Gaussian 09 GINC-KIMIK2068 CBGUSER 000145734 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.51021279999992 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000145734.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 000145734 1 2 3 4 5 6 7 8 9 10 11 12 13 35 19 19 19 19 16 12 12 12 12 12 12 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 1 1 1 1 0 0 0 0 0 0 0 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 2 3 4 5 6 6 7 7 8 9 10 11 12 8 9 10 11 7 13 8 9 11 10 12 12 1.722 1.3401 1.34 1.3407 1.3408 1.361 0.973 1.3948 1.3949 1.3948 1.3949 1.395 1.395 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 7 6 6 8 2 2 7 3 3 7 4 4 9 5 5 8 1 1 10 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 108.4076 120.0013 119.9959 120.0028 120.2733 119.73 119.9967 120.2748 119.7206 120.0046 119.2963 120.7096 119.9941 119.2885 120.7038 120.0076 120.0051 120.0008 119.9942 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 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 8 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 8 9 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 1 11 1 11 1 10 1 10 179.9973 -0.0077 0.0 179.995 -179.995 0.0 0.0048 -179.995 179.9998 0.0 0.0144 179.995 -179.9806 0.0 0.0003 -179.9998 -179.9999 0.0 -0.024 179.9999 179.976 0.0 0.0043 179.9803 -179.976 0.0 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= 3081 NPrTT= 16185 LenC2= 2774 LenP2D= 9898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.41D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02166 0.02208 0.17958 0.20490 0.24872 0.25000 0.25000 0.25000 0.25000 0.25000 0.25079 0.25414 0.32859 0.39679 0.42640 0.43228 0.46465 0.46538 0.46792 0.50290 0.52870 0.56566 0.57024 0.57233 0.58099 RFO step: Lambda=-3.65721375D-06. 1 2 0.00085873 0.00000075 0.00000055 0.00000010 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 3.38339 2.62274 2.65140 2.62505 2.62410 2.62009 1.87560 2.67164 2.67012 2.66224 2.65265 2.66320 2.66676 1.93543 2.07929 2.14991 2.05399 2.09073 2.08943 2.10303 2.04651 2.10787 2.12880 2.08262 2.10367 2.09689 2.07263 2.09325 2.11730 2.10813 2.10870 2.06636 3.14157 -0.00004 -0.00001 3.14158 -3.14158 0.00001 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14158 3.14158 0.00000 0.00002 -3.14158 -3.14159 0.00000 -0.00002 3.14158 3.14159 0.00001 -0.00060 -0.00012 0.00061 -0.00034 -0.00018 -0.00099 -0.00025 -0.00009 0.00013 -0.00004 -0.00008 0.00006 0.00011 -0.00021 0.00028 -0.00011 -0.00017 -0.00004 0.00002 0.00003 -0.00011 -0.00014 0.00026 0.00009 0.00009 -0.00018 -0.00010 0.00002 0.00008 -0.00002 0.00004 -0.00002 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 0.00001 0.00022 0.00062 0.00025 0.00033 -0.00010 0.00014 0.00002 -0.00024 -0.00027 -0.00033 -0.00025 -0.00028 0.00034 0.00048 -0.00003 -0.00045 -0.00014 -0.00007 0.00021 -0.00040 0.00004 0.00035 0.00002 0.00006 -0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00175 -0.00018 0.00114 -0.00060 -0.00032 -0.00189 -0.00049 -0.00017 0.00042 0.00002 -0.00005 0.00025 0.00038 -0.00125 0.00109 -0.00038 -0.00071 -0.00017 0.00010 0.00006 -0.00049 -0.00060 0.00108 0.00037 0.00034 -0.00071 -0.00044 0.00006 0.00037 -0.00008 0.00018 -0.00010 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00173 0.00004 0.00176 -0.00035 0.00001 -0.00199 -0.00035 -0.00015 0.00018 -0.00026 -0.00038 0.00000 0.00010 -0.00091 0.00157 -0.00041 -0.00115 -0.00031 0.00004 0.00027 -0.00088 -0.00055 0.00144 0.00039 0.00039 -0.00079 -0.00042 0.00005 0.00037 -0.00007 0.00020 -0.00014 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 3.38166 2.62278 2.65316 2.62470 2.62411 2.61810 1.87525 2.67149 2.67030 2.66198 2.65227 2.66320 2.66686 1.93452 2.08086 2.14949 2.05283 2.09042 2.08946 2.10330 2.04563 2.10732 2.13024 2.08301 2.10406 2.09611 2.07221 2.09331 2.11767 2.10806 2.10890 2.06622 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000986 0.000200 0.004264 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.047461e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 8 9 10 11 12 8 9 10 11 7 13 8 9 11 10 12 12 1.7904 1.3879 1.4031 1.3891 1.3886 1.3865 0.9925 1.4138 1.413 1.4088 1.4037 1.4093 1.4112 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 7 6 6 8 2 2 7 3 3 7 4 4 9 5 5 8 1 1 10 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 8 9 9 7 11 11 7 10 10 9 12 12 8 12 12 10 11 11 110.8917 119.1347 123.1806 117.6847 119.79 119.7153 120.4946 117.2565 120.7721 121.9714 119.3254 120.5314 120.1432 118.753 119.9347 121.3123 120.7867 120.8196 118.3938 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 9 9 6 6 8 8 2 2 7 7 3 3 7 7 4 4 9 9 5 5 8 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 8 9 2 11 2 11 3 10 3 10 5 12 5 12 4 12 4 12 1 11 1 11 1 10 1 179.9985 -0.0024 -0.0003 179.9995 -179.9995 0.0004 0.0002 -179.9991 -180.0007 0.0 0.0002 -180.0007 180.0003 -0.0006 0.0 180.0005 -180.0008 -0.0002 0.001 180.0006 -179.9996 0.0 -0.0009 -180.0005 180.0 -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 0 199.51021279999992 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; 0.000000 5.068092 0.000000 5.068082 4.743400 0.000000 2.960207 5.470640 2.715304 0.000000 2.960036 2.715308 5.470440 4.754800 0.000000 5.872800 2.751011 2.750959 4.747415 4.747332 0.000000 4.511800 2.371917 2.371939 3.633900 3.633737 1.361000 0.000000 4.001103 1.340084 3.640831 4.130556 2.360729 2.386696 1.394832 0.000000 4.001125 3.640876 1.340034 2.360829 4.130406 2.386678 1.394886 2.416000 0.000000 2.704390 4.129981 2.365342 1.340718 3.644980 3.658537 2.416081 2.789908 1.394900 0.000000 2.704347 2.365410 4.129688 3.644938 1.340812 3.658381 2.415852 1.394800 2.789664 2.416100 0.000000 1.722000 3.636767 3.636598 2.377750 2.377778 4.150800 2.789800 2.416118 2.416025 1.394969 1.394986 0.000000 6.248590 3.708142 2.234246 4.649692 5.513445 0.972970 1.906645 3.184050 2.382686 3.771286 4.322323 4.552579 0.000000 1.0121108 0.7634918 0.4351978 -18.83821 -10.03836 -10.03657 -10.03388 -10.03044 -10.02187 -10.00144 -9.22141 -7.04774 -7.03290 -7.03223 -1.19698 -1.18035 -1.17588 -1.16555 -1.03855 -0.87314 -0.82327 -0.73803 -0.71942 -0.63400 -0.62081 -0.57845 -0.55534 -0.53574 -0.51509 -0.51129 -0.48742 -0.48310 -0.45643 -0.44570 -0.43723 -0.42104 -0.40111 -0.38240 -0.38117 -0.37271 -0.35851 -0.35651 -0.35046 -0.30307 -0.29609 -0.24964 -0.23237 -0.07049 -0.06746 -0.06277 0.00019 0.02453 0.05969 0.07604 0.08321 0.14365 0.16664 0.21168 0.21348 0.22114 0.22669 0.22895 0.28785 0.29652 0.32330 0.34002 0.34159 0.34499 0.35352 0.35686 0.35888 0.37299 0.37346 0.37958 0.43232 0.46520 0.48935 0.49529 0.50589 0.52697 0.54493 0.59625 0.62809 0.64626 0.67328 0.67623 0.77293 0.78260 0.81923 0.83430 0.84586 0.86068 0.87247 0.91713 0.92340 0.92365 0.95706 0.97121 1.01342 1.02876 1.03195 1.04332 1.04829 1.07543 1.12996 1.15557 1.33365 1.68234 1.84361 1.89532 1.92499 2.00204 5.84449 5.87253 5.88345 8.80180 22.12806 22.45230 22.46137 22.56654 22.57489 22.71663 41.47976 52.91761 52.94257 52.95445 52.99296 217.71311 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 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 -100.74116 -24.34092 -24.32508 -24.32281 -24.31737 -18.83821 -10.03836 -10.03657 -10.03388 -10.03044 -10.02187 -10.00144 -9.22141 -7.04774 -7.03290 -7.03223 -1.19698 -1.18035 -1.17588 -1.16555 -1.03855 -0.87314 -0.82327 -0.73803 -0.71942 -0.63400 -0.62081 -0.57845 -0.55534 -0.53574 -0.51509 -0.51129 -0.48742 -0.48310 -0.45643 -0.44570 -0.43723 -0.42104 -0.40111 -0.38240 -0.38117 -0.37271 -0.35851 -0.35651 -0.35046 -0.30307 -0.29609 -0.24964 -0.23237 -0.07049 -0.06746 -0.06277 0.00019 0.02453 0.05969 0.07604 0.08321 0.14365 0.16664 0.21168 0.21348 0.22114 0.22669 0.22895 0.28785 0.29652 0.32330 0.34002 0.34159 0.34499 0.35352 0.35686 0.35888 0.37299 0.37346 0.37958 0.43232 0.46520 0.48935 0.49529 0.50589 0.52697 0.54493 0.59625 0.62809 0.64626 0.67328 0.67623 0.77293 0.78260 0.81923 0.83430 0.84586 0.86068 0.87247 0.91713 0.92340 0.92365 0.95706 0.97121 1.01342 1.02876 1.03195 1.04332 1.04829 1.07543 1.12996 1.15557 1.33365 1.68234 1.84361 1.89532 1.92499 2.00204 5.84449 5.87253 5.88345 8.80180 22.12806 22.45230 22.46137 22.56654 22.57489 22.71663 41.47976 52.91761 52.94257 52.95445 52.99296 217.71311 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 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0.00046 0.00096 0.00050 -0.00030 0.00123 -0.00083 0.00043 0.00116 -0.00006 0.00000 -0.00014 0.01556 0.00361 -0.00312 0.00512 0.00124 -0.00931 0.01112 0.00289 -0.02689 -0.03704 -0.01275 0.08319 -0.03871 0.01725 -0.06619 0.01493 0.00001 -0.02602 0.00000 -0.01442 0.00000 0.00000 -0.02663 -0.02600 0.00004 -0.03310 -0.01920 -0.00003 -0.08027 -0.00749 0.00000 0.00000 -0.00001 -0.00019 -0.00050 0.17842 0.73888 0.18537 1.12410 -0.00289 -0.78320 0.06388 0.80791 0.28052 0.00000 -0.25518 0.24130 0.45878 -0.00008 -0.00006 0.27085 -0.06547 -0.03165 0.06344 0.12207 0.00015 0.05291 0.00619 -0.30851 0.57189 -0.07691 -0.51645 0.04711 0.00013 0.06374 -0.45755 -0.00202 -0.01814 0.00023 -0.41932 -0.00213 0.19909 -1.00104 -0.19793 1.04944 0.00142 0.00169 -0.60260 -0.76197 -0.58611 -0.36453 0.01710 -0.62795 1.23687 -0.04149 -0.00246 -0.11926 0.38126 0.53973 -0.36551 -0.26672 0.26391 0.00701 0.31814 -0.16781 -0.07689 -0.07138 0.00325 0.00002 0.00354 0.01621 -0.08143 -0.02830 0.01529 0.04595 0.00399 -0.06423 -0.01450 -0.01095 -0.00383 -0.00907 -0.00167 -0.00012 -0.01690 1 Cl 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S 0.74383 1.22401 0.97468 1.00978 1.09516 0.92335 1.78099 1.80426 1.80284 0.22861 0.22639 0.22736 0.65270 0.95207 0.92438 0.47473 0.90849 0.95013 1.13095 0.86131 1.02866 0.91002 1.35352 1.17929 1.40130 0.43497 0.34462 0.48612 1.13094 0.86134 1.02560 0.91246 1.34488 1.18526 1.40958 0.44033 0.35216 0.49070 1.13095 0.86131 1.02866 0.90825 1.35496 1.18077 1.39927 0.43559 0.34555 0.48744 1.13096 0.86131 1.02897 0.90858 1.35526 1.18017 1.39874 0.43551 0.34477 0.48693 1.13226 0.85945 0.95056 0.89003 1.02292 1.13701 1.31729 0.25610 0.30561 0.51066 1.17423 0.81412 0.76863 0.26384 0.79131 0.95143 0.87170 -0.00084 0.10500 0.21781 1.17422 0.81408 0.76896 0.24656 0.89414 0.77281 0.91913 0.03957 0.04123 0.19639 1.17418 0.81411 0.76458 0.25016 0.89518 0.76602 0.93878 0.04532 0.05375 0.21559 1.17427 0.81403 0.77098 0.21862 0.89295 0.77808 0.89720 -0.11964 -0.02236 0.17750 1.17427 0.81404 0.77183 0.21714 0.89630 0.77712 0.89510 -0.11604 -0.01287 0.18110 1.17417 0.81411 0.73137 0.67692 0.81350 0.93605 0.91010 -0.03208 0.31652 0.28686 0.48538 0.13188 -1.2249 -1.6542 0.0000 2.0583 -71.7648 -80.2122 -70.2318 6.1119 0.0006 -0.0006 2.3048 -6.1426 3.8377 6.1119 0.0006 -0.0006 -67.5531 1.3887 -0.0055 -24.6792 -19.5446 0.0008 -20.1635 0.5255 -0.0027 0.0006 -1387.2847 -998.1412 -64.1744 61.4844 -0.0015 -1.0315 0.0000 -0.0144 0.0010 -408.3897 -256.1021 -160.1603 -0.0042 -0.0055 -1.1662 0 0 0 0 0 0 0 0 0 0 0 0 0 199.51021279999992 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; 0.000000 5.204628 0.000000 5.226399 4.827831 0.000000 3.050587 5.590449 2.801915 0.000000 3.039844 2.764761 5.576567 4.852900 0.000000 6.036072 2.778348 2.815669 4.872750 4.821604 0.000000 4.650055 2.423777 2.404349 3.718651 3.706715 1.386490 0.000000 4.108719 1.387895 3.688217 4.202579 2.407286 2.414494 1.413770 0.000000 4.093672 3.694160 1.403060 2.410418 4.173875 2.462344 1.412966 2.418971 0.000000 2.788319 4.201530 2.440145 1.389117 3.696695 3.745078 2.463193 2.813740 1.403721 0.000000 2.790336 2.418548 4.188254 3.702110 1.388613 3.706936 2.450485 1.408797 2.785396 2.422611 0.000000 1.790413 3.717913 3.725818 2.429988 2.423926 4.245772 2.859651 2.458165 2.437909 1.409305 1.411187 0.000000 6.476686 3.763060 2.344247 4.836688 5.638224 0.992525 1.972035 3.251732 2.526648 3.923621 4.420898 4.708056 0.000000 0.9789818 0.7225493 0.4157212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 126 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= 3081 NPrTT= 16185 LenC2= 2769 LenP2D= 9793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.56D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1162.94331275778 -1162.93447017316 0.008842584629 -1163.00313562870 -0.068665455545 -1163.01021542722 -0.007079798520 -1163.01943748610 -0.009222058880 -1163.02009519153 -0.000657705434 -1163.02016329409 -0.000068102554 -1163.02016664315 -0.000003349063 -1163.02000906157 0.000157581580 -1163.02000920507 -0.000000143495 -1163.02000915547 0.000000049601 -1163.02000930647 -0.000000151004 -1163.02000931171 -0.000000005239 -1163.02000931180 -0.000000000093 -1163.02000931184 -0.000000000033 -1163.02000931184 -0.000000000001 -1163.02000931 16 1.159740375306e+03 -4.388589966628e+03 1.248344887444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 402653184 MDV= 366325479 LenX= 366325479 LenY= 366308138 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81924016e-01 -6.50802174e-01 -8.83833773e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 17 9 9 9 9 8 6 6 6 6 6 6 1 0.037376741 -0.000091810 -0.000000195 -0.020910469 0.033953490 0.000002613 -0.029235756 -0.040051601 0.000003374 0.019868144 -0.034263754 0.000003339 0.018943444 0.032886923 -0.000003056 -0.017719729 0.015344508 -0.000001483 -0.000666400 -0.003529708 0.000002166 0.014063024 -0.018929027 -0.000007012 0.036131704 0.030671297 -0.000007389 -0.017477733 0.022576198 -0.000011581 -0.016925560 -0.023103216 0.000009437 -0.010435130 -0.000824736 0.000008163 -0.013012282 -0.014638563 0.000001624 0.040051601 0.018911635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.03392608834 -1163.03393829161 -0.000012203263 -1163.03394353601 -0.000005244402 -1163.03395023565 -0.000006699640 -1163.03395053238 -0.000000296725 -1163.03395053874 -0.000000006360 -1163.03395054163 -0.000000002895 -1163.03395054164 -0.000000000011 -1163.03395054166 -0.000000000020 -1163.03395054166 -0.000000000002 -1163.03395054 10 1.158806998349e+03 -4.351171124554e+03 1.230293569521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451686. IVT= 70836 IEndB= 70836 NGot= 402653184 MDV= 366325479 LenX= 366325479 LenY= 366308138 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.45778 -0.00005 -0.06240 -0.47866 -0.05280 -0.14038 0.00000 0.03055 -0.31722 0.07727 0.00004 0.58530 -0.00524 0.00001 -1.16673 0.48667 0.90806 -0.00006 0.00003 -0.74698 0.20019 0.41310 0.00006 -0.79507 -0.76854 0.67819 0.18827 -0.00077 0.10765 -0.36474 0.47572 -0.27420 -0.06245 -0.29665 0.15823 0.33209 -0.18702 -0.11695 -0.04473 0.02263 0.00000 0.00976 0.00175 -0.06512 -0.02659 0.02514 0.03656 0.02122 -0.05431 0.01883 -0.00578 -0.00732 -0.00861 -0.00235 0.00187 -0.01338 1 Cl 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S 0.74386 1.22398 0.97505 1.00982 1.09911 0.92218 1.77946 1.80426 1.80303 0.22907 0.22657 0.22747 0.62830 0.95000 0.92515 0.49537 0.92033 0.95750 1.13101 0.86127 1.03108 0.91709 1.34529 1.16284 1.40222 0.44107 0.35910 0.49283 1.13100 0.86130 1.02801 0.92129 1.32681 1.17417 1.41003 0.44890 0.37541 0.50072 1.13101 0.86127 1.03116 0.91536 1.34729 1.16231 1.40136 0.44293 0.35935 0.49406 1.13101 0.86127 1.03110 0.91581 1.35099 1.15983 1.40032 0.44445 0.35740 0.49406 1.13231 0.85941 0.95211 0.90084 0.99857 1.13900 1.31521 0.25519 0.31858 0.51190 1.17431 0.81415 0.76665 0.29463 0.78297 0.93686 0.85932 -0.00315 0.10744 0.21856 1.17432 0.81409 0.76665 0.30407 0.87920 0.75518 0.90770 0.04033 0.03419 0.20320 1.17431 0.81411 0.76272 0.31052 0.87903 0.74067 0.92827 0.00339 0.04299 0.22164 1.17436 0.81405 0.76860 0.27646 0.87846 0.76295 0.88923 -0.10872 -0.02875 0.18487 1.17437 0.81405 0.76988 0.28005 0.88330 0.75758 0.88587 -0.12292 -0.01658 0.18966 1.17428 0.81414 0.72708 0.70934 0.78902 0.91844 0.89527 -0.02188 0.25129 0.28056 0.47241 0.13755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F F F F O C C C C C C H 0.079490 -0.143791 -0.177645 -0.146092 -0.146242 -0.383121 0.048263 0.121065 0.122354 0.388489 0.384734 -0.537541 0.390037 0.00000 -5.46565701e-01 -6.34853713e-01 -1.85468701e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3892 -1.6136 0.0000 2.1293 -70.4758 -82.0003 -70.7476 6.1814 0.0001 -0.0001 3.9321 -7.5924 3.6603 6.1814 0.0001 -0.0001 -75.8964 2.0471 -0.0010 -25.7227 -20.6163 -0.0008 -21.5804 0.5436 -0.0006 0.0004 -1430.5650 -1037.5450 -64.9209 69.1853 0.0138 -1.7025 0.0022 0.0149 0.0017 -430.3681 -271.1477 -166.1254 -0.0006 0.0053 -1.1115 0 -1163.0339505 3.506E-9 3.677E-4 2.9234371,-5.6447814,2.7213443,4.5957395,0.0001087,-0.0000378 C01 [X(C6H1Cl1F4O1)] -0.5465657 -0.6348537 -0.0000185 @ -0.000599287 -0.000009519 0.000000250 0.000032349 -0.000124451 -0.000000143 -0.000294452 -0.000534587 -0.000000262 -0.000156037 0.000304974 -0.000000449 -0.000136163 -0.000131812 -0.000000451 0.000784031 -0.000293802 -0.000000657 -0.001309641 0.000293754 0.000000610 0.000115792 0.000000744 -0.000000407 0.000591729 0.000750886 0.000000373 0.000149487 -0.000644735 0.000000444 -0.000015641 0.000150865 0.000001239 0.000635142 0.000058102 -0.000000864 0.000202689 0.000179581 0.000000318 199.51021279999992 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000145734 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6HClF4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.51021279999992 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5035.inp" -scrdir="/scratch/" chk=000145734-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 000145734 1 2 3 4 5 6 7 8 9 10 11 12 13 35 19 19 19 19 16 12 12 12 12 12 12 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 1 1 1 1 0 0 0 0 0 0 0 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| 0.001329 0.000369 0.004516 0.001291 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.508403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.0365546151 130 304 130 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 199.51021279999992 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; 0.000000 5.204629 0.000000 5.226400 4.827831 0.000000 3.050587 5.590449 2.801915 0.000000 3.039845 2.764762 5.576567 4.852900 0.000000 6.036072 2.778348 2.815669 4.872751 4.821604 0.000000 4.650055 2.423778 2.404349 3.718651 3.706716 1.386490 0.000000 4.108719 1.387895 3.688217 4.202579 2.407286 2.414494 1.413771 0.000000 4.093672 3.694160 1.403060 2.410418 4.173876 2.462344 1.412966 2.418971 0.000000 2.788319 4.201530 2.440146 1.389117 3.696695 3.745078 2.463193 2.813740 1.403722 0.000000 2.790336 2.418548 4.188254 3.702111 1.388613 3.706936 2.450486 1.408797 2.785397 2.422611 0.000000 1.790414 3.717914 3.725817 2.429987 2.423927 4.245771 2.859651 2.458165 2.437909 1.409304 1.411187 0.000000 6.476687 3.763060 2.344248 4.836689 5.638224 0.992525 1.972035 3.251733 2.526649 3.923621 4.420898 4.708056 0.000000 C6HClF4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 199.51021279999992 AuxInfo=1/0/N:12,10,11,9,8,7,1,4,5,3,2,6/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClFFFFOC3C3C3C3C3C3H/rB:;;;;;s6;s2s7;s3s7;s4s9;s5s8;s1s10s11;s6;/rC:;;;;;;;;;;;;; 0.9789817 0.7225492 0.4157212 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16185 LenC2= 2769 LenP2D= 9793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.56D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1162.95693908480 -1162.93105621324 0.025882871558 -1163.01850174411 -0.087445530868 -1163.02254352261 -0.004041778508 -1163.03310414680 -0.010560624187 -1163.03393207341 -0.000827926611 -1163.03402413928 -0.000092065869 -1163.03402870736 -0.000004568077 -1163.03394193652 0.000086770842 -1163.03394197330 -0.000000036786 -1163.03394201662 -0.000000043314 -1163.03394216233 -0.000000145712 -1163.03394216926 -0.000000006934 -1163.03394216945 -0.000000000184 -1163.03394216949 -0.000000000046 -1163.03394216949 -0.000000000001 -1163.03394217 16 1.158807029192e+03 -4.351171083374e+03 1.230293557397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451894. IVT= 71044 IEndB= 71044 NGot= 402653184 MDV= 366325271 LenX= 366325271 LenY= 366307930 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= 8515 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37385112. 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= 8515 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= 9.45D-15 2.38D-09 XBig12= 2.68D+02 1.13D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.45D-15 2.38D-09 XBig12= 5.70D+01 1.65D+00. 39 vectors produced by pass 2 Test12= 9.45D-15 2.38D-09 XBig12= 6.33D-01 2.21D-01. 39 vectors produced by pass 3 Test12= 9.45D-15 2.38D-09 XBig12= 2.27D-03 7.72D-03. 38 vectors produced by pass 4 Test12= 9.45D-15 2.38D-09 XBig12= 8.19D-07 1.29D-04. 14 vectors produced by pass 5 Test12= 9.45D-15 2.38D-09 XBig12= 1.73D-10 2.34D-06. 2 vectors produced by pass 6 Test12= 9.45D-15 2.38D-09 XBig12= 5.02D-14 5.90D-08. 1 vectors produced by pass 7 Test12= 9.45D-15 2.38D-09 XBig12= 3.03D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 211 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.388 0.621 86.938 -0.002 0.000 30.659 238.486 -2.368 190.143 -0.004 0.000 42.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.900S 2017-07-21T13:35:26.000+02:00 -100.74601 -24.33404 -24.32389 -24.32051 -24.31681 -18.84601 -10.05037 -10.04764 -10.04458 -10.04150 -10.03584 -10.01710 -9.22443 -7.05141 -7.03596 -7.03536 -1.16657 -1.15842 -1.15376 -1.14549 -1.02790 -0.86709 -0.81682 -0.74126 -0.72625 -0.63125 -0.62013 -0.57088 -0.54701 -0.52509 -0.50939 -0.50314 -0.47511 -0.47332 -0.44187 -0.44063 -0.42538 -0.40956 -0.39140 -0.37931 -0.37727 -0.37037 -0.36167 -0.35381 -0.35224 -0.30487 -0.30092 -0.25838 -0.24193 -0.09475 -0.08252 -0.08194 -0.02563 -0.00674 0.03154 0.04764 0.05756 0.10379 0.13579 0.20161 0.20691 0.21315 0.21360 0.21941 0.28911 0.29538 0.31352 0.31952 0.32509 0.33173 0.33938 0.34278 0.35876 0.36510 0.36925 0.37033 0.42910 0.46476 0.48584 0.49252 0.49363 0.50604 0.51304 0.60634 0.62941 0.64820 0.66802 0.66826 0.76904 0.79367 0.81918 0.82605 0.83943 0.84951 0.86088 0.90970 0.91454 0.92224 0.96252 0.97327 1.00867 1.00885 1.01572 1.03012 1.05267 1.07370 1.12852 1.15152 1.30147 1.66250 1.82352 1.88814 1.90541 1.97890 5.84064 5.86880 5.87548 8.76714 22.11392 22.44151 22.45525 22.54748 22.55625 22.69069 41.46620 52.90739 52.93798 52.94882 52.98114 217.66834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F F F F O C C C C C C H 0.079490 -0.143800 -0.177643 -0.146093 -0.146243 -0.383129 0.048301 0.121138 0.122285 0.388532 0.384681 -0.537553 0.390033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F O C C C C C C 0.079490 -0.143800 -0.177643 -0.146093 -0.146243 0.006904 0.048301 0.121138 0.122285 0.388532 0.384681 -0.537553 0.00000 -5.63615876e-01 -6.19762695e-01 -1.83644418e-05 1.17387961e+02 6.20887553e-01 8.69382675e+01 -1.76409168e-03 -1.20035067e-04 3.06593572e+01 -9.0827 -0.0026 -0.0022 0.0009 4.8553 8.5939 99.9285 123.0092 159.1935 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 99.9273 123.0087 159.1911 187.1789 195.3592 255.6280 262.4069 284.6569 288.4026 328.2352 360.0992 377.9181 406.3943 424.9538 481.4214 558.4644 608.1251 625.1169 710.0130 745.4233 814.8808 892.7543 1035.3235 1063.6514 1194.4359 1227.2546 1371.2845 1386.7583 1451.1703 1475.4854 1605.2434 1624.2221 3548.9266 15.3620 18.4894 15.6950 23.8980 11.8324 13.9774 9.9563 14.3117 14.3323 12.1134 6.9293 16.1695 1.1870 15.3185 17.5702 14.0781 10.1052 12.0489 8.9369 11.4965 13.9009 7.7981 10.8844 10.6666 2.6315 2.8024 10.4961 9.5323 11.9318 7.5524 9.3015 11.0261 1.0661 0.0904 0.1648 0.2343 0.4933 0.2661 0.5381 0.4039 0.6833 0.7024 0.7689 0.5294 1.3606 0.1155 1.6299 2.3993 2.5869 2.2018 2.7741 2.6544 3.7638 5.4385 3.6618 6.8740 7.1101 2.2120 2.4869 11.6287 10.8006 14.8045 9.6873 14.1217 17.1382 7.9113 0.5300 0.0118 0.1364 0.0418 0.4165 2.4591 5.5332 4.2917 0.1268 0.5403 11.6043 0.7754 159.1911 0.4780 1.4724 0.1035 5.2903 1.5886 10.3938 1.2270 119.6909 134.7585 78.0644 3.9401 111.4765 85.9728 15.5938 35.0377 217.8858 158.4846 1.4903 17.0078 111.4698 17 9 9 9 9 8 6 6 6 6 6 6 1 0.00 0.00 0.39 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.37 0.00 0.00 -0.34 0.00 0.00 0.48 0.00 0.00 0.13 0.00 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