Gaussian 09 GINC-KIMIK2066 CBGUSER 000136182 EM64L-G09RevD.01 10-Jul-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 192.02601279999993 0 1 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2588.inp" -scrdir="/scratch/" chk=000136182.chk nprocshared=4 mem=3GB #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 000136182 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 19 16 16 16 16 14 14 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1 1 1 1 0 0 0 0 2 2 0 0 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 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 9 10 9 10 11 12 12 1.3478 1.3477 1.3476 1.3477 1.2377 1.2377 1.2376 1.2377 1.4929 1.4927 1.4969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 1 1 1 2 2 9 3 3 3 4 4 10 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 11 11 8 12 12 2 9 12 9 12 12 4 10 11 10 11 11 125.4493 117.2843 117.2541 125.4375 117.2583 117.2924 108.5187 105.0096 113.2526 104.966 113.2706 111.1803 108.5169 105.017 113.2693 104.9614 113.248 111.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 2 12 1 2 12 3 4 11 3 4 11 3 4 10 3 4 10 3 4 10 -147.1596 -32.8257 90.0045 31.6348 145.9687 -91.2011 -147.1377 -32.8046 89.9983 34.0398 148.3728 -88.8242 -55.9406 179.9349 62.0398 179.9276 55.8031 -62.092 62.0153 -62.1092 179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 12 12 12 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= 2628 NPrTT= 14448 LenC2= 2443 LenP2D= 8978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00465 0.00807 0.05990 0.06212 0.06617 0.06813 0.06814 0.07992 0.09767 0.14312 0.17476 0.19638 0.19640 0.25000 0.25000 0.25004 0.25075 0.26297 0.30537 0.31851 0.33230 0.49642 0.55501 0.55511 0.55555 0.81050 0.87953 0.87981 0.88184 RFO step: Lambda=-2.68211711D-07. 1 2 0.00025773 0.00000005 0.00000036 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.63087 2.63136 2.63137 2.63083 2.40217 2.40191 2.40200 2.40203 3.05444 3.05436 2.94171 2.25807 2.01227 2.01278 2.25851 2.01246 2.01215 1.91765 1.87628 1.92782 1.87616 1.92752 1.93707 1.91772 1.87611 1.92752 1.87619 1.92797 1.93697 -2.61293 -0.54929 1.56026 0.53978 2.60342 -1.57022 -2.60484 -0.54119 1.56887 0.54754 2.61119 -1.56193 -1.01747 3.14060 1.06138 3.14080 1.01568 -1.06354 1.06184 -1.06328 3.14068 -0.00009 -0.00012 -0.00012 -0.00008 0.00005 0.00013 0.00007 0.00010 -0.00003 0.00003 0.00008 0.00021 -0.00010 -0.00010 0.00008 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00030 -0.00031 0.00010 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00006 0.00006 -0.00004 0.00006 -0.00005 0.00003 -0.00006 0.00006 -0.00005 0.00006 -0.00004 0.00003 -0.00027 -0.00027 -0.00027 0.00022 0.00022 0.00022 0.00012 0.00011 0.00011 -0.00006 -0.00007 -0.00006 -0.00014 0.00000 -0.00007 0.00000 0.00014 0.00007 -0.00007 0.00007 0.00000 -0.00011 -0.00017 -0.00017 -0.00010 0.00003 0.00013 0.00005 0.00010 0.00018 0.00035 0.00021 0.00066 -0.00034 -0.00033 0.00017 -0.00010 -0.00008 0.00029 -0.00004 -0.00008 -0.00001 -0.00004 -0.00011 0.00020 0.00009 -0.00015 0.00007 -0.00017 -0.00002 -0.00017 0.00015 0.00002 -0.00034 -0.00002 -0.00015 -0.00053 -0.00021 -0.00039 0.00010 0.00042 0.00024 0.00007 0.00003 0.00007 -0.00022 -0.00025 -0.00021 -0.00010 -0.00014 -0.00010 -0.00014 -0.00020 -0.00020 -0.00013 0.00006 0.00015 0.00008 0.00012 -0.00012 0.00004 0.00030 0.00070 -0.00036 -0.00035 0.00022 -0.00012 -0.00011 0.00023 0.00002 -0.00012 0.00005 -0.00009 -0.00008 0.00014 0.00015 -0.00019 0.00013 -0.00021 0.00001 -0.00043 -0.00012 -0.00025 -0.00011 0.00020 0.00007 -0.00041 -0.00011 -0.00028 0.00005 0.00036 0.00018 -0.00007 0.00003 0.00000 -0.00022 -0.00012 -0.00015 -0.00018 -0.00007 -0.00010 2.63073 2.63116 2.63117 2.63070 2.40223 2.40206 2.40208 2.40215 3.05432 3.05440 2.94201 2.25878 2.01191 2.01243 2.25873 2.01234 2.01205 1.91788 1.87629 1.92769 1.87621 1.92743 1.93700 1.91786 1.87626 1.92733 1.87631 1.92776 1.93698 -2.61336 -0.54941 1.56002 0.53966 2.60361 -1.57015 -2.60526 -0.54130 1.56859 0.54759 2.61155 -1.56175 -1.01754 3.14063 1.06138 3.14058 1.01557 -1.06369 1.06166 -1.06335 3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000058 0.000875 0.000258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.332145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 9 10 9 10 11 12 12 1.3922 1.3925 1.3925 1.3922 1.2712 1.271 1.2711 1.2711 1.6163 1.6163 1.5567 -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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 5 7 6 6 8 1 1 1 2 2 9 3 3 3 4 4 10 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 11 11 8 12 12 2 9 12 9 12 12 4 10 11 10 11 11 129.3781 115.2944 115.3238 129.4032 115.3054 115.2879 109.8731 107.5027 110.4558 107.4958 110.4387 110.986 109.8772 107.4932 110.4389 107.4975 110.4646 110.9802 -DE/DX = 0.0002|-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|-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 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 2 12 1 2 12 3 4 11 3 4 11 3 4 10 3 4 10 3 4 -149.7097 -31.4718 89.3966 30.9269 149.1648 -89.9668 -149.2465 -31.0079 89.8898 31.3716 149.6103 -89.492 -58.2966 179.9433 60.8124 179.9545 58.1944 -60.9365 60.8388 -60.9213 -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 0 192.02601279999993 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; 0.000000 2.187853 0.000000 2.812407 3.562729 0.000000 3.562654 2.811256 2.187706 0.000000 3.334044 2.509568 3.781508 3.080873 0.000000 3.781514 3.080753 3.333516 2.508734 4.865306 0.000000 2.503595 3.328100 3.095783 3.794908 2.200035 5.345082 0.000000 3.065128 3.769939 2.517259 3.338196 5.334155 2.200043 4.865344 0.000000 2.255561 2.254781 2.907085 2.907653 1.237690 4.462552 1.237556 4.456006 0.000000 2.907144 2.907846 2.255359 2.254631 4.462985 1.237661 4.469571 1.237726 3.792670 0.000000 1.347831 1.347668 2.377099 2.376926 2.335506 3.149803 2.335025 3.140269 1.492882 2.466566 0.000000 2.377058 2.377170 1.347602 1.347745 3.150252 2.335012 3.159950 2.335484 2.466627 1.492711 1.496909 0.000000 1.6169551 0.7859961 0.7575071 -18.86929 -18.86914 -18.86913 -14.28058 -14.28038 -10.20426 -10.20414 -1.30230 -1.28228 -1.22206 -1.22035 -1.21675 -1.21129 -1.05890 -1.05837 -0.86698 -0.81648 -0.71264 -0.65471 -0.62414 -0.61626 -0.58032 -0.56715 -0.56335 -0.55483 -0.53456 -0.50309 -0.50294 -0.48163 -0.46477 -0.45755 -0.45720 -0.45626 -0.44160 -0.42697 -0.42355 -0.33756 -0.33570 -0.33465 -0.31596 -0.30466 -0.30266 -0.19286 -0.17933 -0.07441 -0.04831 0.03182 0.04970 0.05916 0.06541 0.11062 0.13430 0.15403 0.20051 0.21759 0.22570 0.22891 0.24711 0.25765 0.26113 0.34094 0.35896 0.40614 0.42826 0.45889 0.47576 0.48275 0.53452 0.54256 0.55213 0.56712 0.58915 0.59267 0.63468 0.64588 0.64622 0.69299 0.70216 0.71193 0.71535 0.75550 0.77504 0.77967 0.87787 0.90050 0.92208 0.94882 1.01521 1.01787 1.02404 1.07499 1.08262 1.10997 1.14061 1.26703 1.50880 1.57123 1.68451 1.70768 1.90088 1.91614 1.98637 2.02807 22.14193 22.36962 31.14626 31.24188 41.39247 41.41093 41.49786 41.51481 52.89205 52.91564 52.92192 52.95718 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 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 -24.38457 -24.38457 -24.38438 -24.38428 -18.86930 -18.86929 -18.86914 -18.86913 -14.28058 -14.28038 -10.20426 -10.20414 -1.30230 -1.28228 -1.22206 -1.22035 -1.21675 -1.21129 -1.05890 -1.05837 -0.86698 -0.81648 -0.71264 -0.65471 -0.62414 -0.61626 -0.58032 -0.56715 -0.56335 -0.55483 -0.53456 -0.50309 -0.50294 -0.48163 -0.46477 -0.45755 -0.45720 -0.45626 -0.44160 -0.42697 -0.42355 -0.33756 -0.33570 -0.33465 -0.31596 -0.30466 -0.30266 -0.19286 -0.17933 -0.07441 -0.04831 0.03182 0.04970 0.05916 0.06541 0.11062 0.13430 0.15403 0.20051 0.21759 0.22570 0.22891 0.24711 0.25765 0.26113 0.34094 0.35896 0.40614 0.42826 0.45889 0.47576 0.48275 0.53452 0.54256 0.55213 0.56712 0.58915 0.59267 0.63468 0.64588 0.64622 0.69299 0.70216 0.71193 0.71535 0.75550 0.77504 0.77967 0.87787 0.90050 0.92208 0.94882 1.01521 1.01787 1.02404 1.07499 1.08262 1.10997 1.14061 1.26703 1.50880 1.57123 1.68451 1.70768 1.90088 1.91614 1.98637 2.02807 22.14193 22.36962 31.14626 31.24188 41.39247 41.41093 41.49786 41.51481 52.89205 52.91564 52.92192 52.95718 -0.00098 0.00125 0.57952 0.00481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.05852 0.06154 0.06972 0.02484 0.02205 -0.07199 0.00811 0.00686 0.03264 0.01740 0.00385 0.03205 -0.02391 0.02707 -0.02202 -0.00041 -0.00132 -0.00116 -0.00225 -0.00300 -0.00119 0.00018 -0.00025 0.00033 0.00065 -0.00029 0.00105 -0.00021 0.00067 -0.00160 0.00035 0.00062 -0.00082 0.00375 -0.00189 0.00421 0.00353 0.02329 0.01656 -0.02023 0.00335 0.03228 -0.01900 -0.01460 0.00156 -0.00063 -0.00759 -0.00263 -0.00375 0.00956 0.01533 0.00104 0.01113 0.01843 0.00390 -0.00267 -0.00291 0.01141 0.00046 -0.00745 -0.00419 -0.00053 -0.00704 -0.00341 0.00950 -0.00905 -0.00449 -0.00280 0.00651 -0.00667 -0.00128 0.01548 0.00506 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0.05255 -0.00956 0.06437 0.06414 -0.00005 0.06945 0.01237 0.00083 0.00102 0.01229 0.03836 0.00086 -0.00077 0.32579 0.00366 0.00525 -0.00657 -0.02131 0.26081 -0.01755 0.02313 0.00138 -0.03580 -0.00819 -0.28977 -0.04419 -0.78041 -0.00079 0.95037 -2.87483 -0.00334 0.21300 -0.02493 0.00026 -0.68573 0.00103 0.00123 0.00258 -0.15487 -0.04251 -0.01951 0.01166 -0.59042 0.16459 -0.85888 0.00782 -0.01323 0.30669 -0.36090 0.30229 0.01040 0.00070 0.05032 0.16422 -0.15708 0.03215 0.01854 0.05415 -0.75175 2.37658 -1.15809 0.05012 -0.14089 0.00910 0.01144 0.01308 -0.92251 -0.17344 2.90784 -0.45447 0.00184 -0.00126 0.00329 0.00535 -0.00237 0.00140 0.00031 -0.00223 0.03245 0.06380 0.09949 0.00127 0.31702 0.00124 -0.00038 -0.00050 -0.00038 -0.00036 -0.00004 -0.00017 0.00005 0.00116 -0.00010 0.00137 -0.00149 -0.00509 0.01519 0.00373 -0.00038 0.00062 -0.01155 -0.00006 0.00024 -0.00024 0.03741 -0.02624 0.02022 -0.05896 -0.04371 0.00018 0.00317 0.02884 0.03684 0.02345 0.01981 0.00120 -0.00021 0.08906 -0.10716 0.02040 0.02148 0.00149 -0.00226 -0.00167 0.02336 -0.00127 0.00168 0.06127 0.01383 0.00038 -0.00045 0.07026 -0.04349 -0.00584 0.26774 0.16675 -0.38254 -0.50483 -0.02846 -0.77616 1.02254 -0.06341 -1.27030 -0.44016 0.01499 -1.57779 0.02282 -0.29607 -0.01543 0.06277 1.14818 -0.01131 -1.02258 0.25740 0.00882 -0.46306 0.22037 -0.31732 -0.01234 -0.00297 -0.71746 0.56814 -0.02411 -0.62893 -0.09666 0.25984 0.31787 -0.01049 0.00014 -0.02870 -0.09008 0.04945 1.98326 0.03063 0.00905 1.17223 0.57295 1.25298 0.01447 -0.14261 0.01676 1.12961 -1.95253 0.28506 -0.57373 0.81641 0.01752 -0.00298 -0.07368 0.00948 -0.61135 -0.11141 0.13765 0.21096 -0.05268 0.05117 -0.05254 -0.07154 -0.00132 -0.00145 -0.00263 0.09624 -0.00809 0.01428 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13100 0.86119 1.03561 0.89930 1.42734 1.20042 1.30050 0.46763 0.34422 0.40856 1.13100 0.86119 1.03555 0.89936 1.42732 1.21740 1.28373 0.46770 0.35476 0.39804 1.13100 0.86119 1.03549 0.89932 1.42726 1.21784 1.28352 0.46782 0.35504 0.39786 1.13100 0.86119 1.03554 0.89925 1.42732 1.20026 1.30091 0.46774 0.34414 0.40873 1.13274 0.85876 0.99648 0.91604 1.23656 1.00805 1.05809 0.36230 0.21117 0.33375 1.13274 0.85876 0.99645 0.91600 1.23138 1.01720 1.05422 0.36126 0.21618 0.33020 1.13274 0.85876 0.99648 0.91614 1.23310 1.01701 1.05263 0.36018 0.21589 0.33071 1.13274 0.85876 0.99644 0.91591 1.23487 1.00782 1.06015 0.36337 0.21124 0.33350 1.15952 0.83060 0.90667 0.52723 1.00080 0.96891 1.01415 0.18565 0.06976 0.28809 1.15952 0.83060 0.90680 0.52762 1.00016 0.96882 1.01460 0.18691 0.06950 0.28663 1.17445 0.81392 0.81832 0.21838 0.91409 0.72134 0.82378 0.05202 0.06057 0.07171 1.17445 0.81392 0.81828 0.21952 0.91376 0.72135 0.82390 0.05044 0.06072 0.07154 0.0032 0.0005 -0.0327 0.0328 -74.1563 -71.7907 -63.5575 -0.0627 -3.3559 0.1295 -4.3215 -1.9559 6.2773 -0.0627 -3.3559 0.1295 0.2694 -0.0054 0.0219 -0.0149 -0.0087 -0.2359 -0.1063 -0.0005 -0.0190 -0.0019 -1174.0529 -348.0662 -281.3888 -0.4928 -38.5283 -0.3884 -0.0489 -1.0070 0.2089 -271.2278 -219.3105 -105.8286 0.6880 -4.0113 0.0816 0 0 0 0 0 0 0 0 0 0 0 0 192.02601279999993 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; 0.000000 2.279285 0.000000 2.830805 3.634120 0.000000 3.634034 2.830037 2.279326 0.000000 3.516544 2.669753 3.876050 3.129511 0.000000 3.881053 3.135760 3.514811 2.667386 5.085262 0.000000 2.667505 3.514750 3.136423 3.883785 2.298202 5.583070 0.000000 3.129367 3.878196 2.668983 3.515928 5.577489 2.298330 5.084795 0.000000 2.429876 2.429971 2.989134 2.990293 1.271173 4.712499 1.271083 4.709122 0.000000 2.988912 2.989970 2.429902 2.429745 4.709372 1.271035 4.712648 1.271099 4.059212 0.000000 1.392197 1.392457 2.424071 2.424215 2.446265 3.287615 2.446582 3.283895 1.616339 2.614847 0.000000 2.424107 2.424064 1.392462 1.392173 3.283314 2.446265 3.288702 2.446084 2.614970 1.616300 1.556684 0.000000 1.5089408 0.7264385 0.6950159 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= 119 119 119 119 119 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2628 NPrTT= 14448 LenC2= 2427 LenP2D= 8771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -884.297342697698 -884.374798311154 -0.077455613457 -884.801220661812 -0.426422350658 -884.752473968064 0.048746693748 -884.827843864938 -0.075369896874 -884.832791046645 -0.004947181706 -884.834483399085 -0.001692352440 -884.834540136711 -0.000056737626 -884.834554886435 -0.000014749724 -884.834605948570 -0.000051062136 -884.834606024025 -0.000000075455 -884.834605924566 0.000000099458 -884.834606030505 -0.000000105938 -884.834606097031 -0.000000066527 -884.834606097813 -0.000000000782 -884.834606098052 -0.000000000239 -884.834606098189 -0.000000000137 -884.834606098195 -0.000000000006 -884.834606098 18 8.829845739434e+02 -3.792400298959e+03 1.173882640344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27365454. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26410292e-03 1.91665933e-04 -1.28602828e-02 1 2 3 4 5 6 7 8 9 10 11 12 9 9 9 9 8 8 8 8 7 7 6 6 0.014622644 0.038187282 0.022263477 0.014707278 -0.037287447 0.024443830 -0.014720214 0.037501635 -0.024504763 -0.014797542 -0.038507517 -0.022445303 -0.015833784 -0.055242469 -0.007843139 0.017000240 -0.054818479 0.008654103 -0.016628662 0.054771620 -0.009843542 0.016243079 0.055368490 0.006606138 -0.018612343 -0.000192886 -0.013234736 0.016676646 0.000311668 0.016819150 -0.011914293 0.000330324 0.003244877 0.013256953 -0.000422222 -0.004160091 0.055368490 0.025662864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.867497336466 -884.867613227170 -0.000115890704 -884.867590772908 0.000022454262 -884.867619726678 -0.000028953770 -884.867620101554 -0.000000374876 -884.867620349347 -0.000000247793 -884.867620408827 -0.000000059480 -884.867620409116 -0.000000000289 -884.867620409062 0.000000000055 -884.867620409170 -0.000000000108 -884.867620409179 -0.000000000009 -884.867620409 11 8.815948850784e+02 -3.726127182895e+03 1.142121134298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 402653184 MDV= 376232541 LenX= 376232541 LenY= 376217700 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1.18068 1.30502 0.47579 0.35919 0.42401 1.13284 0.85869 1.00388 0.92396 1.23469 0.96518 1.06538 0.37389 0.21022 0.34765 1.13284 0.85869 1.00389 0.92392 1.23268 0.97391 1.05870 0.37265 0.21498 0.34390 1.13284 0.85869 1.00389 0.92395 1.23253 0.97376 1.05897 0.37260 0.21488 0.34406 1.13284 0.85869 1.00388 0.92393 1.23478 0.96481 1.06570 0.37388 0.21000 0.34779 1.15973 0.83054 0.90807 0.58879 0.96903 0.94457 0.98123 0.20237 0.05225 0.28580 1.15973 0.83054 0.90807 0.58868 0.96908 0.94459 0.98124 0.20238 0.05226 0.28577 1.17476 0.81386 0.81223 0.32455 0.87397 0.68324 0.78713 0.05362 0.05280 0.06758 1.17476 0.81386 0.81223 0.32455 0.87402 0.68325 0.78712 0.05365 0.05280 0.06760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F F O O O O N N C C -0.100552 -0.100816 -0.100847 -0.100513 -0.116374 -0.116159 -0.116157 -0.116286 0.077622 0.077651 0.356257 0.356174 0.00000 3.93419338e-04 -2.12641336e-04 1.67549782e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.0005 0.0004 0.0012 -72.8791 -71.9149 -64.1464 -0.0719 -3.1920 0.1619 -3.2323 -2.2681 5.5004 -0.0719 -3.1920 0.1619 0.0142 -0.0091 0.0002 0.0012 -0.0126 0.0032 0.0002 0.0024 0.0003 0.0158 -1269.2516 -372.5965 -296.1361 -1.3522 -51.6704 -1.0100 0.4746 -12.7201 0.7579 -292.9400 -238.6424 -113.0146 1.0528 -8.0006 -0.0559 0 -884.8676204 5.476E-9 8.226E-5 -2.4031043,-1.6862955,4.0893998,-0.0534709,-2.3731481,0.1203379 C01 [X(C2F4N2O4)] 0.0003934 -0.0002126 0.0001675 @ 0.000004431 -0.000051976 -0.000076746 0.000001737 0.000086185 -0.000088430 -0.000020660 -0.000092307 0.000081838 -0.000020784 0.000053155 0.000067546 0.000089285 -0.000102361 0.000044609 -0.000000147 -0.000137838 0.000023146 0.000078543 0.000116991 0.000028837 -0.000010333 0.000119340 0.000004436 -0.000143646 -0.000014465 -0.000048861 0.000039074 0.000023214 -0.000036359 -0.000097490 -0.000030508 0.000196059 0.000079989 0.000030572 -0.000196074 192.02601279999993 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000136182 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2F4N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.02601279999993 0 1 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28450.inp" -scrdir="/scratch/" chk=000136182-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 000136182 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 19 16 16 16 16 14 14 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1 1 1 1 0 0 0 0 2 2 0 0 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| 0.000162 0.000077 0.005947 0.001969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.251840e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.5435363208 120 288 120 47 47 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 192.02601279999993 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; 0.000000 2.279285 0.000000 2.830806 3.634120 0.000000 3.634034 2.830037 2.279326 0.000000 3.516544 2.669753 3.876051 3.129511 0.000000 3.881052 3.135760 3.514811 2.667386 5.085262 0.000000 2.667505 3.514750 3.136423 3.883785 2.298201 5.583070 0.000000 3.129366 3.878195 2.668982 3.515928 5.577489 2.298330 5.084794 0.000000 2.429877 2.429972 2.989134 2.990294 1.271174 4.712500 1.271082 4.709122 0.000000 2.988913 2.989971 2.429902 2.429745 4.709372 1.271035 4.712647 1.271099 4.059213 0.000000 1.392197 1.392457 2.424071 2.424216 2.446266 3.287615 2.446582 3.283895 1.616340 2.614847 0.000000 2.424107 2.424064 1.392462 1.392173 3.283314 2.446265 3.288701 2.446083 2.614970 1.616300 1.556684 0.000000 C2F4N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 192.02601279999993 AuxInfo=1/0/N:11,12,1,2,3,4,9,10,5,7,6,8/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:12FFFFO1O1O1O1NNCC/rB:;;;;;;;s5s7;s6s8;s1s2s9;s3s4s10s11;/rC:;;;;;;;;;;;; 1.5089406 0.7264385 0.6950159 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= 2628 NPrTT= 14448 LenC2= 2427 LenP2D= 8771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -884.279067954151 -884.304972046719 -0.025904092568 -884.797680156746 -0.492708110027 -884.640915000979 0.156765155767 -884.856494583640 -0.215579582662 -884.864719435342 -0.008224851701 -884.866269733270 -0.001550297929 -884.867624630410 -0.001354897140 -884.867623242032 0.000001388378 -884.867631559436 -0.000008317404 -884.867624295886 0.000007263550 -884.867624193730 0.000000102156 -884.867624389129 -0.000000195399 -884.867624328971 0.000000060159 -884.867624440600 -0.000000111629 -884.867624446976 -0.000000006376 -884.867624446929 0.000000000047 -884.867624446989 -0.000000000060 -884.867624447012 -0.000000000023 -884.867624447 19 8.815948430527e+02 -3.726127064819e+03 1.142121060999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365150. IVT= 63406 IEndB= 63406 NGot= 939524096 MDV= 913103261 LenX= 913103261 LenY= 913088420 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= 7260 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27345460. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.80D-15 2.56D-09 XBig12= 3.42D+02 1.21D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.80D-15 2.56D-09 XBig12= 4.82D+02 5.51D+00. 36 vectors produced by pass 2 Test12= 8.80D-15 2.56D-09 XBig12= 9.85D-01 2.93D-01. 36 vectors produced by pass 3 Test12= 8.80D-15 2.56D-09 XBig12= 2.40D-03 1.30D-02. 36 vectors produced by pass 4 Test12= 8.80D-15 2.56D-09 XBig12= 2.90D-06 3.08D-04. 19 vectors produced by pass 5 Test12= 8.80D-15 2.56D-09 XBig12= 7.48D-10 4.14D-06. 3 vectors produced by pass 6 Test12= 8.80D-15 2.56D-09 XBig12= 6.60D-14 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 202 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.163 0.002 70.619 -8.264 0.184 36.307 105.424 -0.266 270.861 -20.517 1.186 58.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.500S 2017-07-10T21:10:46.000+02:00 -24.37927 -24.37926 -24.37923 -24.37923 -18.87773 -18.87771 -18.87770 -18.87767 -14.27877 -14.27874 -10.19797 -10.19792 -1.25970 -1.24252 -1.19755 -1.18845 -1.18591 -1.18367 -1.04091 -1.04063 -0.82431 -0.76247 -0.67523 -0.63863 -0.60139 -0.59515 -0.57069 -0.56280 -0.55941 -0.53054 -0.51771 -0.50348 -0.50346 -0.46398 -0.45605 -0.45077 -0.44601 -0.44415 -0.43244 -0.41904 -0.41203 -0.33821 -0.33696 -0.32979 -0.31180 -0.31006 -0.30913 -0.19760 -0.18822 -0.08590 -0.07952 -0.03628 -0.03241 0.02552 0.04163 0.06630 0.08478 0.09073 0.19288 0.19764 0.21258 0.21400 0.23664 0.25954 0.26424 0.34386 0.36859 0.38952 0.42506 0.45367 0.45413 0.47491 0.52864 0.53798 0.54669 0.56054 0.58082 0.58784 0.63879 0.63907 0.64753 0.68840 0.70989 0.71444 0.71573 0.74284 0.77175 0.78417 0.88015 0.88129 0.91866 0.94306 0.98865 1.00390 1.00732 1.05247 1.05645 1.08574 1.13109 1.27961 1.49868 1.53752 1.64515 1.67009 1.87492 1.89031 1.97477 1.98169 22.15144 22.34949 31.12968 31.23035 41.37002 41.38136 41.46808 41.47660 52.88670 52.90817 52.91323 52.93566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F F O O O O N N C C -0.100557 -0.100821 -0.100853 -0.100518 -0.116377 -0.116159 -0.116157 -0.116288 0.077617 0.077645 0.356276 0.356192 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 O O O O N N C C -0.100557 -0.100821 -0.100853 -0.100518 -0.116377 -0.116159 -0.116157 -0.116288 0.077617 0.077645 0.356276 0.356192 0.00000 -3.96758454e-04 2.14347356e-04 1.56388033e-04 6.71631039e+01 1.77775980e-03 7.06187652e+01 -8.26361071e+00 1.84305361e-01 3.63066957e+01 -22.2470 -10.5500 -3.5234 -0.0015 -0.0010 -0.0004 7.3307 36.7530 43.8167 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 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 -22.2455 36.7194 43.8166 109.0422 158.4109 189.6001 242.1116 246.3778 301.3948 326.4078 331.7283 337.0912 465.3772 474.9977 528.6028 544.8290 560.4398 675.3315 715.3920 735.6335 789.8924 939.1604 1031.9483 1106.0421 1113.9184 1149.8584 1175.4094 1208.5203 1463.8450 1469.2875 16.5885 16.4432 16.4385 16.5300 16.3456 18.3522 17.8782 17.4122 17.4614 17.0667 17.9128 16.5151 16.2954 15.6471 14.7263 17.3597 15.6094 15.7521 14.9657 15.4222 13.4934 12.4808 13.8910 12.7743 13.3518 13.5753 15.1255 13.8425 14.6113 14.6163 0.0048 0.0131 0.0186 0.1158 0.2417 0.3887 0.6175 0.6227 0.9345 1.0713 1.1614 1.1057 2.0793 2.0800 2.4244 3.0361 2.8886 4.2327 4.5127 4.9172 4.9603 6.4859 8.7157 9.2072 9.7610 10.5752 12.3123 11.9117 18.4471 18.5909 0.0654 0.0000 0.2846 2.7241 0.0000 2.3318 0.0003 2.3920 0.0000 5.9103 0.0003 0.0000 0.7439 24.6488 9.6932 0.0005 0.0000 0.0000 139.4006 0.0002 0.4456 0.0000 191.4228 0.0021 165.2356 0.0006 226.0766 0.0010 0.4788 331.0351 9 9 9 9 8 8 8 8 7 7 6 6 0.14 -0.18 -0.10 -0.14 -0.18 0.10 -0.14 -0.18 0.10 0.14 -0.18 -0.10 0.01 0.19 0.37 -0.01 0.19 -0.37 -0.01 0.19 -0.37 0.01 0.19 0.38 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 -0.03 -0.16 -0.13 0.03 -0.16 0.12 -0.03 0.17 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