12849 1.02396 2.97983 0.84987 -1.21884 -1.28197 2.87126 0.80255 0.86200 -1.26796 2.94652 0.84802 -2.29149 2.89290 -0.24662 -1.30814 1.83553 -3.13785 0.00319 0.00292 -3.13923 0.00001 0.00006 0.00020 -0.00025 -0.00007 -0.00011 0.00009 -0.00012 0.00002 0.00001 -0.00001 -0.00008 -0.00010 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00004 -0.00003 0.00005 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00028 0.00042 -0.00060 0.00006 -0.00009 0.00037 0.00003 -0.00001 0.00000 -0.00001 -0.00022 -0.00040 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00015 -0.00017 0.00006 0.00001 -0.00011 -0.00002 -0.00011 0.00017 0.00023 -0.00032 -0.00035 0.00016 0.00002 0.00029 -0.00006 -0.00002 0.00008 0.00001 0.00011 -0.00012 -0.00009 0.00017 -0.00008 -0.00004 0.00007 -0.00003 -0.00007 -0.00007 0.00013 0.00003 -0.00052 -0.00071 -0.00125 -0.00057 -0.00053 0.00018 0.00022 -0.00072 -0.00092 -0.00124 -0.00079 -0.00098 -0.00130 -0.00075 -0.00094 -0.00127 0.00209 0.00203 0.00203 0.00205 0.00199 0.00199 0.00205 0.00200 0.00200 -0.00173 -0.00122 -0.00165 -0.00114 -0.00123 -0.00072 -0.00006 -0.00011 -0.00011 -0.00016 -0.00003 0.00014 0.00052 -0.00042 -0.00011 -0.00035 0.00027 -0.00003 0.00001 0.00002 -0.00001 -0.00024 -0.00025 -0.00038 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 -0.00018 -0.00004 0.00000 -0.00031 0.00003 0.00046 -0.00029 0.00001 -0.00033 0.00017 0.00040 0.00003 0.00011 -0.00015 0.00013 -0.00025 0.00036 -0.00022 0.00001 -0.00025 0.00025 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00001 -0.00021 0.00059 0.00066 0.00146 0.00043 0.00032 -0.00045 -0.00056 -0.00089 -0.00064 -0.00130 -0.00050 -0.00025 -0.00091 -0.00061 -0.00036 -0.00102 -0.00183 -0.00230 -0.00208 -0.00203 -0.00250 -0.00228 -0.00209 -0.00257 -0.00234 0.00601 0.00527 0.00569 0.00495 0.00624 0.00550 -0.00009 -0.00002 0.00003 0.00011 -0.00002 0.00043 0.00094 -0.00102 -0.00005 -0.00044 0.00064 0.00000 0.00000 0.00002 -0.00002 -0.00046 -0.00065 -0.00037 0.00002 -0.00001 -0.00004 -0.00008 0.00001 0.00013 -0.00015 -0.00012 -0.00003 -0.00012 -0.00033 -0.00008 0.00063 -0.00007 -0.00031 -0.00068 0.00033 0.00042 0.00031 0.00005 -0.00017 0.00021 -0.00024 0.00047 -0.00034 -0.00008 -0.00009 0.00016 -0.00007 0.00010 -0.00003 -0.00010 -0.00002 0.00012 -0.00018 0.00007 -0.00004 0.00021 -0.00014 -0.00021 -0.00027 -0.00034 -0.00161 -0.00156 -0.00254 -0.00128 -0.00123 -0.00221 -0.00136 -0.00130 -0.00228 0.00026 -0.00027 -0.00004 0.00002 -0.00051 -0.00028 -0.00003 -0.00057 -0.00034 0.00428 0.00405 0.00404 0.00381 0.00501 0.00478 -0.00016 -0.00013 -0.00008 -0.00005 2.68805 2.66810 2.66687 2.72308 2.63739 2.64250 2.65192 2.37835 2.60722 2.67285 1.93642 2.96628 2.96825 2.94111 2.56374 2.06739 2.06331 2.07137 2.13467 2.06944 2.07871 1.88336 1.87140 1.87200 1.88842 1.87559 2.06641 1.86249 1.89712 1.91131 1.83448 1.92499 2.02569 1.90555 1.88725 1.94873 1.88024 1.93715 1.90298 2.20531 2.08985 1.98802 2.16024 1.97871 2.14423 2.09006 2.14586 2.04726 0.01322 -3.13037 -3.09887 0.04073 -3.12431 0.01796 -0.01238 3.12990 3.02364 1.03496 -1.09676 0.99636 -0.99232 -3.12404 -1.14112 -3.12980 1.02167 2.98009 0.84960 -1.21888 -1.28195 2.87075 0.80226 0.86197 -1.26852 2.94618 0.85230 -2.28744 2.89693 -0.24281 -1.30312 1.84032 -3.13801 0.00306 0.00284 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000048 0.008723 0.002956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.546490e-07 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 6 7 8 9 9 9 10 10 11 14 14 15 15 10 10 11 11 12 12 12 13 13 14 16 11 12 13 15 17 18 19 1.4225 1.4117 1.4108 1.4415 1.3957 1.3986 1.403 1.2586 1.3797 1.4144 1.0247 1.5699 1.5711 1.5566 1.3567 1.094 1.0919 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 14 1 1 1 2 2 11 3 3 3 4 4 10 5 5 5 6 6 7 8 8 9 9 9 15 14 14 18 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 16 16 2 11 12 11 12 12 4 10 13 10 13 13 6 7 10 7 10 10 9 11 11 15 17 17 18 19 19 122.3069 118.5626 119.1096 107.9155 107.2249 107.2643 108.2172 107.4678 118.3605 106.7166 108.7146 109.5491 105.0893 110.2696 116.0453 109.1772 108.1416 111.6421 107.7438 110.9636 109.0523 126.3596 119.7443 113.896 123.777 113.3658 122.8571 119.7578 122.9498 117.2924 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 16 16 13 13 16 16 1 1 1 2 2 2 12 12 12 1 1 1 2 2 2 11 11 11 3 3 4 4 10 10 9 9 17 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 8 11 8 11 15 17 15 17 3 4 13 3 4 13 3 4 13 5 6 7 5 6 7 5 6 7 8 9 8 9 8 9 18 19 18 0.7677 -179.3606 -177.5499 2.3218 -179.0023 1.0408 -0.6935 179.3495 173.3341 59.388 -62.6941 57.1608 -56.7853 -178.8674 -65.3033 -179.2494 58.6685 170.7316 48.694 -69.8344 -73.4515 164.511 45.9826 49.389 -72.6485 168.8231 48.5881 -131.2929 165.7507 -14.1303 -74.9506 105.1684 -179.7857 0.1826 0.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.05912239999992 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4.460965 3.672964 2.152184 5.387218 4.675533 5.812834 3.240717 1.024722 3.560570 2.554707 4.731147 2.074970 2.112052 2.677292 0.000000 4.953715 6.337368 4.889135 4.669256 5.778593 4.653973 6.652103 2.511794 2.103521 5.040975 4.125941 5.391832 2.590799 1.094023 2.155905 3.019239 0.000000 6.336001 7.980639 6.809777 5.879858 8.043395 6.737606 8.587799 4.899147 3.423219 6.799352 5.881748 7.449565 4.569214 2.122069 1.091879 3.759610 2.492325 0.000000 5.403837 6.949915 6.095114 4.648186 7.668783 6.534246 8.010225 4.905715 2.751142 5.969978 5.054339 6.956760 4.124239 2.158658 1.096163 2.554836 3.140963 1.868525 0.000000 0.9473236 0.3979467 0.3690364 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25978 LenC2= 4346 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.45D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1058.45685326571 -1058.16730912715 0.289544138561 -1058.63578456553 -0.468475438374 -1058.57793505229 0.057849513240 -1058.76222072137 -0.184285669086 -1058.78983870767 -0.027617986301 -1058.79154673396 -0.001708026285 -1058.79200955271 -0.000462818752 -1058.79205097870 -0.000041425992 -1058.79205441841 -0.000003439707 -1058.79203292075 0.000021497664 -1058.79203312727 -0.000000206520 -1058.79203306434 0.000000062924 -1058.79203316574 -0.000000101399 -1058.79203317827 -0.000000012527 -1058.79203317859 -0.000000000324 -1058.79203317866 -0.000000000073 -1058.79203317866 0.000000000003 -1058.79203318 18 1.055882765823e+03 -4.895542798842e+03 1.585682273167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22911330e+00 5.47741205e-01 1.01292686e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 9 9 9 9 8 7 6 6 6 6 6 6 1 1 1 1 0.038043879 0.041130008 0.031676310 -0.048011622 -0.034125881 0.010183043 -0.033248666 -0.025264177 -0.045315043 0.020341088 -0.017530172 0.061235717 -0.025651897 -0.049576041 -0.038464014 0.061315763 0.029268304 -0.016589757 -0.041446830 0.034004829 0.040650414 0.005913457 -0.004159263 -0.071064616 0.005790192 0.000455157 -0.010481984 0.005745406 -0.003864522 -0.031311380 0.012294844 0.033627957 -0.017301649 0.005483668 -0.013361183 0.009786700 0.002043526 0.012423280 0.064176024 -0.024919203 -0.012215260 -0.004327319 0.021345560 0.010917068 0.006173385 -0.002849934 -0.001231588 0.002331889 -0.001112646 -0.000231252 0.004537995 0.004852413 0.001859804 -0.008177714 -0.005928996 -0.002127067 0.012282001 0.071064616 0.027833355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.83298496064 -1058.83300798386 -0.000023023214 -1058.83300698657 0.000000997288 -1058.83300824818 -0.000001261613 -1058.83300832223 -0.000000074046 -1058.83300835336 -0.000000031130 -1058.83300835388 -0.000000000524 -1058.83300835389 -0.000000000011 -1058.83300835389 0.000000000006 -1058.83300835 9 1.054470035412e+03 -4.843065525017e+03 1.560611988224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.345192 -24.345012 -24.344438 -24.342493 -24.342469 -24.337622 -24.333421 -18.793656 -14.090639 -10.201774 -10.152494 -10.138675 -10.062106 -9.977172 -9.928897 -1.239169 -1.208176 -1.187678 -1.160976 -1.155488 -1.149590 -1.140913 -1.008553 -0.910544 -0.790241 -0.740439 -0.706218 -0.647091 -0.610092 -0.589662 -0.579924 -0.571164 -0.568493 -0.544874 -0.540098 -0.532068 -0.515855 -0.475334 -0.440203 -0.431523 -0.429841 -0.427176 -0.421259 -0.419282 -0.412430 -0.407873 -0.405008 -0.398040 -0.396081 -0.392416 -0.387987 -0.384053 -0.379448 -0.377558 -0.368577 -0.351739 -0.327501 -0.263525 -0.238694 -0.112983 -0.072127 -0.057971 -0.030079 -0.000754 0.011559 0.028353 0.044286 0.050293 0.080724 0.089819 0.096311 0.102241 0.120887 0.140043 0.164367 0.186985 0.204626 0.214396 0.225008 0.232065 0.254610 0.261877 0.267012 0.283211 0.292336 0.299997 0.315201 0.323658 0.348893 0.362419 0.367435 0.399861 0.424013 0.433983 0.463798 0.467817 0.479163 0.505415 0.521337 0.594345 0.605856 0.674801 0.683207 0.726035 0.745544 0.745989 0.752267 0.753227 0.766294 0.784014 0.812229 0.830656 0.851438 0.865160 0.888255 0.899975 0.918207 0.923647 0.972609 0.983923 1.000918 1.023341 1.031468 1.052871 1.066405 1.074742 1.100728 1.121428 1.131633 1.143596 1.160538 1.201477 1.222163 1.267030 1.423216 1.679044 1.777618 1.833854 1.882990 1.915900 2.004106 2.052373 2.104694 22.154564 22.316693 22.352146 22.425169 22.451058 22.628230 31.425989 41.511701 52.873813 52.893890 52.921075 52.941190 52.965500 52.975498 53.009252 37.166805 37.166220 37.166299 37.166398 37.166541 37.167020 37.166545 29.117000 22.044442 15.965019 15.960711 15.960331 15.956204 15.957721 15.956393 3.227135 3.369586 3.541290 3.804298 3.864490 3.912574 3.891044 2.511026 2.166401 2.328089 1.879783 2.250896 2.342873 2.335048 1.504503 2.248152 2.595438 2.561673 2.394906 2.626488 2.781820 2.777745 1.422496 2.973364 2.489007 2.391124 2.976009 2.913453 2.487374 2.662237 2.478501 3.228605 3.020628 3.233816 3.267054 3.438774 3.349156 3.498773 3.001662 1.462943 3.084609 1.787304 2.495719 1.573501 2.289839 3.259589 2.891028 2.005697 3.503780 4.182552 3.205035 2.160627 3.565319 3.160624 1.235882 1.693162 3.065898 2.615092 2.413852 2.532124 1.573440 1.195982 1.715940 1.409181 1.701983 1.464151 1.545548 2.148985 1.983451 1.647251 1.853294 1.933207 2.008572 1.944978 2.046718 2.007152 1.991060 1.932031 1.690515 1.838974 3.201898 2.448532 2.504085 2.209413 2.446659 2.839678 2.726367 3.029540 3.063100 2.865532 3.104614 3.057010 3.212450 2.991619 3.063385 3.275777 2.975785 3.233506 3.065427 3.073114 3.263591 2.951687 3.382623 3.228634 3.453473 3.221643 3.418357 3.340268 3.283778 3.357652 3.214216 3.455079 3.376840 3.194986 3.383104 2.752575 3.417036 3.238534 3.359773 3.683847 5.206703 6.290853 6.302473 6.433889 6.466583 6.425505 6.558578 6.477865 57.410373 57.392988 57.390785 57.393270 57.381207 57.399846 80.073700 105.843606 135.441945 135.438444 135.432596 135.432217 135.433257 135.430935 135.434269 1.054470035412D+03 PT1157.900S 2018-02-24T17:38:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F F F O N C C C C C C H H H H -0.124146 -0.107341 -0.105571 -0.128303 -0.100436 -0.114170 -0.106829 -0.165228 -0.405003 0.186535 0.147382 0.331100 0.158715 0.068809 -0.615002 0.335691 0.272091 0.240721 0.230985 0.00000 -24.33762 -24.33342 -18.79366 -14.09064 -10.20177 -10.15249 -10.13868 -10.06211 -9.97717 -9.92890 -1.23917 -1.20818 -1.18768 -1.16098 -1.15549 -1.14959 -1.14091 -1.00855 -0.91054 -0.79024 -0.74044 -0.70622 -0.64709 -0.61009 -0.58966 -0.57992 -0.57116 -0.56849 -0.54487 -0.54010 -0.53207 -0.51585 -0.47533 -0.44020 -0.43152 -0.42984 -0.42718 -0.42126 -0.41928 -0.41243 -0.40787 -0.40501 -0.39804 -0.39608 -0.39242 -0.38799 -0.38405 -0.37945 -0.37756 -0.36858 -0.35174 -0.32750 -0.26352 -0.23869 -0.11298 -0.07213 -0.05797 -0.03008 -0.00075 0.01156 0.02835 0.04429 0.05029 0.08072 0.08982 0.09631 0.10224 0.12089 0.14004 0.16437 0.18698 0.20463 0.21440 0.22501 0.23207 0.25461 0.26188 0.26701 0.28321 0.29234 0.30000 0.31520 0.32366 0.34889 0.36242 0.36743 0.39986 0.42401 0.43398 0.46380 0.46782 0.47916 0.50542 0.52134 0.59434 0.60586 0.67480 0.68321 0.72603 0.74554 0.74599 0.75227 0.75323 0.76629 0.78401 0.81223 0.83066 0.85144 0.86516 0.88826 0.89997 0.91821 0.92365 0.97261 0.98392 1.00092 1.02334 1.03147 1.05287 1.06640 1.07474 1.10073 1.12143 1.13163 1.14360 1.16054 1.20148 1.22216 1.26703 1.42322 1.67904 1.77762 1.83385 1.88299 1.91590 2.00411 2.05237 2.10469 22.15456 22.31669 22.35215 22.42517 22.45106 22.62823 31.42599 41.51170 52.87381 52.89389 52.92108 52.94119 52.96550 52.97550 53.00925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13104 0.86121 1.03192 0.91866 1.37995 1.24143 1.28164 0.47583 0.39465 0.42854 1.13105 0.86120 1.03356 0.91808 1.25654 1.32654 1.31964 0.40160 0.43682 0.44427 1.13104 0.86121 1.03250 0.92065 1.39042 1.18781 1.32599 0.46127 0.37369 0.44013 1.13103 0.86124 1.02865 0.92215 1.38992 1.36415 1.15051 0.48380 0.48302 0.35763 1.13105 0.86118 1.03647 0.90727 1.39355 1.27559 1.23528 0.47969 0.41591 0.38465 1.13105 0.86118 1.03520 0.91124 1.31009 1.23207 1.36215 0.43282 0.39339 0.45885 1.13105 0.86119 1.03522 0.90975 1.16754 1.35161 1.38518 0.35674 0.46065 0.47097 1.13257 0.85909 0.98094 0.86455 1.27406 1.05853 1.02935 0.42895 0.36558 0.20580 1.15915 0.83114 0.83227 0.71212 0.99826 1.11154 1.01374 0.14668 0.39866 0.17610 1.17471 0.81379 0.79899 0.40521 0.81983 0.77317 0.78454 0.04666 0.04280 0.08476 1.17473 0.81364 0.78651 0.49588 0.91885 0.75827 0.69207 0.07679 0.07639 0.04583 1.17483 0.81394 0.82340 0.26997 0.74812 0.74496 0.80807 0.07772 0.07943 0.08046 1.17442 0.81423 0.78621 0.24858 0.85380 0.80634 0.86148 0.08231 0.14544 0.04946 1.17444 0.81433 0.77051 0.36631 0.83331 0.78790 0.95827 -0.02161 0.18273 0.08373 1.17438 0.81435 0.74889 0.58978 0.90989 0.79753 0.92181 0.17469 0.26799 0.18614 0.48360 0.16379 0.50750 0.22172 0.50928 0.25060 0.51054 0.26238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F F F O N C C C C C C H H H H -0.144884 -0.129290 -0.124692 -0.172105 -0.120652 -0.128041 -0.129901 -0.199428 -0.379647 0.255540 0.161032 0.379106 0.177718 0.050078 -0.585436 0.352615 0.270783 0.240122 0.227081 0.00000 1.50548594e+00 2.28982338e-01 8.74579778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8266 0.5820 2.2230 4.4635 -73.7880 -87.6522 -87.5307 2.2049 4.6731 -0.6305 9.2023 -4.6619 -4.5404 2.2049 4.6731 -0.6305 60.6779 -25.1346 9.5545 0.7995 5.6603 6.2861 10.1327 -6.2106 -3.6626 -3.1049 -2261.1993 -554.9040 -561.1399 96.1430 -41.5460 -14.8574 43.5868 -45.5298 43.8241 -508.6889 -472.0776 -186.2280 1.4840 -31.1947 -2.2413 0 -1058.8330084 6.655E-9 9.305E-5 6.8416897,-3.4660016,-3.3756881,1.6392555,3.4743519,-0.4687922 C01 [X(C6H4F7N1O1)] 1.5054859 0.2289823 0.8745798 @ -0.000006404 -0.000005742 0.000025293 -0.000035441 -0.000031828 0.000037718 -0.000034773 -0.000165246 -0.000113688 -0.000072570 0.000070836 -0.000233195 -0.000003615 0.000070105 0.000026267 -0.000093651 -0.000063235 0.000025771 -0.000077113 0.000048178 0.000012389 0.000006538 -0.000006163 0.000115934 -0.000014332 0.000027401 0.000037929 0.000034613 0.000014844 -0.000208664 0.000098188 0.000210968 0.000387432 0.000231347 -0.000082044 0.000010552 -0.000053633 -0.000083188 -0.000132639 0.000006768 0.000009779 -0.000012814 0.000003327 -0.000004572 0.000033889 0.000015821 -0.000014546 -0.000008936 0.000008340 0.000002691 0.000006191 -0.000011565 -0.000001676 0.000008240 -0.000001843 0.000003437 -0.000017668 235.05912239999992 AuxInfo=1/0/N:15,14,13,11,10,12,3,4,1,2,5,6,7,9,8/E:(7,8)(9,10)(11,12,13)/CRV:1.3,2.3,3.3,15.1/rA:19FFFFFFFO1NCCCC3C3C3HHHH/rB:;;;;;;;;s1s2;s3s4s10;s5s6s7s10;s8s9s11;s9;s14;s9;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256225 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H4F7NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.05912239999992 0 1 AuxInfo=1/0/N:15,14,13,11,10,12,3,4,1,2,5,6,7,9,8/E:(7,8)(9,10)(11,12,13)/CRV:1.3,2.3,3.3,15.1/rA:19FFFFFFFO1NCCCC3C3C3HHHH/rB:;;;;;;;;s1s2;s3s4s10;s5s6s7s10;s8s9s11;s9;s14;s9;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20395.inp" -scrdir="/scratch/" chk=000256225-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 000256225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000400 0.000101 0.103718 0.038689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.063830e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.1505292606 158 376 158 59 59 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.05912239999992 AuxInfo=1/0/N:15,14,13,11,10,12,3,4,1,2,5,6,7,9,8/E:(7,8)(9,10)(11,12,13)/CRV:1.3,2.3,3.3,15.1/rA:19FFFFFFFO1NCCCC3C3C3HHHH/rB:;;;;;;;;s1s2;s3s4s10;s5s6s7s10;s8s9s11;s9;s14;s9;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.291645 0.000000 3.634516 2.776860 0.000000 2.730787 2.717725 2.288699 0.000000 3.646432 2.966304 2.832574 4.348302 0.000000 2.725237 3.624147 3.905291 4.454922 2.277355 0.000000 2.893145 2.665781 4.284165 4.800065 2.266207 2.262837 0.000000 3.809190 4.501622 2.842223 3.615472 3.365604 2.913995 4.698925 0.000000 3.410080 4.634826 3.502430 2.636077 4.956395 4.141584 5.606791 2.355082 0.000000 1.422464 1.411673 2.424074 2.391856 2.456334 2.448790 2.423989 3.259121 3.518312 0.000000 2.410532 2.417265 1.410750 1.441534 3.045661 3.236451 3.867988 2.439424 2.462984 1.569928 0.000000 2.412089 2.406775 3.133631 3.865323 1.395676 1.398581 1.402994 3.315636 4.401156 1.571077 2.697442 0.000000 3.035130 3.842535 2.425427 2.460819 3.644656 3.165688 4.618297 1.258571 1.379683 2.652082 1.556567 3.294610 0.000000 4.542002 5.987911 4.734946 4.031693 5.963484 4.866588 6.646055 2.887533 1.414400 4.781830 3.808984 5.434008 2.447436 0.000000 5.392297 6.969429 5.882748 4.809808 7.252028 6.051859 7.758330 4.243380 2.444317 5.843852 4.902493 6.625268 3.702160 1.356661 0.000000 3.293770 4.460966 3.672965 2.152184 5.387219 4.675532 5.812834 3.240716 1.024722 3.560570 2.554708 4.731147 2.074970 2.112051 2.677291 0.000000 4.953715 6.337368 4.889135 4.669256 5.778592 4.653972 6.652102 2.511794 2.103522 5.040976 4.125941 5.391831 2.590799 1.094023 2.155905 3.019238 0.000000 6.336002 7.980640 6.809778 5.879859 8.043396 6.737606 8.587799 4.899148 3.423220 6.799353 5.881749 7.449566 4.569214 2.122070 1.091879 3.759610 2.492325 0.000000 5.403838 6.949915 6.095114 4.648186 7.668783 6.534246 8.010224 4.905715 2.751143 5.969979 5.054339 6.956760 4.124239 2.158658 1.096163 2.554836 3.140963 1.868525 0.000000 C6H4F7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.05912239999992 AuxInfo=1/0/N:15,14,13,11,10,12,3,4,1,2,5,6,7,9,8/E:(7,8)(9,10)(11,12,13)/CRV:1.3,2.3,3.3,15.1/rA:19FFFFFFFO1NCCCC3C3C3HHHH/rB:;;;;;;;;s1s2;s3s4s10;s5s6s7s10;s8s9s11;s9;s14;s9;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.9473237 0.3979467 0.3690365 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= 4851 NPrTT= 25978 LenC2= 4346 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.45D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1058.46987098125 -1058.49871406386 -0.028843082610 -1058.53013868335 -0.031424619485 -1057.62910350060 0.901035182751 -1058.76845859959 -1.139355098995 -1058.76659927580 0.001859323788 -1058.80362446979 -0.037025193988 -1058.83247579063 -0.028851320839 -1058.83299855757 -0.000522766943 -1058.83303714925 -0.000038591676 -1058.83304402472 -0.000006875473 -1058.83297073110 0.000073293621 -1058.83296307949 0.000007651605 -1058.83297162789 -0.000008548392 -1058.83297175800 -0.000000130110 -1058.83297183889 -0.000000080895 -1058.83297184199 -0.000000003097 -1058.83297184209 -0.000000000098 -1058.83297184209 -0.000000000007 -1058.83297184209 0.000000000003 -1058.83297184 20 1.054470261272e+03 -4.843066174480e+03 1.560612412105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911374. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.74D-15 1.67D-09 XBig12= 2.50D+02 1.32D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.74D-15 1.67D-09 XBig12= 6.36D+01 1.09D+00. 57 vectors produced by pass 2 Test12= 9.74D-15 1.67D-09 XBig12= 4.30D-01 9.42D-02. 57 vectors produced by pass 3 Test12= 9.74D-15 1.67D-09 XBig12= 3.34D-04 2.54D-03. 51 vectors produced by pass 4 Test12= 9.74D-15 1.67D-09 XBig12= 1.39D-07 4.81D-05. 11 vectors produced by pass 5 Test12= 9.74D-15 1.67D-09 XBig12= 2.26D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 9.74D-15 1.67D-09 XBig12= 4.66D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.895 -4.141 67.631 -21.894 -7.215 66.383 204.929 7.572 124.661 -66.748 -29.166 135.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.400S 2018-02-24T17:41:30.000+01:00 -24.34518 -24.34502 -24.34444 -24.34250 -24.34246 -24.33761 -24.33342 -18.79363 -14.09062 -10.20178 -10.15250 -10.13867 -10.06210 -9.97715 -9.92888 -1.23917 -1.20817 -1.18768 -1.16098 -1.15549 -1.14959 -1.14091 -1.00854 -0.91054 -0.79024 -0.74043 -0.70622 -0.64709 -0.61009 -0.58966 -0.57992 -0.57116 -0.56849 -0.54487 -0.54010 -0.53206 -0.51585 -0.47533 -0.44020 -0.43152 -0.42984 -0.42717 -0.42126 -0.41928 -0.41242 -0.40787 -0.40501 -0.39803 -0.39608 -0.39241 -0.38799 -0.38405 -0.37945 -0.37756 -0.36857 -0.35174 -0.32749 -0.26351 -0.23868 -0.11298 -0.07212 -0.05797 -0.03007 -0.00074 0.01156 0.02835 0.04429 0.05030 0.08073 0.08983 0.09632 0.10225 0.12089 0.14006 0.16437 0.18700 0.20467 0.21443 0.22507 0.23206 0.25460 0.26196 0.26701 0.28327 0.29232 0.30003 0.31521 0.32372 0.34891 0.36238 0.36744 0.39986 0.42403 0.43402 0.46378 0.46783 0.47917 0.50542 0.52137 0.59432 0.60586 0.67482 0.68322 0.72602 0.74556 0.74599 0.75227 0.75322 0.76628 0.78401 0.81223 0.83065 0.85139 0.86515 0.88827 0.89996 0.91820 0.92367 0.97262 0.98393 1.00091 1.02332 1.03147 1.05287 1.06640 1.07477 1.10071 1.12143 1.13164 1.14361 1.16055 1.20145 1.22217 1.26706 1.42326 1.67907 1.77760 1.83385 1.88301 1.91591 2.00410 2.05239 2.10468 22.15457 22.31670 22.35216 22.42517 22.45107 22.62825 31.42600 41.51172 52.87381 52.89388 52.92108 52.94119 52.96550 52.97550 53.00925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F F F O N C C C C C C H H H H -0.144939 -0.129299 -0.124646 -0.172131 -0.120619 -0.128043 -0.129918 -0.199405 -0.379610 0.255643 0.161102 0.379120 0.177484 0.050238 -0.585517 0.352583 0.270728 0.240119 0.227109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F O N C C C C C C -0.144939 -0.129299 -0.124646 -0.172131 -0.120619 -0.128043 -0.129918 -0.199405 -0.027027 0.255643 0.161102 0.379120 0.177484 0.320966 -0.118289 0.00000 1.56607063e+00 3.48032455e-01 -7.13819318e-01 1.17894591e+02 -4.14071575e+00 6.76308466e+01 -2.18939877e+01 -7.21460452e+00 6.63827949e+01 -9.7601 -5.9052 -2.5321 -0.0014 -0.0013 -0.0009 13.0390 32.0851 65.0116 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 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