Gaussian 09 GINC-KIMIK2033 CBGUSER 000010946 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.94699999999995 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23694.inp" -scrdir="/scratch/" chk=000010946.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010946 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 6 6 6 7 7 7 6 7 8 9 8 9 8 10 11 9 12 13 1.7716 1.7719 1.3705 1.3705 1.2229 1.2227 1.5065 1.0929 1.0928 1.5066 1.0928 1.0928 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 8 1 1 1 8 8 10 2 2 2 9 9 12 3 3 4 3 3 5 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 8 10 11 10 11 11 9 12 13 12 13 13 4 6 6 5 7 7 117.8493 110.2403 107.9796 108.0653 109.8768 109.8625 110.7795 110.2315 107.9708 108.0783 109.8878 109.8527 110.7829 126.8153 107.7366 125.4477 126.8201 107.7327 125.447 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 9 9 8 8 1 1 10 10 11 11 2 2 12 12 13 13 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 8 8 8 8 8 8 9 9 9 9 9 9 4 6 5 7 3 4 3 4 3 4 3 5 3 5 3 5 0.0048 -179.7693 -0.0003 179.8287 -179.1094 1.1125 -60.2184 120.0035 61.903 -117.875 -178.8068 1.0251 -59.9253 119.9066 62.2012 -117.9669 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 57 100 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= 2485 NPrTT= 12134 LenC2= 2212 LenP2D= 7542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.41D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00674 0.00680 0.01030 0.02030 0.02081 0.04297 0.07166 0.07207 0.07339 0.07670 0.14742 0.16000 0.16009 0.16434 0.16958 0.21057 0.22450 0.23515 0.25000 0.25001 0.26613 0.28474 0.29556 0.31701 0.33426 0.34486 0.34493 0.34510 0.34717 0.46471 0.50882 0.92792 0.94138 RFO step: Lambda=-7.69242733D-07. 1 2 3 0.00289095 0.00000804 0.00000000 0.00000767 0.00000561 0.00000561 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.50294 3.50294 2.74275 2.74280 2.31861 2.31862 2.87900 2.07952 2.07975 2.87904 2.07952 2.07975 2.16870 1.95541 1.88280 1.88225 1.91766 1.91698 1.90774 1.95542 1.88280 1.88224 1.91775 1.91690 1.90774 2.19611 1.82456 2.26252 2.19603 1.82461 2.26255 0.00574 -3.13373 0.00682 -3.13557 -3.13428 0.00955 -1.04167 2.10216 1.05746 -2.08190 -3.13226 0.00849 -1.03960 2.10115 1.05954 -2.08289 0.00002 0.00002 0.00026 0.00025 0.00006 0.00005 0.00013 0.00007 0.00005 0.00012 0.00006 0.00005 -0.00022 0.00003 0.00002 0.00005 -0.00001 -0.00006 -0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00002 -0.00003 -0.00006 -0.00002 0.00008 -0.00004 -0.00004 0.00008 0.00008 -0.00001 0.00002 0.00006 0.00004 -0.00005 0.00008 -0.00001 0.00001 -0.00009 -0.00002 0.00002 0.00001 0.00005 -0.00007 -0.00003 0.00074 0.00073 0.00062 0.00062 -0.00008 -0.00008 -0.00020 0.00001 0.00002 -0.00021 0.00001 0.00002 -0.00066 -0.00020 -0.00013 -0.00015 0.00021 0.00018 0.00009 -0.00020 -0.00012 -0.00015 0.00017 0.00021 0.00008 -0.00037 -0.00037 0.00074 -0.00038 -0.00040 0.00072 0.00009 -0.00042 -0.00070 0.00050 0.00033 -0.00021 0.00017 -0.00037 0.00052 -0.00002 -0.00065 0.00062 -0.00082 0.00045 -0.00047 0.00080 -0.00059 -0.00059 0.00035 0.00034 0.00004 0.00002 0.00045 0.00012 0.00006 0.00041 0.00011 0.00007 -0.00052 0.00036 0.00031 0.00046 -0.00028 -0.00047 -0.00037 0.00035 0.00035 0.00045 -0.00042 -0.00036 -0.00037 0.00031 0.00014 -0.00043 0.00035 0.00009 -0.00045 0.00501 -0.00165 0.00246 0.00146 0.00285 -0.00416 0.00329 -0.00372 0.00236 -0.00466 -0.00044 -0.00150 -0.00006 -0.00111 -0.00100 -0.00205 0.00015 0.00015 0.00097 0.00096 -0.00004 -0.00005 0.00024 0.00013 0.00008 0.00020 0.00012 0.00009 -0.00118 0.00016 0.00018 0.00032 -0.00007 -0.00030 -0.00029 0.00015 0.00022 0.00030 -0.00024 -0.00014 -0.00028 -0.00007 -0.00025 0.00030 -0.00001 -0.00028 0.00029 0.00511 -0.00207 0.00176 0.00196 0.00318 -0.00438 0.00346 -0.00409 0.00288 -0.00468 -0.00109 -0.00088 -0.00088 -0.00066 -0.00147 -0.00126 3.50308 3.50308 2.74372 2.74375 2.31856 2.31857 2.87924 2.07965 2.07983 2.87924 2.07964 2.07984 2.16752 1.95558 1.88298 1.88256 1.91759 1.91668 1.90745 1.95557 1.88302 1.88254 1.91750 1.91676 1.90745 2.19604 1.82431 2.26282 2.19602 1.82433 2.26284 0.01084 -3.13580 0.00857 -3.13361 -3.13110 0.00517 -1.03821 2.09807 1.06033 -2.08658 -3.13335 0.00762 -1.04048 2.10049 1.05807 -2.08415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000081 0.009564 0.002891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467890e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 5 6 6 6 7 7 7 6 7 8 9 8 9 8 10 11 9 12 13 1.8537 1.8537 1.4514 1.4514 1.227 1.227 1.5235 1.1004 1.1006 1.5235 1.1004 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 8 1 1 1 8 8 10 2 2 2 9 9 12 3 3 4 3 3 5 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 8 10 11 10 11 11 9 12 13 12 13 13 4 6 6 5 7 7 124.2574 112.037 107.8764 107.8448 109.8738 109.8347 109.3052 112.0371 107.8762 107.8442 109.8787 109.8305 109.3052 125.8276 104.5395 129.6328 125.8232 104.5425 129.6344 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 8 8 1 1 10 10 11 11 2 2 12 12 13 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 8 8 9 9 8 8 8 8 8 8 9 9 9 9 9 4 6 5 7 3 4 3 4 3 4 3 5 3 5 3 0.3286 -179.5497 0.3907 -179.6551 -179.5808 0.5473 -59.6833 120.4447 60.5879 -119.284 -179.4652 0.4867 -59.5647 120.3872 60.7071 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 7.726830 0.000000 3.904120 3.904195 0.000000 2.906137 5.336179 2.320026 0.000000 5.336238 2.905989 2.319896 2.592330 0.000000 1.771629 6.228787 2.325054 2.429446 4.226743 0.000000 6.228789 1.771889 2.325021 4.226810 2.429311 4.615061 0.000000 2.693515 5.039305 1.370500 1.222934 2.753380 1.506527 3.619961 0.000000 5.039288 2.693625 1.370489 2.753400 1.222743 3.619963 1.506568 2.347627 0.000000 2.351233 6.359824 2.587921 3.125252 4.631056 1.092858 4.688875 2.140917 3.893745 0.000000 2.352343 6.359929 2.600974 3.114350 4.631216 1.092771 4.702651 2.140671 3.901715 1.798848 0.000000 6.352342 2.351313 2.585724 4.627476 3.124726 4.682892 1.092810 3.890129 2.141056 4.838608 4.513154 0.000000 6.367522 2.352776 2.603173 4.635033 3.114587 4.708773 1.092804 3.905397 2.140608 4.525452 4.889315 1.798874 0.000000 5.4211329 0.3941067 0.3691562 -10.07508 -10.07507 -9.98611 -9.98610 -9.19263 -9.19261 -7.01897 -7.01896 -7.00390 -7.00389 -7.00389 -7.00388 -1.10995 -1.01896 -0.99499 -0.82729 -0.82368 -0.74027 -0.67098 -0.60771 -0.50844 -0.50373 -0.48334 -0.47673 -0.46886 -0.42336 -0.41649 -0.40765 -0.39546 -0.37873 -0.36993 -0.32612 -0.29169 -0.27676 -0.27512 -0.27458 -0.27323 -0.24268 -0.10816 -0.05943 -0.02756 -0.00946 0.06477 0.06644 0.10724 0.12145 0.13170 0.14442 0.15489 0.15959 0.21444 0.21611 0.23028 0.25043 0.25913 0.27037 0.27973 0.31796 0.33110 0.36330 0.38902 0.46987 0.47298 0.48844 0.51523 0.57174 0.59040 0.59124 0.60943 0.63483 0.66422 0.67105 0.69523 0.69829 0.74789 0.77579 0.77601 0.78645 0.82597 0.85139 0.85434 0.91665 0.98393 1.00287 1.04652 1.06214 1.09008 1.15437 1.25844 1.53387 1.63069 1.64190 5.87713 5.88258 5.88861 5.89121 5.89483 5.90204 8.63479 8.69104 22.33117 22.34490 22.54547 22.55911 41.42892 41.47980 41.49127 217.51329 217.57588 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 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 -100.71233 -100.71232 -18.87317 -18.80329 -18.80328 -10.07508 -10.07507 -9.98611 -9.98610 -9.19263 -9.19261 -7.01897 -7.01896 -7.00390 -7.00389 -7.00389 -7.00388 -1.10995 -1.01896 -0.99499 -0.82729 -0.82368 -0.74027 -0.67098 -0.60771 -0.50844 -0.50373 -0.48334 -0.47673 -0.46886 -0.42336 -0.41649 -0.40765 -0.39546 -0.37873 -0.36993 -0.32612 -0.29169 -0.27676 -0.27512 -0.27458 -0.27323 -0.24268 -0.10816 -0.05943 -0.02756 -0.00946 0.06477 0.06644 0.10724 0.12145 0.13170 0.14442 0.15489 0.15959 0.21444 0.21611 0.23028 0.25043 0.25913 0.27037 0.27973 0.31796 0.33110 0.36330 0.38902 0.46987 0.47298 0.48844 0.51523 0.57174 0.59040 0.59124 0.60943 0.63483 0.66422 0.67105 0.69523 0.69829 0.74789 0.77579 0.77601 0.78645 0.82597 0.85139 0.85434 0.91665 0.98393 1.00287 1.04652 1.06214 1.09008 1.15437 1.25844 1.53387 1.63069 1.64190 5.87713 5.88258 5.88861 5.89121 5.89483 5.90204 8.63479 8.69104 22.33117 22.34490 22.54547 22.55911 41.42892 41.47980 41.49127 217.51329 217.57588 0.39716 0.00432 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10763 -0.04547 -0.00152 0.00004 -0.00004 -0.00007 0.00001 0.00000 0.00037 -0.00107 0.00078 0.01805 0.01907 -0.01329 0.01601 0.01245 0.00343 -0.00009 -0.00029 -0.00166 -0.00012 -0.00005 -0.00244 0.00723 0.00604 0.00036 -0.00004 0.00001 0.00059 0.00049 -0.00037 -0.00003 -0.00001 -0.00072 -0.00008 -0.00009 -0.00732 -0.00800 0.00262 0.00347 -0.00167 -0.00007 0.00019 -0.00199 0.00013 0.00000 0.00062 -0.00006 -0.00068 0.00000 -0.00072 0.00013 0.00213 -0.00591 0.00383 -0.00018 0.00009 -0.00402 -0.00961 -0.01220 0.00065 -0.00289 -0.00046 -0.00991 -0.00802 0.00012 -0.00249 0.00020 0.00044 -0.00111 0.00171 0.00068 0.00100 -0.00014 -0.00183 0.01340 0.00471 0.01411 -0.01109 -0.00335 0.00038 0.00103 0.01130 0.00393 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0.04250 0.04192 0.12553 -0.11064 -0.02433 0.14605 -0.24183 -0.08839 0.05407 0.75749 -0.91906 -0.69740 0.11066 0.80824 0.38295 1.01055 1.13056 -0.05068 -0.61451 0.37148 -0.86976 -0.39489 -0.87194 0.13282 0.34255 0.13268 -0.10187 0.85095 -0.34967 0.38968 -0.07507 -0.36922 0.13719 -0.11506 -0.05447 -0.20761 -0.23727 -0.18821 -0.26530 0.38520 -0.11573 -0.00480 0.41662 -0.28825 -0.16895 -0.40365 -0.98000 1.04206 0.53655 -0.79013 -0.24514 1.68805 1.56031 -1.13840 0.53470 -0.31363 0.09874 0.21337 0.19322 0.12188 0.15477 0.04797 0.00315 0.04588 -0.04323 -0.04667 0.00844 0.06405 -0.10950 -0.10257 0.09896 0.00906 -0.01364 0.01400 -0.00844 0.00094 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22404 0.97391 1.01188 1.08868 0.91472 1.78607 1.79852 1.80366 0.22859 0.22746 0.22730 0.71284 0.87223 0.93461 0.59930 0.84156 0.96340 0.74383 1.22404 0.97391 1.01188 1.08868 0.91474 1.78607 1.79852 1.80365 0.22859 0.22747 0.22730 0.71287 0.87219 0.93454 0.59953 0.84159 0.96334 1.13229 0.85932 0.95230 0.85328 1.01981 1.22781 1.23239 0.10139 0.38616 0.46472 1.13258 0.85905 0.98881 0.84273 1.33080 1.07393 0.96342 0.40257 0.18633 0.33743 1.13258 0.85905 0.98881 0.84263 1.33079 1.07408 0.96342 0.40250 0.18625 0.33737 1.17422 0.81410 0.72502 0.83313 0.78429 0.91369 0.99606 0.07104 0.16141 0.27329 1.17422 0.81410 0.72502 0.83316 0.78421 0.91365 0.99601 0.07111 0.16145 0.27324 1.17454 0.81404 0.81013 0.16430 0.84467 0.89147 0.74263 0.01654 0.05712 0.14374 1.17454 0.81404 0.81012 0.16423 0.84471 0.89152 0.74268 0.01650 0.05714 0.14370 0.50576 0.19933 0.50572 0.19884 0.50577 0.19933 0.50573 0.19885 0.0004 -5.4779 0.0129 5.4779 -76.2416 -67.5649 -61.5304 -0.0011 -0.1347 0.0006 -7.7960 0.8807 6.9152 -0.0011 -0.1347 0.0006 0.0112 2.2825 0.2923 -0.0002 -7.2527 0.2241 -0.0002 1.5572 0.0701 0.2287 -3107.5920 -278.6881 -70.7959 -0.0031 -1.4273 0.0047 -0.0072 -1.8999 -0.0322 -522.5664 -495.1548 -50.8499 -0.2191 -0.4003 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 8.096547 0.000000 4.053134 4.053191 0.000000 3.099676 5.756276 2.386787 0.000000 5.756193 3.099728 2.386769 2.905713 0.000000 1.853674 6.391491 2.353265 2.492217 4.431494 0.000000 6.391536 1.853674 2.353347 4.431606 2.492258 4.621206 0.000000 2.806488 5.352855 1.451400 1.226953 2.993577 1.523501 3.765587 0.000000 5.352835 2.806506 1.451425 2.993642 1.226961 3.765531 1.523521 2.566097 0.000000 2.428866 6.419973 2.587171 3.184109 4.778245 1.100436 4.618174 2.161453 3.982746 0.000000 2.428509 6.422640 2.594324 3.178323 4.771693 1.100558 4.629431 2.161046 3.984640 1.795261 0.000000 6.417436 2.428861 2.586326 4.776970 3.183936 4.616134 1.100433 3.981522 2.161531 4.700157 4.362389 0.000000 6.425348 2.428500 2.595364 4.773233 3.178575 4.631550 1.100558 3.986034 2.161010 4.366549 4.738104 1.795260 0.000000 4.7050708 0.3600112 0.3358689 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= 108 108 108 108 108 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F 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= 2485 NPrTT= 12134 LenC2= 2190 LenP2D= 7400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.27D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 108 108 108 108 108 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1299.74137505744 -1299.42135941288 0.320015644562 -1299.75231615842 -0.330956745545 -1299.96364415878 -0.211328000360 -1299.96689522720 -0.003251068420 -1299.96871917364 -0.001823946438 -1299.96889219705 -0.000173023405 -1299.96889344045 -0.000001243400 -1299.96919375360 -0.000300313154 -1299.96919355824 0.000000195360 -1299.96919362933 -0.000000071089 -1299.96919392429 -0.000000294965 -1299.96919394409 -0.000000019791 -1299.96919394431 -0.000000000226 -1299.96919394434 -0.000000000028 -1299.96919394436 -0.000000000017 -1299.96919394 16 1.296599034876e+03 -4.230545055369e+03 1.057767380659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 939524096 MDV= 917977875 LenX= 917977875 LenY= 917964438 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58834064e-04 -2.15516590e+00 5.07515552e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 8 8 8 6 6 6 6 1 1 1 1 0.034538714 0.013843514 0.000173158 -0.034425252 0.013772091 -0.000404219 0.000033826 -0.027627101 0.000296739 0.001929357 0.017104735 0.000117284 -0.001942957 0.017383038 0.000175883 -0.012495439 -0.011203201 0.000325361 0.012422921 -0.011140007 0.000101077 0.042019813 0.006763009 -0.000622178 -0.042046208 0.006503252 -0.000191486 -0.003028968 -0.006401811 0.002094553 -0.002947185 -0.006300059 -0.002439899 0.003081236 -0.006386818 -0.002083371 0.002860142 -0.006310643 0.002457096 0.042046208 0.014784690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.98737248355 -1299.98758624855 -0.000213764998 -1299.98743545277 0.000150795784 -1299.98763906728 -0.000203614515 -1299.98764787399 -0.000008806711 -1299.98769711358 -0.000049239590 -1299.98769720019 -0.000000086606 -1299.98769711029 0.000000089897 -1299.98769721470 -0.000000104411 -1299.98769722651 -0.000000011803 -1299.98769722666 -0.000000000153 -1299.98769722665 0.000000000009 -1299.98769722667 -0.000000000019 -1299.98769723 13 1.295817884515e+03 -4.184374103168e+03 1.035217905091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 939524096 MDV= 917977875 LenX= 917977875 LenY= 917964438 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.716592 -100.716586 -18.855741 -18.814656 -18.814651 -10.082120 -10.082114 -9.998575 -9.998566 -9.195112 -9.195099 -7.021828 -7.021822 -7.006666 -7.006660 -7.006526 -7.006521 -1.063493 -1.022692 -0.977493 -0.809667 -0.804917 -0.723515 -0.675559 -0.595909 -0.507367 -0.483744 -0.482736 -0.462853 -0.459679 -0.423300 -0.407759 -0.403694 -0.390603 -0.376572 -0.374441 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0.80703 0.88810 0.71919 0.02656 0.04195 0.14776 0.50171 0.20056 0.50163 0.20051 0.50170 0.20055 0.50164 0.20051 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O C C C C H H H H 0.005314 0.005323 -0.319604 -0.116274 -0.116275 -0.682896 -0.682890 0.358059 0.358059 0.297733 0.297857 0.297750 0.297845 0.00000 -1.57921450e-04 -2.05136147e+00 1.59426468e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -5.2140 0.0041 5.2140 -78.1749 -67.7521 -61.9214 0.0002 -0.1196 -0.0024 -8.8921 1.5307 7.3614 0.0002 -0.1196 -0.0024 -0.0025 7.7874 0.0531 -0.0005 -1.6503 0.0538 0.0000 4.6852 0.0100 0.0638 -3382.5124 -311.8242 -71.1636 -0.0149 0.0709 -0.0158 -0.0599 -0.4432 -0.0591 -586.0113 -541.7203 -55.7571 -0.0889 -0.1137 -0.0052 0 -1299.9876972 5.836E-9 1.147E-4 -6.6110653,1.1380384,5.4730269,0.0001413,-0.0889135,-0.0017692 C01 [X(C4H4Cl2O3)] -0.0001579 -2.0513615 0.0015943 @ 0.000013978 0.000007383 0.000002609 -0.000013365 0.000008771 0.000003136 -0.000013659 -0.000376443 0.000089791 -0.000048791 0.000068212 0.000126189 0.000041585 0.000055545 0.000009477 0.000200352 0.000013405 0.000056400 -0.000190699 0.000022050 0.000067117 0.000158358 0.000216509 -0.000250066 -0.000151001 0.000222974 -0.000102137 -0.000046803 -0.000069837 0.000025403 -0.000075790 -0.000049593 -0.000011798 0.000063314 -0.000050363 -0.000027545 0.000062521 -0.000068614 0.000011424 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000010946 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H4Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.94699999999995 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9937.inp" -scrdir="/scratch/" chk=000010946-Freq.chk nprocshared=12 mem=21GB #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 000010946 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 16 16 16 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000376 0.000115 0.051488 0.013432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.738743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.3506052856 114 256 114 43 43 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 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 8.096547 0.000000 4.053134 4.053191 0.000000 3.099677 5.756276 2.386787 0.000000 5.756193 3.099728 2.386769 2.905713 0.000000 1.853675 6.391491 2.353265 2.492217 4.431494 0.000000 6.391536 1.853673 2.353347 4.431606 2.492258 4.621206 0.000000 2.806489 5.352855 1.451401 1.226953 2.993577 1.523502 3.765587 0.000000 5.352835 2.806506 1.451425 2.993642 1.226961 3.765531 1.523521 2.566097 0.000000 2.428867 6.419973 2.587171 3.184109 4.778245 1.100436 4.618174 2.161454 3.982746 0.000000 2.428509 6.422641 2.594325 3.178323 4.771694 1.100558 4.629432 2.161047 3.984641 1.795261 0.000000 6.417436 2.428861 2.586326 4.776969 3.183935 4.616134 1.100433 3.981521 2.161530 4.700157 4.362390 0.000000 6.425348 2.428501 2.595363 4.773232 3.178574 4.631549 1.100558 3.986034 2.161010 4.366549 4.738104 1.795260 0.000000 C4H4Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,7.1,8.1/rA:13ClClOO1O1CCC3C3HHHH/rB:;;;;s1;s2;s3s4s6;s3s5s7;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 4.7050712 0.3600112 0.3358689 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= 2485 NPrTT= 12134 LenC2= 2190 LenP2D= 7400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.27D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 108 108 108 108 108 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1299.77153105783 -1299.42442848392 0.347102573912 -1299.75896140273 -0.334532918816 -1299.97304951795 -0.214088115222 -1299.97968572043 -0.006636202478 -1299.98730863692 -0.007622916487 -1299.98764417792 -0.000335540997 -1299.98764784594 -0.000003668026 -1299.98769711218 -0.000049266237 -1299.98769709806 0.000000014122 -1299.98769679293 0.000000305123 -1299.98769722047 -0.000000427541 -1299.98769722824 -0.000000007770 -1299.98769722850 -0.000000000252 -1299.98769722854 -0.000000000040 -1299.98769722854 -0.000000000003 -1299.98769723 16 1.295817884615e+03 -4.184374080514e+03 1.035217893385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22483286. IVT= 59800 IEndB= 59800 NGot= 2818572288 MDV= 2797025199 LenX= 2797025199 LenY= 2797011762 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= 6555 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= 2818572040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22451429. 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= 6555 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= 7.27D-15 2.38D-09 XBig12= 1.30D+02 5.83D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.27D-15 2.38D-09 XBig12= 9.53D+01 2.57D+00. 39 vectors produced by pass 2 Test12= 7.27D-15 2.38D-09 XBig12= 3.78D-01 9.98D-02. 39 vectors produced by pass 3 Test12= 7.27D-15 2.38D-09 XBig12= 6.93D-04 5.00D-03. 34 vectors produced by pass 4 Test12= 7.27D-15 2.38D-09 XBig12= 2.14D-07 1.03D-04. 7 vectors produced by pass 5 Test12= 7.27D-15 2.38D-09 XBig12= 2.00D-11 7.62D-07. 2 vectors produced by pass 6 Test12= 7.27D-15 2.38D-09 XBig12= 8.12D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 199 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.482 0.001 62.727 0.129 -0.023 36.205 163.209 0.002 136.874 0.401 -0.095 53.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.500S 2017-04-16T23:11:08.000+02:00 -100.71659 -100.71659 -18.85574 -18.81466 -18.81465 -10.08212 -10.08211 -9.99858 -9.99857 -9.19511 -9.19510 -7.02183 -7.02182 -7.00667 -7.00666 -7.00653 -7.00652 -1.06349 -1.02269 -0.97749 -0.80967 -0.80492 -0.72351 -0.67556 -0.59591 -0.50737 -0.48374 -0.48274 -0.46285 -0.45968 -0.42330 -0.40776 -0.40369 -0.39060 -0.37657 -0.37444 -0.32008 -0.28787 -0.28105 -0.28062 -0.27742 -0.27622 -0.26011 -0.11352 -0.07144 -0.06619 -0.04272 0.05387 0.06107 0.07918 0.10895 0.11895 0.13184 0.14727 0.14935 0.18414 0.21704 0.23059 0.24386 0.24785 0.26815 0.27249 0.30851 0.30929 0.33750 0.37848 0.45545 0.46333 0.48329 0.50420 0.57263 0.58446 0.60111 0.60154 0.61875 0.66761 0.67062 0.68513 0.68779 0.74099 0.75432 0.76573 0.79277 0.84007 0.84495 0.85279 0.90695 0.93818 0.99186 1.02606 1.05140 1.08313 1.14253 1.26073 1.54904 1.60560 1.60854 5.87186 5.87654 5.88429 5.88435 5.88742 5.89808 8.61246 8.65735 22.31591 22.32086 22.52482 22.54364 41.43134 41.46800 41.47377 217.48382 217.53262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O O C C C C H H H H 0.005314 0.005323 -0.319604 -0.116273 -0.116276 -0.682896 -0.682891 0.358059 0.358059 0.297733 0.297857 0.297750 0.297845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O O C C C C 0.005314 0.005323 -0.319604 -0.116273 -0.116276 -0.087306 -0.087295 0.358059 0.358059 0.00000 -1.80053392e-04 -2.05135915e+00 2.43787748e-03 1.12482404e+02 6.70292250e-04 6.27269204e+01 1.28633060e-01 -2.30265781e-02 3.62048395e+01 -41.6157 -15.1849 -7.9431 -3.5938 -0.0026 -0.0025 -0.0020 29.3233 46.5939 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 -41.6067 29.2340 46.5909 80.0763 106.2960 191.9446 218.2750 260.4106 327.6811 493.5987 534.1404 543.1214 664.5699 737.0566 745.1974 791.4323 876.1988 908.6413 911.8719 968.3473 1059.5678 1152.5493 1152.7485 1272.1577 1277.1696 1414.5991 1417.0038 1696.3734 1762.4106 3057.2758 3058.0063 3132.1400 3132.3238 4.8825 6.7416 3.9316 14.1394 4.9459 11.6211 15.7782 13.6704 12.1160 2.7397 2.8949 13.2680 8.8207 6.9672 7.6091 9.5320 9.2891 1.8287 1.7955 5.0767 4.3380 1.1104 1.1140 1.2930 1.3581 1.0821 1.0831 11.5948 11.6995 1.0570 1.0572 1.1069 1.1070 0.0050 0.0034 0.0050 0.0534 0.0329 0.2523 0.4429 0.5462 0.7665 0.3933 0.4866 2.3060 2.2953 2.2300 2.4896 3.5177 4.2017 0.8896 0.8796 2.8047 2.8694 0.8690 0.8722 1.2329 1.3052 1.2759 1.2814 19.6588 21.4107 5.8207 5.8247 6.3982 6.3993 0.0012 6.8371 0.0019 0.4907 7.1168 1.5990 0.2856 0.9425 0.4104 0.0015 3.8157 18.1150 17.1084 21.8578 0.0417 5.9591 531.1289 19.4719 0.0014 768.3077 1.4953 0.1747 0.0012 9.0241 14.9054 5.8212 57.8648 60.7856 247.7065 20.0012 0.4617 0.0030 1.1604 17 17 8 8 8 6 6 6 6 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.31 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.07 -0.01 -0.22 -0.36 0.01 0.23 -0.36 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