Gaussian 09 GINC-KIMIK2124 CBGUSER 000069859 EM64L-G09RevD.01 10-Jun-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 180.12281279999996 0 1 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23765.inp" -scrdir="/scratch/" chk=000069859.chk nprocshared=8 mem=31GB #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 000069859 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 19 19 19 12 12 12 12 12 12 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 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 R13 1 1 2 3 4 5 6 6 7 8 9 10 11 6 13 7 8 9 10 7 8 10 9 11 11 12 1.7842 1.3416 1.341 1.3412 1.3394 1.3396 1.395 1.3949 1.3949 1.3948 1.3947 1.3949 1.086 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 6 1 1 7 2 2 6 3 3 6 4 4 8 5 5 7 9 9 10 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 7 8 8 6 10 10 6 9 9 8 11 11 7 11 11 10 12 12 97.0119 120.0052 119.997 119.9977 120.9467 119.0631 119.9903 120.9842 119.0079 120.0079 120.0349 119.9701 119.9949 119.995 120.0021 120.0029 120.0063 119.9996 119.994 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 13 13 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 4 4 8 8 5 5 7 7 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 8 2 10 2 10 3 9 3 9 5 11 5 11 4 11 4 11 10 12 10 12 9 12 9 12 179.8706 -0.2266 -0.0785 179.9027 -179.9812 0.0 0.0489 -179.9027 179.9517 0.0 -0.0816 179.9816 179.9368 0.0 0.0962 -179.9526 -179.9512 0.0 179.9512 -0.017 0.0 -179.9681 -179.9368 0.0314 0.0 179.9681 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 68 100 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= 2775 NPrTT= 14432 LenC2= 2541 LenP2D= 9103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.52D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00579 0.01851 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.16000 0.17053 0.18025 0.24312 0.24685 0.25000 0.25000 0.25000 0.25039 0.25189 0.26026 0.26807 0.35318 0.42243 0.42719 0.42770 0.46476 0.46651 0.47273 0.50801 0.56943 0.57158 0.57321 RFO step: Lambda=-3.28525492D-06. 1 2 0.00119920 0.00000097 0.00000071 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D18 D19 D20 D21 D22 D23 D24 D25 D26 3.43658 2.61998 2.63542 2.64807 2.63565 2.63457 2.66995 2.66848 2.66171 2.65907 2.65205 2.65326 2.06357 1.65352 2.07596 2.16022 2.04701 2.07887 2.09160 2.11271 2.07872 2.08722 2.11725 2.07899 2.08865 2.11555 2.07755 2.08730 2.11833 2.05553 2.11378 2.11388 -3.14131 0.00050 0.00012 -3.14141 3.14151 -0.00002 -0.00021 3.14145 -3.14159 0.00008 0.00003 -3.14153 3.14157 0.00000 0.00005 3.14156 3.14157 -0.00011 -3.14159 -0.00003 0.00009 -3.14154 3.14159 0.00003 -0.00003 3.14159 -0.00097 -0.00045 -0.00013 0.00010 -0.00002 -0.00001 0.00001 -0.00010 -0.00026 -0.00012 -0.00001 0.00010 -0.00007 -0.00025 0.00025 -0.00009 -0.00016 0.00002 -0.00008 0.00006 -0.00001 -0.00015 0.00015 0.00002 -0.00003 0.00001 -0.00001 -0.00011 0.00012 -0.00018 0.00010 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 -0.00029 0.00049 0.00074 0.00065 0.00064 0.00004 -0.00013 -0.00062 -0.00054 -0.00009 0.00009 -0.00024 0.00108 0.00042 0.00018 -0.00060 -0.00012 -0.00015 0.00028 -0.00001 -0.00036 0.00037 -0.00015 -0.00009 0.00024 -0.00012 -0.00017 0.00029 -0.00057 0.00024 0.00033 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00003 -0.00006 0.00000 -0.00006 0.00000 0.00010 0.00003 0.00002 -0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00005 -0.00001 -0.00001 -0.00350 -0.00162 -0.00031 0.00004 -0.00016 -0.00014 0.00006 -0.00011 -0.00025 0.00005 0.00008 0.00027 -0.00007 -0.00240 0.00090 -0.00030 -0.00060 0.00007 -0.00023 0.00016 -0.00007 -0.00048 0.00056 0.00012 -0.00014 0.00003 -0.00003 -0.00044 0.00048 -0.00062 0.00041 0.00021 -0.00014 -0.00034 -0.00008 -0.00016 0.00011 0.00003 0.00022 0.00010 0.00002 -0.00010 0.00001 -0.00008 0.00009 0.00000 -0.00013 0.00003 -0.00001 0.00015 0.00005 0.00006 -0.00011 -0.00010 -0.00005 -0.00006 0.00004 0.00002 -0.00419 -0.00191 0.00018 0.00077 0.00048 0.00050 0.00010 -0.00024 -0.00087 -0.00049 -0.00001 0.00035 -0.00031 -0.00132 0.00131 -0.00011 -0.00120 -0.00005 -0.00038 0.00044 -0.00008 -0.00084 0.00093 -0.00003 -0.00024 0.00027 -0.00015 -0.00062 0.00076 -0.00120 0.00066 0.00054 -0.00018 -0.00036 -0.00007 -0.00015 0.00010 0.00002 0.00015 0.00011 -0.00003 -0.00007 -0.00005 -0.00008 0.00003 0.00000 -0.00004 0.00006 0.00000 0.00010 0.00002 0.00003 -0.00007 -0.00007 0.00000 -0.00001 0.00003 0.00002 3.43239 2.61807 2.63560 2.64884 2.63613 2.63506 2.67005 2.66824 2.66084 2.65858 2.65204 2.65362 2.06326 1.65220 2.07727 2.16010 2.04581 2.07882 2.09122 2.11314 2.07863 2.08638 2.11818 2.07896 2.08841 2.11581 2.07741 2.08669 2.11909 2.05434 2.11443 2.11442 -3.14149 0.00015 0.00005 -3.14156 -3.14158 0.00000 -0.00007 3.14156 3.14156 0.00001 -0.00002 3.14158 -3.14159 0.00000 0.00001 -3.14157 3.14157 -0.00001 -3.14157 0.00000 0.00001 3.14158 3.14159 0.00002 -0.00001 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000968 0.000165 0.007317 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.511579e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 4 5 6 6 7 8 9 10 11 6 13 7 8 9 10 7 8 10 9 11 11 12 1.8186 1.3864 1.3946 1.4013 1.3947 1.3942 1.4129 1.4121 1.4085 1.4071 1.4034 1.404 1.092 -DE/DX = -0.001|-DE/DX = -0.0005|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 1 1 7 2 2 6 3 3 6 4 4 8 5 5 7 9 9 10 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 7 8 8 6 10 10 6 9 9 8 11 11 7 11 11 10 12 12 94.7398 118.9438 123.7713 117.2849 119.1107 119.8401 121.0493 119.1018 119.5887 121.3095 119.1176 119.6706 121.2118 119.0351 119.5937 121.3712 117.7733 121.1106 121.1161 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 13 1 1 8 8 1 1 7 7 2 2 6 6 3 3 6 6 4 4 8 8 5 5 7 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 8 2 10 2 10 3 9 3 9 5 11 5 11 4 11 4 11 10 12 10 12 9 12 9 -179.9837 0.0289 0.007 -179.9897 -180.0047 -0.0014 -0.0123 179.9921 180.0 0.0044 0.0018 180.0035 -180.0015 0.0002 0.0029 -180.0019 179.9985 -0.0063 -180.0 -0.0018 0.0049 180.003 179.9998 0.0017 -0.0019 -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 0 180.12281279999996 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; 0.000000 3.002887 0.000000 3.003533 4.761200 0.000000 5.126319 5.470180 2.715628 0.000000 5.126240 2.716032 5.470267 4.735700 0.000000 1.784201 2.380762 2.381352 3.638466 3.638304 0.000000 2.760185 1.340967 3.647438 4.129353 2.368251 1.394972 0.000000 2.760040 3.646947 1.341181 2.368479 4.129237 1.394932 2.416100 0.000000 4.060370 4.130781 2.357654 1.339416 3.638292 2.416076 2.789937 1.394800 0.000000 4.060444 2.358225 4.130681 3.637899 1.339603 2.415982 1.394900 2.789635 2.416000 0.000000 4.573900 3.632292 3.631752 2.367662 2.368352 2.789701 2.416089 2.415759 1.394749 1.394919 0.000000 5.659900 4.509072 4.508440 2.616097 2.616891 3.875701 3.400179 3.399922 2.153927 2.154020 1.086000 0.000000 1.341568 4.213747 2.253954 4.823068 5.989377 2.359573 3.667200 2.648259 4.042058 4.772093 4.921092 5.973815 0.000000 1.0268925 1.0069274 0.5084060 -10.02867 -10.02831 -10.02771 -10.02695 -9.98733 -9.94863 -7.72893 -5.75214 -5.74650 -5.73741 -1.18368 -1.17569 -1.16632 -1.16201 -0.85073 -0.77608 -0.72710 -0.70005 -0.61512 -0.60874 -0.54728 -0.54174 -0.52462 -0.50478 -0.47363 -0.47290 -0.44900 -0.44207 -0.43564 -0.42465 -0.41505 -0.38945 -0.37009 -0.35751 -0.34643 -0.33958 -0.33434 -0.29294 -0.24147 -0.22538 -0.07124 -0.06125 -0.03823 -0.00449 0.02476 0.05340 0.07711 0.09135 0.13875 0.15414 0.17310 0.22170 0.22464 0.23138 0.23674 0.29518 0.30266 0.32233 0.32638 0.34194 0.35103 0.35540 0.36393 0.36533 0.37312 0.37739 0.38546 0.42676 0.44281 0.47455 0.47887 0.52445 0.53178 0.54802 0.56962 0.58379 0.63985 0.70815 0.76641 0.80361 0.82419 0.84085 0.84526 0.86025 0.86573 0.91044 0.92940 0.96028 0.96112 0.98105 0.98265 1.03607 1.04337 1.04773 1.08206 1.13883 1.25524 1.29112 1.84364 1.89960 1.92518 2.00254 5.06089 5.11263 5.16715 7.36779 22.17177 22.44526 22.49576 22.56071 22.59680 22.72428 52.93058 52.95187 52.95842 52.99851 191.61661 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 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 -88.12507 -24.32696 -24.31610 -24.31601 -24.31502 -10.02867 -10.02831 -10.02771 -10.02695 -9.98733 -9.94863 -7.72893 -5.75214 -5.74650 -5.73741 -1.18368 -1.17569 -1.16632 -1.16201 -0.85073 -0.77608 -0.72710 -0.70005 -0.61512 -0.60874 -0.54728 -0.54174 -0.52462 -0.50478 -0.47363 -0.47290 -0.44900 -0.44207 -0.43564 -0.42465 -0.41505 -0.38945 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0.01556 -0.38653 -0.29979 0.01139 0.01153 0.05945 0.01373 0.02529 0.00960 0.01366 -0.00248 0.00213 0.00672 -0.06117 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74102 1.22738 0.97709 1.00846 1.08292 0.88735 1.79554 1.79040 1.81145 0.21014 0.21240 0.20926 0.68191 0.59678 0.86328 0.47437 0.35189 0.98091 1.13094 0.86132 1.02761 0.90779 1.18087 1.35622 1.40031 0.34475 0.43962 0.48858 1.13094 0.86134 1.02584 0.90942 1.18536 1.35163 1.40343 0.34960 0.44289 0.49186 1.13094 0.86133 1.02699 0.90834 1.19186 1.34863 1.39825 0.35181 0.43983 0.49071 1.13094 0.86133 1.02725 0.90822 1.19168 1.34847 1.39802 0.35139 0.43948 0.49036 1.17423 0.81408 0.72935 0.69017 0.92891 0.87122 0.85404 0.22246 -0.00583 0.29689 1.17426 0.81403 0.77067 0.25208 0.77170 0.89207 0.91020 0.02734 -0.03001 0.17645 1.17424 0.81403 0.76800 0.23389 0.77001 0.89022 0.91774 0.02711 -0.08630 0.18582 1.17433 0.81405 0.77568 0.24806 0.78698 0.89169 0.87858 -0.00654 -0.04340 0.19212 1.17433 0.81406 0.77588 0.24786 0.78659 0.89330 0.87738 0.00171 -0.04122 0.19336 1.17422 0.81421 0.74398 0.53613 0.89317 0.95708 0.82801 0.09072 0.18453 0.26302 0.50493 0.20422 0.50847 0.34477 -1.2174 -0.0727 -0.0027 1.2195 -76.6361 -63.6294 -67.4996 -4.6439 0.0087 -0.0132 -7.3811 5.6256 1.7554 -4.6439 0.0087 -0.0132 2.1202 -67.0023 -0.0167 -14.7062 -12.4243 -0.0021 0.8716 -25.4065 -0.0331 0.0261 -1007.6550 -1122.6221 -66.9455 3.1821 -0.0024 -44.6617 -0.1326 -0.0090 -0.0268 -367.9295 -161.0628 -224.5866 -0.0188 0.0731 2.2091 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12281279999996 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; 0.000000 2.994757 0.000000 3.117802 4.844906 0.000000 5.268986 5.580657 2.777715 0.000000 5.199032 2.779106 5.582363 4.836770 0.000000 1.818559 2.420398 2.425377 3.718930 3.717509 0.000000 2.791110 1.394603 3.696698 4.186075 2.415309 1.412875 0.000000 2.855899 3.690281 1.401296 2.415616 4.181105 1.412099 2.412349 0.000000 4.161056 4.186047 2.427104 1.394726 3.683128 2.457462 2.791519 1.407117 0.000000 4.116619 2.425626 4.188299 3.684390 1.394153 2.456213 1.408518 2.787100 2.403592 0.000000 4.685818 3.718711 3.720031 2.419226 2.418341 2.868186 2.452406 2.448710 1.403407 1.404047 0.000000 5.777698 4.602808 4.603731 2.672425 2.671303 3.960183 3.444934 3.441721 2.178459 2.179095 1.091997 0.000000 1.386435 4.240503 2.324419 4.940675 6.081705 2.376139 3.701688 2.726015 4.132615 4.829519 5.027501 6.088920 0.000000 0.9842489 0.9735363 0.4894316 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= 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 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= 2775 NPrTT= 14432 LenC2= 2534 LenP2D= 9017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.82D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 13 MxSgA2= 13. 1 Closed 1 0 1 -1026.42336762013 -1026.44170479122 -0.018337171087 -1026.48296747201 -0.041262680793 -1026.48650157173 -0.003534099724 -1026.49213652446 -0.005634952726 -1026.49238670074 -0.000250176280 -1026.49239488356 -0.000008182818 -1026.49239725080 -0.000002367245 -1026.49243314085 -0.000035890044 -1026.49243328332 -0.000000142472 -1026.49243325295 0.000000030372 -1026.49243332063 -0.000000067683 -1026.49243332230 -0.000000001675 -1026.49243332244 -0.000000000141 -1026.49243332245 -0.000000000003 -1026.49243332244 0.000000000003 -1026.49243332 16 1.023531124810e+03 -3.834169991358e+03 1.082200124890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29167556. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78946495e-01 -2.86043530e-02 -1.07272995e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 16 9 9 9 9 6 6 6 6 6 6 1 1 0.026768539 0.017711557 0.000036995 0.035802010 0.024208419 -0.000010478 -0.039876966 0.025317866 -0.000019044 -0.038123279 -0.021305320 0.000021569 0.037220365 -0.020661920 0.000025336 -0.006975784 0.011830587 0.000050876 -0.021883175 -0.017031001 0.000016783 0.027340805 -0.027860879 0.000043368 0.033614455 0.012280569 -0.000059655 -0.034210928 0.011061452 -0.000058608 -0.000037285 -0.011248716 0.000007576 -0.000067677 -0.004964950 -0.000002162 -0.019571081 0.000662336 -0.000052554 0.039876966 0.019240906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.50498130075 -1026.50499400469 -0.000012703941 -1026.50499784674 -0.000003842055 -1026.50500449281 -0.000006646063 -1026.50500455499 -0.000000062179 -1026.50500457138 -0.000000016391 -1026.50500457202 -0.000000000638 -1026.50500457209 -0.000000000072 -1026.50500457210 -0.000000000016 -1026.50500457209 0.000000000010 -1026.50500457 10 1.022719061351e+03 -3.805886421887e+03 1.068630582872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29166450. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 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 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 -88.135308 -24.321384 -24.313907 -24.312884 -24.311611 -10.038588 -10.038201 -10.037493 -10.036222 -10.000097 -9.962367 -7.737050 -5.760418 -5.755246 -5.745547 -1.154566 -1.150544 -1.141120 -1.138559 -0.851672 -0.774442 -0.728925 -0.702842 -0.612323 -0.605858 -0.538301 -0.531883 -0.513222 -0.493450 -0.462456 -0.460538 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1.022719061351D+03 PT298.500S 2017-06-10T16:41:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F F C C C C C C H H 0.097453 -0.138019 -0.152299 -0.148682 -0.147134 -0.575515 0.241199 0.305244 0.288464 0.276752 -0.485065 0.290842 0.146759 0.00000 -10.03859 -10.03820 -10.03749 -10.03622 -10.00010 -9.96237 -7.73705 -5.76042 -5.75525 -5.74555 -1.15457 -1.15054 -1.14112 -1.13856 -0.85167 -0.77444 -0.72893 -0.70284 -0.61232 -0.60586 -0.53830 -0.53188 -0.51322 -0.49345 -0.46246 -0.46054 -0.44091 -0.43308 -0.43129 -0.41095 -0.40169 -0.37993 -0.36553 -0.36128 -0.34847 -0.34295 -0.33932 -0.29780 -0.24972 -0.23277 -0.08315 -0.07360 -0.06547 -0.02377 -0.00449 0.02532 0.05504 0.06053 0.11358 0.12701 0.15693 0.20495 0.21991 0.22377 0.23342 0.29661 0.30039 0.31105 0.31435 0.32703 0.33548 0.34636 0.35474 0.36516 0.36613 0.37022 0.37759 0.41485 0.43313 0.46398 0.47942 0.51646 0.52713 0.52746 0.55032 0.57902 0.63378 0.71456 0.74983 0.79848 0.82041 0.84182 0.84233 0.86182 0.86807 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9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 0.74106 1.22732 0.97789 1.00794 1.08944 0.89368 1.79475 1.78909 1.81159 0.21041 0.21269 0.20928 0.66802 0.57764 0.86394 0.49243 0.34950 0.97810 1.13100 0.86128 1.02992 0.91556 1.16981 1.34078 1.40152 0.36481 0.44523 0.49668 1.13100 0.86130 1.02830 0.91812 1.16793 1.33993 1.40467 0.36880 0.45299 0.50078 1.13100 0.86129 1.02920 0.91712 1.16963 1.34287 1.40021 0.36837 0.45029 0.49907 1.13100 0.86129 1.02928 0.91700 1.16679 1.34622 1.39978 0.36632 0.45157 0.49879 1.17431 0.81410 0.72894 0.70305 0.91370 0.86229 0.83843 0.22921 -0.00135 0.29254 1.17436 0.81404 0.76828 0.31666 0.75256 0.87736 0.89889 0.02418 -0.05666 0.18657 1.17436 0.81404 0.76558 0.30790 0.74475 0.87762 0.90702 0.02540 -0.13827 0.19379 1.17442 0.81405 0.77348 0.30118 0.76775 0.87721 0.87249 -0.00963 -0.05514 0.19873 1.17442 0.81406 0.77378 0.30126 0.76460 0.88065 0.87071 -0.00016 -0.05554 0.19968 1.17426 0.81421 0.74567 0.54783 0.88325 0.95692 0.82088 0.09376 0.17271 0.25583 0.50008 0.20280 0.48780 0.36008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F F C C C C C C H H 0.105234 -0.156586 -0.173829 -0.169065 -0.168041 -0.555200 0.243763 0.327794 0.285463 0.276548 -0.465331 0.297126 0.152125 0.00000 -4.39648466e-01 3.20346903e-02 7.52022861e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1175 0.0814 0.0002 1.1204 -78.7958 -62.3536 -67.9316 -4.4821 -0.0004 -0.0012 -9.1021 7.3401 1.7621 -4.4821 -0.0004 -0.0012 1.8886 -64.3908 0.0689 -14.4960 -12.2869 0.0206 0.5818 -25.9726 0.0185 0.0046 -1048.8924 -1147.3853 -67.5322 -2.9306 -0.0630 -51.2542 0.1761 -0.0500 0.2393 -385.3273 -167.0424 -234.1224 0.0787 -0.0059 -0.0675 0 -1026.5050046 3.479E-9 2.854E-4 -6.7672202,5.4571769,1.3100433,-3.3323213,-0.000308,-0.0008749 C01 [X(C6H2F4S1)] -0.4396485 0.0320347 0.0000752 @ -0.000481530 -0.000817782 0.000005819 -0.000086841 -0.000108217 0.000001121 -0.000105232 0.000012529 -0.000001585 0.000015945 0.000003075 0.000001133 -0.000032966 -0.000044875 0.000000481 0.000009727 0.001139832 -0.000010778 0.000007496 -0.000324407 -0.000001337 0.000368213 -0.000134011 0.000009888 -0.000077088 0.000234810 -0.000006666 0.000014339 0.000489977 -0.000001304 -0.000083689 -0.000376020 0.000004427 -0.000004930 0.000068017 0.000000193 0.000456556 -0.000142931 -0.000001393 180.12281279999996 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069859 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H2F4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12281279999996 0 1 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13329.inp" -scrdir="/scratch/" chk=000069859-Freq.chk nprocshared=8 mem=31GB #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 000069859 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 19 19 19 12 12 12 12 12 12 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 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| 0.001116 0.000282 0.004500 0.001156 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.738203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.0317195381 122 284 122 45 45 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 0 180.12281279999996 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; 0.000000 2.994757 0.000000 3.117802 4.844907 0.000000 5.268986 5.580658 2.777715 0.000000 5.199033 2.779106 5.582364 4.836770 0.000000 1.818559 2.420399 2.425377 3.718930 3.717509 0.000000 2.791111 1.394603 3.696699 4.186076 2.415309 1.412876 0.000000 2.855899 3.690281 1.401297 2.415616 4.181104 1.412098 2.412349 0.000000 4.161056 4.186048 2.427104 1.394726 3.683128 2.457462 2.791520 1.407117 0.000000 4.116619 2.425626 4.188300 3.684391 1.394152 2.456214 1.408518 2.787099 2.403592 0.000000 4.685819 3.718711 3.720032 2.419226 2.418341 2.868186 2.452406 2.448709 1.403407 1.404047 0.000000 5.777699 4.602808 4.603731 2.672426 2.671302 3.960183 3.444934 3.441720 2.178459 2.179095 1.091997 0.000000 1.386434 4.240503 2.324420 4.940675 6.081705 2.376138 3.701688 2.726015 4.132615 4.829519 5.027501 6.088920 0.000000 C6H2F4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12281279999996 AuxInfo=1/0/N:11,9,10,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13SFFFFC3C3C3C3C3C3HH/rB:;;;;s1;s2s6;s3s6;s4s8;s5s7;s9s10;s11;s1;/rC:;;;;;;;;;;;;; 0.9842486 0.9735363 0.4894316 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= 2775 NPrTT= 14432 LenC2= 2534 LenP2D= 9017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.82D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 13 MxSgA2= 13. 1 Closed 1 0 1 -1026.43752652240 -1026.44968670488 -0.012160182473 -1026.49484103742 -0.045154332543 -1026.49736228125 -0.002521243828 -1026.50471440154 -0.007352120289 -1026.50491884650 -0.000204444967 -1026.50493411387 -0.000015267362 -1026.50493874303 -0.000004629160 -1026.50502502284 -0.000086279812 -1026.50502512525 -0.000000102406 -1026.50502509558 0.000000029667 -1026.50502516004 -0.000000064463 -1026.50502516145 -0.000000001413 -1026.50502516155 -0.000000000101 -1026.50502516156 -0.000000000006 -1026.50502516155 0.000000000011 -1026.50502516 16 1.022718963316e+03 -3.805886124261e+03 1.068630416246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29166646. IVT= 65132 IEndB= 65132 NGot= 4160749568 MDV= 4132533181 LenX= 4132533181 LenY= 4132517856 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= 7503 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= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29150050. 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= 7503 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= 8.25D-15 2.38D-09 XBig12= 2.76D+02 1.19D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.25D-15 2.38D-09 XBig12= 5.64D+01 1.92D+00. 39 vectors produced by pass 2 Test12= 8.25D-15 2.38D-09 XBig12= 4.11D-01 1.05D-01. 39 vectors produced by pass 3 Test12= 8.25D-15 2.38D-09 XBig12= 5.45D-04 5.07D-03. 38 vectors produced by pass 4 Test12= 8.25D-15 2.38D-09 XBig12= 3.60D-07 8.63D-05. 13 vectors produced by pass 5 Test12= 8.25D-15 2.38D-09 XBig12= 1.16D-10 1.82D-06. 2 vectors produced by pass 6 Test12= 8.25D-15 2.38D-09 XBig12= 4.86D-14 2.03D-08. 1 vectors produced by pass 7 Test12= 8.25D-15 2.38D-09 XBig12= 2.18D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 210 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.505 0.463 92.833 0.000 0.002 31.340 234.780 -1.607 209.678 -0.001 0.006 43.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT226.500S 2017-06-10T16:41:40.000+02:00 -88.13532 -24.32139 -24.31391 -24.31288 -24.31161 -10.03859 -10.03820 -10.03749 -10.03622 -10.00011 -9.96237 -7.73706 -5.76042 -5.75525 -5.74555 -1.15457 -1.15054 -1.14112 -1.13856 -0.85167 -0.77445 -0.72893 -0.70284 -0.61232 -0.60586 -0.53830 -0.53188 -0.51322 -0.49345 -0.46246 -0.46054 -0.44091 -0.43308 -0.43129 -0.41095 -0.40169 -0.37993 -0.36553 -0.36129 -0.34847 -0.34295 -0.33932 -0.29780 -0.24972 -0.23277 -0.08315 -0.07360 -0.06547 -0.02378 -0.00449 0.02532 0.05504 0.06053 0.11358 0.12701 0.15692 0.20493 0.21991 0.22377 0.23341 0.29661 0.30039 0.31105 0.31434 0.32703 0.33548 0.34636 0.35475 0.36515 0.36612 0.37021 0.37758 0.41484 0.43312 0.46397 0.47941 0.51645 0.52713 0.52746 0.55032 0.57901 0.63376 0.71455 0.74984 0.79848 0.82042 0.84183 0.84233 0.86183 0.86807 0.91462 0.92052 0.94611 0.96305 0.96754 0.98786 1.02449 1.03494 1.04551 1.07760 1.14216 1.23367 1.28432 1.82068 1.89319 1.90348 1.97836 5.05444 5.10103 5.14671 7.34925 22.15864 22.43190 22.49180 22.54558 22.58483 22.70171 52.92058 52.94742 52.95334 52.98730 191.59234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F F C C C C C C H H 0.105225 -0.156589 -0.173817 -0.169065 -0.168040 -0.555313 0.243806 0.327825 0.285510 0.276502 -0.465323 0.297124 0.152155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S F F F F C C C C C C 0.257380 -0.156589 -0.173817 -0.169065 -0.168040 -0.555313 0.243806 0.327825 0.285510 0.276502 -0.168199 0.00000 4.72252514e-02 4.38306029e-01 1.35706878e-04 1.16504604e+02 4.62511013e-01 9.28328363e+01 -3.23285240e-04 2.31994753e-03 3.13397055e+01 0.0011 0.0023 0.0028 6.9618 8.5675 12.3454 116.9182 120.5214 185.6484 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 116.9164 120.5213 185.6477 191.2915 253.4237 262.3816 279.2643 288.3920 293.3078 389.9063 406.2219 414.6517 483.4844 521.9000 626.1239 632.7797 673.4482 710.4312 819.7084 821.2824 851.3427 953.1586 1059.5869 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