Gaussian 09 GINC-KIMIK2063 CBGUSER 000074690 EM64L-G09RevD.01 6-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 84.0965 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10008.inp" -scrdir="/scratch/" chk=000074690.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 000074690 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 3 4 4 4 5 11 5 4 5 6 7 8 9 10 1.7617 1.3408 1.2236 1.5194 1.513 1.0956 1.0956 1.0951 1.0951 1.0944 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 5 4 4 4 5 5 6 3 3 3 8 8 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 96.8278 112.013 109.166 109.0886 108.8603 108.9074 108.7502 111.0474 111.0487 110.3762 107.8241 108.207 108.2252 121.2184 113.8617 124.9199 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 11 11 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 3 8 9 10 8 9 10 8 9 10 1 2 1 2 1 2 0.024 179.9809 -60.064 59.9041 179.9319 60.5773 -179.4547 -59.4269 179.2879 -60.744 59.2837 -179.1617 0.7934 60.0198 -120.0251 -58.4085 121.5466 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 53 100 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 11 11 11 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= 1081 NPrTT= 5172 LenC2= 1057 LenP2D= 3889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.68D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00595 0.00882 0.03697 0.04383 0.05261 0.05625 0.05696 0.08692 0.11332 0.13122 0.15989 0.16008 0.16303 0.16826 0.22051 0.24423 0.25181 0.26524 0.31076 0.32631 0.34081 0.34192 0.34231 0.34275 0.34417 0.85817 RFO step: Lambda=-2.21720863D-07. 1 2 0.00066087 0.00000054 0.00000143 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3.56175 2.61580 2.35067 2.90880 2.88048 2.09415 2.09383 2.08461 2.08469 2.08615 1.65490 1.97400 1.93921 1.94019 1.87874 1.88054 1.84511 1.93852 1.93869 1.92134 1.87593 1.89403 1.89382 2.13235 1.94954 2.20130 0.00335 -3.13746 -1.04014 1.04679 -3.13834 1.07506 -3.12120 -1.02315 3.12480 -1.07146 1.02659 -3.12913 0.01329 1.00503 -2.13574 -0.97756 2.16485 -0.00003 -0.00004 -0.00019 0.00016 0.00000 -0.00007 -0.00006 -0.00001 -0.00001 0.00002 0.00010 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00006 0.00004 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00008 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00003 -0.00062 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00018 0.00001 0.00006 0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00005 0.00016 -0.00021 -0.00009 -0.00028 0.00001 -0.00004 -0.00002 -0.00001 -0.00006 -0.00003 0.00003 -0.00002 0.00001 0.00014 -0.00007 0.00010 -0.00012 0.00017 -0.00004 0.00005 -0.00016 -0.00019 0.00045 0.00008 -0.00021 -0.00017 0.00002 0.00002 0.00011 0.00049 -0.00017 -0.00038 -0.00049 0.00016 0.00009 0.00089 0.00026 0.00028 -0.00007 -0.00003 -0.00023 -0.00022 0.00031 -0.00019 -0.00012 -0.00186 -0.00149 -0.00035 -0.00004 -0.00018 -0.00055 -0.00023 -0.00037 0.00001 0.00032 0.00018 -0.00006 0.00033 0.00042 0.00081 -0.00073 -0.00034 -0.00057 -0.00018 -0.00014 0.00045 0.00006 -0.00022 -0.00019 -0.00002 -0.00002 0.00006 0.00067 -0.00016 -0.00033 -0.00044 0.00011 0.00005 0.00086 0.00023 0.00026 -0.00003 -0.00005 -0.00022 -0.00021 0.00036 -0.00003 -0.00032 -0.00195 -0.00177 -0.00034 -0.00008 -0.00020 -0.00055 -0.00029 -0.00040 0.00004 0.00030 0.00018 0.00008 0.00026 0.00051 0.00070 -0.00056 -0.00038 3.56118 2.61563 2.35053 2.90925 2.88054 2.09393 2.09364 2.08459 2.08468 2.08622 1.65557 1.97384 1.93888 1.93975 1.87886 1.88058 1.84597 1.93875 1.93895 1.92131 1.87588 1.89381 1.89361 2.13270 1.94950 2.20098 0.00140 -3.13923 -1.04048 1.04671 -3.13854 1.07451 -3.12149 -1.02355 3.12483 -1.07116 1.02677 -3.12905 0.01354 1.00555 -2.13504 -0.97812 2.16447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000051 0.002937 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886131e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 3 3 3 3 4 4 4 5 11 5 4 5 6 7 8 9 10 1.8848 1.3842 1.2439 1.5393 1.5243 1.1082 1.108 1.1031 1.1032 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 4 4 4 5 5 6 3 3 3 8 8 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 11 5 6 7 6 7 7 8 9 10 9 10 10 2 3 3 94.8188 113.102 111.1086 111.1649 107.6441 107.7469 105.7171 111.069 111.0786 110.0849 107.4828 108.5199 108.508 122.1745 111.7004 126.1251 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 5 5 5 6 6 6 7 7 7 4 4 6 6 7 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 3 8 9 10 8 9 10 8 9 10 1 2 1 2 1 0.1918 -179.7633 -59.5956 59.9765 -179.8139 61.5964 -178.8316 -58.6219 179.0376 -61.3903 58.8193 -179.2859 0.7612 57.584 -122.3689 -56.0102 -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 84.0965 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; 0.000000 2.614461 0.000000 2.747564 2.430197 0.000000 4.114710 2.812301 1.519365 0.000000 1.761693 1.223631 1.512971 2.514114 0.000000 2.942196 3.116876 1.095574 2.145165 2.135655 0.000000 2.929204 3.125087 1.095645 2.144227 2.136311 1.781128 0.000000 4.439477 2.779020 2.168584 1.095079 2.780347 2.497962 3.064322 0.000000 4.429288 2.785722 2.168620 1.095105 2.779131 3.065017 2.497937 1.769919 0.000000 4.904612 3.894897 2.159657 1.094409 3.462179 2.480218 2.478158 1.773656 1.773881 0.000000 1.340828 2.571140 3.713201 4.850084 2.337314 4.026301 4.019337 5.002107 4.994284 5.785949 0.000000 8.8055062 2.4238475 1.9472323 -7.70843 -5.73105 -5.72489 -5.71855 -0.99219 -0.74765 -0.71079 -0.59725 -0.49183 -0.44130 -0.43612 -0.40001 -0.36031 -0.34475 -0.33881 -0.32440 -0.31431 -0.24291 -0.22275 -0.06123 -0.00064 0.05183 0.08847 0.11536 0.15947 0.16888 0.17437 0.18730 0.19167 0.20868 0.26665 0.27115 0.29460 0.32489 0.34685 0.37059 0.40142 0.43918 0.50684 0.53941 0.54669 0.58557 0.61341 0.67077 0.73311 0.73834 0.84635 0.86565 0.90276 0.93907 1.06533 1.09573 1.09709 1.10616 1.31849 1.60434 5.07682 5.11326 5.17095 7.33172 22.39596 22.55492 22.64577 41.50468 191.57385 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 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 -88.10239 -18.77252 -10.01324 -9.91894 -9.88923 -7.70843 -5.73105 -5.72489 -5.71855 -0.99219 -0.74765 -0.71079 -0.59725 -0.49183 -0.44130 -0.43612 -0.40001 -0.36031 -0.34475 -0.33881 -0.32440 -0.31431 -0.24291 -0.22275 -0.06123 -0.00064 0.05183 0.08847 0.11536 0.15947 0.16888 0.17437 0.18730 0.19167 0.20868 0.26665 0.27115 0.29460 0.32489 0.34685 0.37059 0.40142 0.43918 0.50684 0.53941 0.54669 0.58557 0.61341 0.67077 0.73311 0.73834 0.84635 0.86565 0.90276 0.93907 1.06533 1.09573 1.09709 1.10616 1.31849 1.60434 5.07682 5.11326 5.17095 7.33172 22.39596 22.55492 22.64577 41.50468 191.57385 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00023 -0.00187 0.00000 0.00312 0.02183 0.01846 0.00866 -0.00577 0.00328 -0.00010 -0.00683 -0.00002 0.00972 0.00967 -0.00555 -0.00006 -0.00001 0.00024 -0.00002 -0.00503 -0.01507 0.00017 -0.00016 0.00431 -0.00012 -0.00352 -0.00005 0.00017 -0.00236 0.00003 -0.00379 0.00004 -0.00415 0.00005 0.00001 0.01048 0.00752 -0.00378 0.00011 0.00153 -0.00471 -0.01399 -0.01058 -0.00237 0.01656 0.00012 0.00749 -0.00369 0.00464 0.00012 0.00244 -0.00642 0.00517 0.00135 0.00263 0.00000 0.00337 -0.00070 0.10873 -0.00094 -0.00012 0.00005 -0.00031 -1.52047 0.67074 0.00001 0.00002 0.00001 0.00001 -0.32333 -0.00067 -0.00535 0.00000 0.00923 0.06532 0.05530 0.02604 -0.01744 0.00991 -0.00030 -0.02062 -0.00006 0.02938 0.02915 -0.01680 -0.00018 -0.00002 0.00070 -0.00007 -0.01513 -0.04591 0.00007 -0.00059 0.01301 -0.00035 -0.01049 -0.00015 0.00049 -0.00724 0.00008 -0.01104 0.00013 -0.01186 0.00013 0.00021 0.03059 0.02208 -0.01070 0.00031 0.00441 -0.01438 -0.03979 -0.03018 -0.00680 0.04757 -0.00079 0.02139 -0.01072 0.01255 0.00036 0.00696 -0.01831 0.01481 0.00409 0.00799 -0.00001 0.01269 -0.00292 0.44330 -0.00287 -0.00043 0.00013 -0.00052 1.82497 0.01364 -0.00005 -0.00018 -0.00010 -0.00008 0.53989 0.00126 0.00949 0.00000 -0.01964 -0.14575 -0.12399 -0.05921 0.04058 -0.02295 0.00069 0.04780 0.00013 -0.06849 -0.06723 0.03935 0.00040 0.00006 -0.00131 0.00017 0.03468 0.11060 0.00403 0.00254 -0.03015 0.00084 0.02306 0.00033 -0.00089 0.01793 -0.00014 0.02183 -0.00028 0.02121 -0.00023 -0.00225 -0.06152 -0.04547 0.01823 -0.00062 -0.00844 0.03510 0.06934 0.05350 0.01246 -0.08752 0.01306 -0.03810 0.02088 -0.01504 -0.00066 -0.01230 0.03235 -0.02671 -0.00977 -0.01932 0.00003 -0.05812 0.01618 -2.53065 0.02258 0.00394 -0.00082 0.00555 -1.31600 -0.00468 0.00012 0.00041 0.00026 0.00020 0.57087 0.00087 0.00930 0.00000 -0.03515 -0.23242 -0.19587 -0.09111 0.05853 -0.03404 0.00099 0.07117 0.00026 -0.10092 -0.10368 0.05717 0.00069 0.00008 -0.00442 0.00019 0.05989 0.15972 -0.01908 -0.00269 -0.05188 0.00131 0.04761 0.00066 -0.00316 0.02412 -0.00045 0.06206 -0.00061 0.07803 -0.00083 0.00721 -0.17025 -0.11964 0.07501 -0.00181 -0.02645 0.05369 0.28377 0.21274 0.04695 -0.32696 -0.04892 -0.15634 0.07090 -0.12664 -0.00260 -0.05312 0.14008 -0.11051 -0.01983 -0.04138 -0.00001 0.03347 -0.01860 3.01888 -0.03750 -0.00902 0.00059 -0.01082 0.88481 0.00199 -0.00033 -0.00102 -0.00090 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0.07552 -0.00172 -0.06874 0.39405 -0.36709 -0.48329 -0.17907 1.30158 -1.28433 0.18542 -0.49057 -0.50205 -0.01186 -0.17496 0.44040 -0.50060 -0.15452 -0.02381 0.00004 0.09364 0.39561 -0.23044 0.00606 -0.04283 -0.01911 0.00146 -0.04710 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74101 1.22741 0.97657 1.00927 1.07580 0.86707 1.79161 1.79871 1.80857 0.21142 0.20978 0.20961 0.62092 0.71961 0.82671 0.32490 0.59980 0.94921 1.13250 0.85918 0.97730 0.84584 1.31828 1.07799 0.99199 0.40906 0.18961 0.35005 1.17422 0.81424 0.73007 0.59528 0.85861 0.90289 0.93987 0.03111 0.15130 0.19251 1.17420 0.81439 0.72632 0.67279 0.86853 0.91964 0.94021 0.13851 0.17135 0.23615 1.17462 0.81393 0.79695 0.47016 0.90905 0.88725 0.70098 0.09266 0.07962 0.22523 0.51051 0.24042 0.51058 0.24104 0.51218 0.25472 0.51220 0.25523 0.51403 0.26816 0.50806 0.35047 0.3931 1.5191 0.0027 1.5692 -34.0916 -42.0846 -37.8156 3.1850 0.0240 0.0175 3.9057 -4.0873 0.1817 3.1850 0.0240 0.0175 23.1415 -11.3144 0.1744 16.2611 -13.3367 -0.0189 14.5211 -6.5357 0.0450 -0.0165 -570.0487 -188.7943 -53.5785 45.1078 0.1102 25.0498 -0.0403 -0.2392 0.1222 -137.5199 -116.8980 -36.8831 0.0259 -0.0390 8.8133 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; 0.000000 2.756215 0.000000 2.828513 2.471125 0.000000 4.243979 2.891019 1.539269 0.000000 1.884797 1.243919 1.524286 2.556172 0.000000 2.956002 3.160266 1.108176 2.196823 2.139040 0.000000 2.943171 3.169550 1.108006 2.197406 2.140265 1.766624 0.000000 4.587338 2.857840 2.192506 1.103128 2.825819 2.562785 3.116179 0.000000 4.580796 2.871357 2.192660 1.103173 2.828917 3.115929 2.562393 1.779064 0.000000 5.009105 3.979714 2.180628 1.103944 3.504366 2.529468 2.531482 1.791426 1.791329 0.000000 1.384224 2.683398 3.793800 4.986563 2.430405 4.057728 4.053842 5.154068 5.153532 5.908692 0.000000 8.2171915 2.2795829 1.8253842 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= 69 69 69 69 69 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5172 LenC2= 1053 LenP2D= 3841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.15D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.692244774867 -590.498145719218 0.194099055650 -590.811957960308 -0.313812241091 -590.855616524327 -0.043658564019 -590.866422748777 -0.010806224450 -590.867060535873 -0.000637787096 -590.867137539675 -0.000077003802 -590.867141776357 -0.000004236682 -590.867142262976 -0.000000486619 -590.867117712705 0.000024550271 -590.867117740287 -0.000000027582 -590.867117702182 0.000000038104 -590.867117747407 -0.000000045224 -590.867117748931 -0.000000001525 -590.867117748934 -0.000000000003 -590.867117748933 0.000000000001 -590.867117749 16 5.892858156133e+02 -1.833699357156e+03 4.350473345058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54639881e-01 5.97676045e-01 1.04936283e-03 1 2 3 4 5 6 7 8 9 10 11 16 8 6 6 6 1 1 1 1 1 1 -0.025517556 0.041433742 -0.000092049 0.009098832 -0.044807627 0.000051037 0.003347283 -0.001579468 -0.000264606 0.005939367 -0.004073378 0.000086029 0.018094652 0.015120812 0.000033809 -0.003501331 0.007261396 0.003603146 -0.003635627 0.007351366 -0.003288362 0.000973624 -0.003963468 0.003473146 0.000947248 -0.003855634 -0.003586386 0.004810477 0.004387548 0.000007339 -0.010556969 -0.017275289 -0.000023101 0.044807627 0.013195260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.874494675052 -590.874554845742 -0.000060170690 -590.874546369204 0.000008476538 -590.874557882662 -0.000011513458 -590.874558584809 -0.000000702147 -590.874558648308 -0.000000063499 -590.874558657924 -0.000000009616 -590.874558658452 -0.000000000528 -590.874558658464 -0.000000000011 -590.874558658463 0.000000000000 -590.874558658 10 5.888595126961e+02 -1.820812304329e+03 4.288736414416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 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 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 -88.101491 -18.785187 -10.024522 -9.929032 -9.898166 -7.704061 -5.726781 -5.721603 -5.714228 -0.984954 -0.733486 -0.695119 -0.599209 -0.486552 -0.432694 -0.430309 -0.401050 -0.356484 -0.344939 -0.341331 -0.330611 -0.316163 -0.236779 -0.229446 -0.072820 -0.017230 0.019537 0.084368 0.107578 0.155365 0.155956 0.165357 0.181707 0.184413 0.198843 0.260709 0.267072 0.294976 0.323095 0.347459 0.355340 0.401122 0.423027 0.485968 0.531368 0.542897 0.594632 0.615920 0.680561 0.724119 0.727172 0.841564 0.854466 0.889929 0.934978 1.049995 1.071921 1.086707 1.094906 1.303409 1.588830 5.082569 5.108739 5.160262 7.308413 22.377481 22.547839 22.628497 41.488253 191.539743 121.095982 29.116872 15.957570 15.956929 15.957592 18.390329 17.451061 17.459001 17.470686 2.682019 1.668917 1.968305 1.505615 1.737043 1.359285 0.989888 2.106447 1.521183 1.602876 1.469709 1.452448 1.235424 1.916941 2.357632 2.116604 1.748698 2.195364 1.127598 1.144720 1.214542 0.927288 1.069408 0.986305 1.333073 1.494804 1.328434 1.459428 1.349888 1.279307 1.164177 2.563702 1.889266 2.694863 3.171963 2.971835 2.723470 2.276916 2.381087 2.695009 2.669568 2.678208 2.320140 2.716622 3.083180 3.058171 2.463952 2.628119 2.665647 2.614114 2.678921 5.068977 13.844025 13.888452 13.874923 29.689510 57.408272 57.402885 57.377042 105.847081 495.088075 5.888595126961D+02 PT162.500S Tue Jun 6 14:03:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.032012 -0.151799 -0.390090 -0.662080 -0.150453 0.249072 0.248379 0.233106 0.232571 0.217813 0.141469 0.00000 -7.70406 -5.72678 -5.72160 -5.71423 -0.98495 -0.73349 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-0.40266 -0.18754 0.00118 -0.00017 0.08430 0.35687 -0.21620 0.00804 -0.03941 -0.01874 0.00334 -0.04423 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74106 1.22735 0.97745 1.00910 1.07689 0.88720 1.79045 1.79675 1.80886 0.21211 0.21060 0.21006 0.59813 0.68609 0.82338 0.39380 0.61099 0.98076 1.13257 0.85912 0.98230 0.85660 1.29918 1.06944 0.99414 0.40875 0.19488 0.35838 1.17427 0.81425 0.72943 0.61593 0.84957 0.89273 0.93424 0.02435 0.15339 0.19221 1.17423 0.81441 0.72530 0.68483 0.85805 0.91619 0.93623 0.13787 0.17784 0.23189 1.17480 0.81391 0.79523 0.50270 0.87235 0.86823 0.67062 0.10635 0.06592 0.21846 0.50484 0.24504 0.50501 0.24533 0.50867 0.25862 0.50872 0.25912 0.50971 0.27302 0.48881 0.37095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H -0.041019 -0.155349 -0.380372 -0.656851 -0.088568 0.250120 0.249657 0.232707 0.232167 0.217268 0.140241 0.00000 3.28994776e-01 5.74896998e-01 3.59354804e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8362 1.4612 0.0091 1.6836 -34.5432 -42.0696 -38.2770 3.1936 -0.0002 0.0135 3.7534 -3.7731 0.0196 3.1936 -0.0002 0.0135 27.2769 -11.6936 0.2567 17.5169 -13.9846 0.0742 15.8103 -7.1042 0.0749 -0.0032 -606.2901 -200.5981 -54.5425 52.9903 -0.1431 32.1488 0.0252 -0.3517 0.1979 -146.1822 -124.4814 -39.1558 0.0600 -0.0326 11.2128 0 -590.8745587 2.716E-9 8.641E-5 2.7905689,-2.8051709,0.014602,2.3743514,-0.0001125,0.0100306 C01 [X(C3H6O1S1)] 0.3289948 0.574897 0.0035935 @ 0.000039174 -0.000068728 0.000017637 0.000046630 0.000191088 0.000012549 -0.000216396 0.000279087 0.000024826 0.000041644 -0.000090638 -0.000010632 -0.000075048 -0.000168693 -0.000015456 0.000038067 -0.000104150 -0.000012794 0.000040600 -0.000100660 -0.000001668 0.000034204 0.000006991 -0.000010978 0.000034810 0.000002901 0.000010717 0.000028436 -0.000003578 -0.000001128 -0.000012119 0.000056380 -0.000013073 84.0965 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074690 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0965 0 1 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10414.inp" -scrdir="/scratch/" chk=000074690-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 000074690 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 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 (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| 0.000305 0.000095 0.028723 0.007840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.052194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 212.2045981455 70 156 70 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; 0.000000 2.756215 0.000000 2.828513 2.471126 0.000000 4.243978 2.891019 1.539269 0.000000 1.884797 1.243920 1.524286 2.556172 0.000000 2.956002 3.160265 1.108175 2.196822 2.139039 0.000000 2.943171 3.169551 1.108006 2.197406 2.140264 1.766623 0.000000 4.587338 2.857840 2.192506 1.103128 2.825819 2.562785 3.116179 0.000000 4.580795 2.871357 2.192660 1.103172 2.828917 3.115929 2.562393 1.779064 0.000000 5.009105 3.979714 2.180627 1.103945 3.504365 2.529468 2.531482 1.791427 1.791330 0.000000 1.384225 2.683398 3.793801 4.986563 2.430406 4.057728 4.053843 5.154068 5.153532 5.908692 0.000000 C3H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:4,3,5,2,1/CRV:3.3,4.1/rA:11SO1CCC3HHHHHH/rB:;;s3;s1s2s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;; 8.2171919 2.2795832 1.8253845 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= 1081 NPrTT= 5172 LenC2= 1053 LenP2D= 3841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.15D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 69 69 69 69 69 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.711328877761 -590.452190266353 0.259138611408 -590.733130509142 -0.280940242789 -590.871420534340 -0.138290025198 -590.871973163954 -0.000552629615 -590.874264715046 -0.002291551092 -590.874540718443 -0.000276003398 -590.874553881685 -0.000013163241 -590.874555852155 -0.000001970470 -590.874548936226 0.000006915929 -590.874548977702 -0.000000041476 -590.874548956304 0.000000021398 -590.874548984128 -0.000000027824 -590.874548988748 -0.000000004621 -590.874548988767 -0.000000000019 -590.874548988781 -0.000000000014 -590.874548989 16 5.888594464121e+02 -1.820812148208e+03 4.288735546617e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 402653184 MDV= 399530102 LenX= 399530102 LenY= 399524761 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402653000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980867. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 1.07D+02 6.08D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 3.05D+01 1.69D+00. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 3.05D-01 1.53D-01. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 1.18D-04 2.60D-03. 18 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 6.23D-09 1.41D-05. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 5.38D-13 1.66D-07. 1 vectors produced by pass 6 Test12= 3.07D-15 2.78D-09 XBig12= 9.43D-17 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 154 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.020 -3.706 52.625 -0.059 0.004 30.878 117.002 -25.002 114.896 -0.181 0.058 46.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT94.900S Tue Jun 6 14:03:46 2017 -88.10150 -18.78519 -10.02452 -9.92903 -9.89817 -7.70407 -5.72679 -5.72161 -5.71424 -0.98495 -0.73349 -0.69512 -0.59921 -0.48655 -0.43270 -0.43031 -0.40105 -0.35648 -0.34494 -0.34133 -0.33061 -0.31616 -0.23678 -0.22945 -0.07282 -0.01723 0.01954 0.08437 0.10758 0.15536 0.15596 0.16536 0.18170 0.18441 0.19885 0.26072 0.26708 0.29500 0.32310 0.34746 0.35534 0.40113 0.42303 0.48597 0.53138 0.54290 0.59467 0.61592 0.68055 0.72413 0.72718 0.84156 0.85446 0.88993 0.93497 1.05000 1.07192 1.08671 1.09490 1.30341 1.58885 5.08254 5.10872 5.16024 7.30838 22.37748 22.54784 22.62849 41.48825 191.53973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H -0.041027 -0.155355 -0.380350 -0.656863 -0.088555 0.250111 0.249647 0.232710 0.232169 0.217270 0.140243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S O C C C 0.099217 -0.155355 0.119408 0.025286 -0.088555 0.00000 -2.66639417e-01 -6.06359260e-01 3.88536992e-03 7.00197088e+01 -3.70626480e+00 5.26254924e+01 -5.85645281e-02 3.56995379e-03 3.08784872e+01 -20.8964 -0.0013 0.0021 0.0040 3.5151 4.4259 19.0232 193.1108 212.7584 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 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 -5.8898 193.0660 212.7563 318.5093 327.3528 406.6414 480.9880 684.2503 774.2332 779.2183 953.8424 1028.8994 1071.7851 1093.6045 1242.4328 1323.3685 1398.4699 1436.0779 1472.7293 1480.2614 1664.0548 2450.0251 2989.3483 3001.6579 3035.9156 3100.1755 3105.4108 2.0219 1.1163 3.7555 1.0588 4.6542 9.2289 2.7632 3.7907 1.3436 1.3334 2.5240 1.7087 1.5211 2.5015 1.1695 1.6446 1.2043 1.0881 1.0389 1.0497 9.2374 1.0381 1.0601 1.0364 1.0989 1.1005 1.1005 0.0000 0.0245 0.1002 0.0633 0.2939 0.8991 0.3766 1.0457 0.4745 0.4770 1.3530 1.0657 1.0295 1.7627 1.0637 1.6969 1.3877 1.3221 1.3276 1.3551 15.0708 3.6713 5.5816 5.5015 5.9673 6.2318 6.2527 0.7523 0.0440 0.6642 40.7678 24.2844 4.6750 0.2072 41.6024 51.8321 11.7954 91.5873 49.1103 1.3168 35.6585 0.1653 19.3480 19.6360 32.1667 13.1479 13.0974 198.9343 8.3998 16.3239 20.0852 4.2273 23.5772 29.8768 16 8 6 6 6 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 0.00 -0.07 0.13 -0.25 -0.38 -0.13 0.24 -0.39 0.10 -0.27 0.39 -0.11 0.28 0.38 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.03 -0.04 0.04 0.11 0.04 -0.04 0.12 -0.24 -0.42 0.22 0.24 0.43 0.22 0.00 0.00 -0.61 0.00 0.00 -0.10 0.09 0.09 0.00 -0.12 -0.21 0.00 -0.08 -0.12 0.00 0.05 0.26 0.00 -0.01 -0.19 0.00 -0.20 -0.14 0.01 -0.21 -0.15 0.00 0.25 0.33 -0.01 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