Gaussian 09 GINC-KIMIK2070 CBGUSER 000102921 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0965 0 1 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29193.inp" -scrdir="/scratch/" chk=000102921.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 000102921 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 1 1 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 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 1 2 2 3 3 3 4 4 5 5 5 3 12 4 13 4 5 6 7 8 9 10 11 1.8283 1.341 1.4215 0.9725 1.5297 1.5255 1.0956 1.0951 1.0957 1.0957 1.0958 1.0957 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 A20 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 96.6035 107.3237 110.4491 109.2436 107.1434 112.5324 108.5736 108.7365 111.3471 107.5587 108.6204 110.1375 111.6624 107.344 110.2764 111.2161 112.2215 107.2475 107.543 108.1339 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 12 12 12 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 -61.3052 174.4072 56.7792 57.8256 178.5805 -65.5348 -63.2884 177.4821 58.3194 59.0905 -60.1389 -179.3016 179.507 60.2775 -58.8852 -179.3247 -60.4768 60.8048 57.619 176.4669 -62.2515 -62.7036 56.1444 177.4259 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 66 100 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= 1275 NPrTT= 6014 LenC2= 1254 LenP2D= 4578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00353 0.00690 0.01529 0.03725 0.04841 0.05115 0.05531 0.05713 0.05977 0.07541 0.11690 0.13652 0.15015 0.15762 0.16015 0.16274 0.16366 0.17606 0.18582 0.20796 0.22795 0.24542 0.29220 0.30123 0.34011 0.34154 0.34161 0.34173 0.34214 0.34409 0.42895 0.52013 RFO step: Lambda=-9.61235277D-07. 1 2 3 0.00169248 0.00000321 0.00000000 0.00000300 0.00000058 0.00000058 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 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.64564 2.62316 2.76117 1.88563 2.91843 2.90395 2.08697 2.08825 2.10189 2.08980 2.08442 2.08579 1.68088 1.86086 1.90362 1.86678 1.85681 1.97916 1.91934 1.93315 1.96622 1.83602 1.93892 1.91193 1.91427 1.89375 1.91125 1.94577 1.93047 1.89095 1.87915 1.90462 -1.13957 2.99681 0.92996 0.87503 2.95682 -1.28066 -1.01593 -3.05304 1.15340 1.06219 -0.97492 -3.05167 -3.04591 1.20016 -0.87658 -3.06523 -0.97287 1.14971 1.11881 -3.07201 -0.94944 -1.04879 1.04357 -3.11704 -0.00017 -0.00019 -0.00034 -0.00023 -0.00009 -0.00004 0.00006 0.00005 0.00005 0.00003 0.00010 0.00002 -0.00001 0.00002 0.00002 0.00013 -0.00004 -0.00015 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00006 0.00008 -0.00004 0.00005 0.00010 0.00008 -0.00011 -0.00003 -0.00011 -0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00007 -0.00005 -0.00005 -0.00001 0.00004 0.00004 0.00007 -0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00002 -0.00061 -0.00081 -0.00028 -0.00027 -0.00010 -0.00041 -0.00003 -0.00006 -0.00017 -0.00015 0.00002 -0.00007 -0.00048 0.00080 0.00061 0.00029 0.00008 -0.00036 -0.00006 -0.00051 0.00028 0.00041 -0.00027 -0.00026 0.00036 -0.00057 0.00008 0.00010 0.00046 -0.00047 0.00007 -0.00025 -0.00134 -0.00144 -0.00104 0.00003 0.00013 -0.00045 0.00065 0.00014 0.00078 0.00121 0.00069 0.00133 0.00024 -0.00027 0.00037 0.00106 0.00060 0.00066 0.00032 -0.00015 -0.00008 0.00105 0.00058 0.00065 -0.00063 -0.00030 -0.00087 -0.00038 -0.00033 0.00019 0.00020 0.00020 0.00030 0.00018 0.00031 0.00011 0.00027 -0.00059 -0.00007 0.00104 0.00010 -0.00059 -0.00033 -0.00007 -0.00017 -0.00026 0.00052 -0.00050 0.00062 -0.00027 0.00032 0.00052 0.00045 -0.00078 0.00008 -0.00063 0.00555 0.00567 0.00518 -0.00196 -0.00282 -0.00303 -0.00224 -0.00149 -0.00122 -0.00135 -0.00060 -0.00033 -0.00213 -0.00138 -0.00112 0.00218 0.00174 0.00161 0.00191 0.00148 0.00134 0.00285 0.00241 0.00228 -0.00124 -0.00112 -0.00115 -0.00066 -0.00043 -0.00022 0.00017 0.00015 0.00013 0.00004 0.00033 0.00004 -0.00021 0.00021 0.00055 0.00133 0.00017 -0.00095 -0.00038 -0.00057 0.00011 0.00015 0.00025 -0.00076 0.00098 -0.00085 0.00040 0.00062 0.00091 -0.00125 0.00014 -0.00088 0.00421 0.00423 0.00414 -0.00193 -0.00269 -0.00349 -0.00159 -0.00135 -0.00045 -0.00014 0.00009 0.00100 -0.00189 -0.00166 -0.00075 0.00325 0.00234 0.00227 0.00224 0.00133 0.00126 0.00390 0.00300 0.00292 3.64439 2.62205 2.76002 1.88498 2.91801 2.90373 2.08714 2.08839 2.10202 2.08984 2.08475 2.08583 1.68066 1.86107 1.90416 1.86811 1.85698 1.97821 1.91895 1.93258 1.96633 1.83617 1.93917 1.91117 1.91525 1.89290 1.91165 1.94639 1.93138 1.88970 1.87930 1.90374 -1.13536 3.00104 0.93410 0.87311 2.95413 -1.28415 -1.01752 -3.05439 1.15295 1.06205 -0.97483 -3.05067 -3.04781 1.19850 -0.87733 -3.06198 -0.97053 1.15197 1.12105 -3.07068 -0.94818 -1.04488 1.04657 -3.11411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000084 0.006158 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492145e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 3 3 4 4 5 5 5 3 12 4 13 4 5 6 7 8 9 10 11 1.9292 1.3881 1.4611 0.9978 1.5444 1.5367 1.1044 1.1051 1.1123 1.1059 1.103 1.1038 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 13 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 96.3072 106.6196 109.0694 106.9585 106.3873 113.3977 109.9699 110.7615 112.656 105.1962 111.0917 109.5455 109.6796 108.504 109.5068 111.4842 110.6077 108.3434 107.6675 109.1268 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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|-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 D17 D18 D19 D20 D21 D22 D23 12 12 12 13 13 13 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 -65.2927 171.7045 53.2826 50.1357 169.4135 -73.3767 -58.2084 -174.9263 66.0849 60.859 -55.8589 -174.8477 -174.5179 68.7643 -50.2246 -175.6245 -55.7411 65.8733 64.1031 -176.0135 -54.3991 -60.091 59.7924 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 3.140539 0.000000 1.828348 2.437989 0.000000 2.763555 1.421487 1.529727 0.000000 2.740207 2.957703 1.525549 2.540851 0.000000 2.392543 3.364982 1.095649 2.146679 2.145122 0.000000 3.740441 2.039386 2.166277 1.095096 2.794055 2.482986 0.000000 2.959652 2.053230 2.185864 1.095682 3.498041 2.497086 1.764975 0.000000 3.724703 3.290766 2.164792 2.775728 1.095676 2.499949 2.580501 3.783345 0.000000 2.942711 3.976586 2.176719 3.494710 1.095829 2.471940 3.781704 4.338986 1.764469 0.000000 2.960548 2.696457 2.189094 2.841131 1.095688 3.075841 3.199583 3.846849 1.767699 1.774479 0.000000 1.341021 3.509711 2.388537 2.886309 3.720906 2.580294 3.863098 2.567706 4.538389 4.011431 4.086435 0.000000 2.644751 0.972455 2.574205 1.946670 3.203856 3.564555 2.838529 2.321393 3.804175 4.078120 2.840235 3.047132 0.000000 4.8837635 3.0961479 2.3486826 -7.68883 -5.71184 -5.70661 -5.69756 -0.94278 -0.75835 -0.66056 -0.62609 -0.53060 -0.45367 -0.43672 -0.42251 -0.38586 -0.34435 -0.33293 -0.32905 -0.29205 -0.26961 -0.22269 -0.21186 0.00373 0.03636 0.06241 0.10384 0.12432 0.12691 0.15186 0.16116 0.17256 0.19533 0.19577 0.22074 0.26961 0.27616 0.29688 0.33248 0.34371 0.36325 0.38834 0.41391 0.44930 0.49444 0.56444 0.58246 0.63493 0.66215 0.77517 0.82442 0.86640 0.87536 0.92780 0.95350 1.02076 1.05300 1.09181 1.10897 1.11713 1.21607 1.25930 1.63851 5.12078 5.14472 5.18565 7.34932 22.46124 22.58819 22.63776 41.49067 191.58356 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 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 -88.08426 -18.75141 -9.94601 -9.93884 -9.89123 -7.68883 -5.71184 -5.70661 -5.69756 -0.94278 -0.75835 -0.66056 -0.62609 -0.53060 -0.45367 -0.43672 -0.42251 -0.38586 -0.34435 -0.33293 -0.32905 -0.29205 -0.26961 -0.22269 -0.21186 0.00373 0.03636 0.06241 0.10384 0.12432 0.12691 0.15186 0.16116 0.17256 0.19533 0.19577 0.22074 0.26961 0.27616 0.29688 0.33248 0.34371 0.36325 0.38834 0.41391 0.44930 0.49444 0.56444 0.58246 0.63493 0.66215 0.77517 0.82442 0.86640 0.87536 0.92780 0.95350 1.02076 1.05300 1.09181 1.10897 1.11713 1.21607 1.25930 1.63851 5.12078 5.14472 5.18565 7.34932 22.46124 22.58819 22.63776 41.49067 191.58356 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00036 -0.00187 0.00009 0.00124 0.01812 0.02316 -0.00307 -0.00970 0.00192 -0.00014 0.00053 -0.00719 -0.00583 0.00603 -0.00403 -0.00899 0.00351 0.00028 -0.00086 -0.00211 0.01513 0.00261 -0.00073 -0.00194 0.00226 0.00328 -0.00127 0.00044 -0.00185 0.00017 -0.00059 0.00129 0.00412 -0.00335 0.00039 0.00194 -0.00179 -0.00066 0.00573 -0.00023 -0.01147 -0.00095 -0.01296 -0.01529 -0.00711 0.01128 -0.00697 0.00146 0.00723 -0.00293 0.00069 0.00806 -0.00535 -0.00165 0.00163 0.00441 0.00063 -0.00292 -0.00163 0.00025 -0.00469 -0.00070 0.10868 -0.00062 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-0.00978 -0.01166 -0.12677 0.04845 0.06414 0.06779 -0.05448 0.06542 -0.04372 0.01125 0.01216 0.00153 -0.03703 0.02262 -0.07709 -0.01136 0.03011 0.10622 -0.03420 0.01024 0.02554 -0.09238 0.00538 -0.06204 0.13786 -0.37770 0.20676 0.12043 0.23844 0.47684 -0.15747 0.26148 -1.13768 -0.06898 -0.08241 -0.14892 -0.11001 -0.28938 0.11622 -0.53770 0.01151 0.00230 0.00553 0.01992 0.00028 -0.00542 -0.00879 -0.01860 0.00370 0.00015 0.00096 0.00089 -0.00028 -0.00011 0.00221 0.00003 0.00011 0.00179 0.00403 -0.01126 0.01595 -0.04189 0.05842 -0.10796 0.02520 0.02264 -0.09695 -0.02470 -0.01145 -0.02213 -0.02910 -0.09000 0.03396 0.06419 0.04983 -0.06676 -0.91347 0.42134 0.33746 0.41581 -0.99861 0.78012 -0.35114 0.19670 -0.20831 0.26055 -0.00288 0.40226 0.14234 0.14593 0.44685 -0.01087 -0.13445 -0.18785 0.24060 -0.03250 -0.24229 -0.11539 -0.11360 -0.04280 0.02588 -0.24888 -1.62884 0.56532 -0.27779 -0.54609 1.41527 0.36979 -0.21553 0.33044 -0.15597 -0.26793 0.21634 0.08376 -0.16246 -0.04273 0.01251 -0.15684 -0.01193 -0.03463 -0.01330 -0.04943 -0.03131 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 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 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|12 H 1S|2S|13 H 1S|2S 0.74100 1.22742 0.97650 1.00983 1.06495 0.89219 1.80750 1.79094 1.79971 0.21008 0.21213 0.21068 0.81013 0.60632 0.71991 0.90870 0.36192 0.64799 1.13228 0.85956 0.94367 0.89005 1.23515 1.18759 1.04616 0.46114 0.38160 0.27682 1.17435 0.81412 0.71834 0.70251 0.87870 0.82537 0.91774 0.11842 0.08655 0.25380 1.17437 0.81424 0.74529 0.55948 0.86046 0.96840 0.77903 0.08205 0.27581 0.04869 1.17421 0.81437 0.72567 0.66295 0.93494 0.87109 0.91949 0.20242 0.12869 0.19359 0.51651 0.21262 0.51924 0.25882 0.52246 0.27276 0.51230 0.26585 0.51229 0.25344 0.50901 0.24667 0.51527 0.38576 0.49200 0.16790 -0.7728 -0.2482 -2.0473 2.2023 -46.7364 -35.6186 -37.7665 -2.0021 -0.8583 0.6049 -6.6959 4.4219 2.2740 -2.0021 -0.8583 0.6049 25.5732 19.7009 -1.3772 11.1951 11.9092 -5.9338 10.9998 7.3442 -3.7244 -4.2821 -412.8376 -284.0199 -114.3378 -39.8306 -0.4459 -24.1555 4.2505 11.5214 -0.0155 -109.2275 -81.1898 -68.6418 -0.7032 6.6760 -12.9149 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 3.169549 0.000000 1.929188 2.501694 0.000000 2.837894 1.461149 1.544369 0.000000 2.795112 3.056081 1.536706 2.575154 0.000000 2.478629 3.442978 1.104380 2.183969 2.187303 0.000000 3.829539 2.050019 2.179019 1.105052 2.792333 2.574611 0.000000 3.061323 2.131151 2.186133 1.112273 3.524892 2.460771 1.799573 0.000000 3.797628 3.475754 2.172405 2.855111 1.105873 2.521470 2.625436 3.827495 0.000000 2.931411 4.038972 2.195388 3.533795 1.103028 2.547998 3.825148 4.363938 1.790922 0.000000 3.017214 2.704687 2.184883 2.795584 1.103754 3.103839 3.072303 3.835472 1.783850 1.797993 0.000000 1.388117 3.588148 2.497404 3.006538 3.805026 2.646871 4.025616 2.702584 4.639895 4.037782 4.172156 0.000000 2.580643 0.997834 2.584726 1.991141 3.213712 3.580399 2.863946 2.456061 3.901046 4.019615 2.793997 3.073244 0.000000 4.6154729 2.9986444 2.2567253 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= 74 74 74 74 74 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 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= 1275 NPrTT= 6014 LenC2= 1253 LenP2D= 4546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -591.918068885283 -591.939506578168 -0.021437692886 -592.043659712618 -0.104153134449 -592.045421683961 -0.001761971343 -592.049184710311 -0.003763026350 -592.049247512086 -0.000062801774 -592.049257209854 -0.000009697768 -592.049242342635 0.000014867219 -592.049242381718 -0.000000039083 -592.049242380372 0.000000001346 -592.049242391994 -0.000000011622 -592.049242392267 -0.000000000274 -592.049242392276 -0.000000000008 -592.049242392274 0.000000000001 -592.049242392 14 5.903976372364e+02 -1.883237460448e+03 4.588959049994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04050044e-01 -9.76434219e-02 -8.05462886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 6 6 6 1 1 1 1 1 1 1 1 -0.018348344 -0.010133733 0.030147876 0.023332846 0.013665123 0.013450556 0.006831350 0.018159752 -0.017325225 -0.002709799 0.001362207 -0.008467567 -0.003854293 0.002374902 0.003172524 -0.002221728 0.001835400 -0.006577292 0.002626194 0.006245997 0.000120318 -0.002729549 -0.007605151 -0.011558049 0.003816425 0.004113962 -0.002959183 -0.005848958 -0.000039396 0.000311735 0.003178509 -0.001670750 0.004097686 0.004395013 -0.014214465 -0.015908593 -0.008467667 -0.014093847 0.011495213 0.030147876 0.010531912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.055453097192 -592.056128768451 -0.000675671259 -592.056131462514 -0.000002694062 -592.056137465181 -0.000006002668 -592.056140271266 -0.000002806085 -592.056156560454 -0.000016289189 -592.056156605216 -0.000000044762 -592.056156597245 0.000000007971 -592.056156609329 -0.000000012085 -592.056156609379 -0.000000000050 -592.056156609400 -0.000000000020 -592.056156609395 0.000000000005 -592.056156609 12 5.899859895433e+02 -1.872637517899e+03 4.538690359569e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 402653184 MDV= 398765593 LenX= 398765593 LenY= 398759676 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= 2775 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 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 -88.089206 -18.754090 -9.951750 -9.950357 -9.897126 -7.691066 -5.714156 -5.709502 -5.700063 -0.924531 -0.743564 -0.654386 -0.623724 -0.527622 -0.441777 -0.431701 -0.415702 -0.379757 -0.343551 -0.332887 -0.329046 -0.290168 -0.273672 -0.221792 -0.214213 -0.015420 0.010140 0.058078 0.099425 0.118485 0.120337 0.139569 0.151540 0.168671 0.184842 0.189242 0.214016 0.267765 0.273450 0.294208 0.328448 0.332487 0.357759 0.380033 0.404678 0.439498 0.492127 0.568759 0.589821 0.639582 0.667829 0.762305 0.805721 0.860676 0.889750 0.924679 0.945689 1.006905 1.033697 1.080263 1.100971 1.112521 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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|12 H 1S|2S|13 H 1S|2S 0.74104 1.22737 0.97733 1.00943 1.06787 0.90525 1.80742 1.79040 1.79801 0.21045 0.21251 0.21119 0.80366 0.59397 0.69329 0.93614 0.41415 0.65234 1.13237 0.85948 0.94825 0.90540 1.19899 1.20394 1.03036 0.45020 0.40628 0.29184 1.17448 0.81411 0.72071 0.71075 0.86350 0.79203 0.90217 0.10651 0.11571 0.23937 1.17444 0.81427 0.74367 0.58081 0.85236 0.95319 0.77060 0.08005 0.25034 0.05659 1.17423 0.81438 0.72497 0.67312 0.93266 0.86587 0.91296 0.20744 0.12837 0.18841 0.51210 0.22456 0.51382 0.26909 0.51466 0.28648 0.50821 0.27297 0.50870 0.25614 0.50560 0.25128 0.49322 0.40359 0.47886 0.18369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O C C C H H H H H H H H -0.051830 -0.427109 -0.439359 -0.276321 -0.622412 0.263339 0.217090 0.198860 0.218821 0.235161 0.243123 0.103186 0.337452 0.00000 -4.04895622e-01 2.88887406e-02 -8.37787205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0291 0.0734 -2.1294 2.3662 -47.2551 -35.8422 -37.7170 -1.2180 -0.9893 0.7394 -6.9837 4.4293 2.5544 -1.2180 -0.9893 0.7394 23.5092 21.4865 -3.4932 10.1757 13.6715 -7.1325 10.4519 7.7242 -4.5643 -3.9110 -425.2242 -297.6544 -118.9890 -37.2192 0.1346 -23.2238 8.6792 13.8126 4.9009 -113.9167 -84.2063 -71.5730 2.0743 7.3594 -13.0318 0 -592.0561566 6.295E-9 1.507E-4 -5.1921761,3.2930471,1.899129,-0.9055274,-0.7354887,0.5497027 C01 [X(C3H8O1S1)] -0.4048956 0.0288887 -0.8377872 @ 0.000094924 -0.000016353 -0.000263523 -0.000242879 -0.000135733 -0.000232069 -0.000107407 -0.000235887 0.000245744 -0.000018457 -0.000087903 0.000441073 0.000340853 -0.000169896 -0.000176532 -0.000007611 0.000052406 -0.000050714 -0.000023258 0.000041564 -0.000074214 0.000084098 0.000007130 -0.000079942 -0.000085496 0.000063473 -0.000013107 -0.000075824 0.000103156 0.000069696 -0.000045014 0.000049561 0.000050713 -0.000027205 0.000123984 0.000161843 0.000113275 0.000204501 -0.000078969 84.0965 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000102921 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0965 0 1 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16768.inp" -scrdir="/scratch/" chk=000102921-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 000102921 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 1 1 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 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| 0.000414 0.000155 0.010946 0.004326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.607674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 236.7263237150 74 164 74 25 25 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 84.0965 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 0.000000 3.169549 0.000000 1.929187 2.501694 0.000000 2.837894 1.461150 1.544369 0.000000 2.795112 3.056082 1.536707 2.575155 0.000000 2.478629 3.442978 1.104380 2.183969 2.187304 0.000000 3.829540 2.050019 2.179020 1.105052 2.792333 2.574611 0.000000 3.061324 2.131151 2.186133 1.112273 3.524893 2.460772 1.799573 0.000000 3.797627 3.475754 2.172406 2.855110 1.105873 2.521470 2.625435 3.827495 0.000000 2.931410 4.038973 2.195388 3.533795 1.103028 2.547998 3.825148 4.363938 1.790923 0.000000 3.017214 2.704688 2.184883 2.795585 1.103754 3.103839 3.072303 3.835473 1.783849 1.797992 0.000000 1.388117 3.588148 2.497403 3.006538 3.805026 2.646871 4.025616 2.702584 4.639894 4.037781 4.172156 0.000000 2.580643 0.997833 2.584726 1.991140 3.213712 3.580399 2.863945 2.456060 3.901045 4.019615 2.793997 3.073243 0.000000 C3H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:5,4,3,2,1/rA:13SOCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s1;s2;/rC:;;;;;;;;;;;;; 4.6154720 2.9986439 2.2567249 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= 1275 NPrTT= 6014 LenC2= 1253 LenP2D= 4546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -591.931269298167 -591.946433622933 -0.015164324766 -592.049367622122 -0.102933999189 -592.051451183246 -0.002083561124 -592.056017661726 -0.004566478479 -592.056134074023 -0.000116412297 -592.056145109324 -0.000011035301 -592.056150719391 -0.000005610066 -592.056150784286 -0.000000064896 -592.056150797653 -0.000000013367 -592.056150811376 -0.000000013722 -592.056150812397 -0.000000001021 -592.056150812448 -0.000000000051 -592.056150812450 -0.000000000002 -592.056150812449 0.000000000001 -592.056150812 15 5.899860164773e+02 -1.872637493225e+03 4.538690022204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 402653184 MDV= 398765469 LenX= 398765469 LenY= 398759552 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= 2775 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= 402652976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4757780. 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= 2775 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= 2.92D-15 2.38D-09 XBig12= 6.18D+01 3.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.92D-15 2.38D-09 XBig12= 8.61D+00 8.04D-01. 39 vectors produced by pass 2 Test12= 2.92D-15 2.38D-09 XBig12= 1.84D-02 3.28D-02. 39 vectors produced by pass 3 Test12= 2.92D-15 2.38D-09 XBig12= 3.03D-06 2.90D-04. 16 vectors produced by pass 4 Test12= 2.92D-15 2.38D-09 XBig12= 1.45D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 2.92D-15 2.38D-09 XBig12= 5.11D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.923 -7.074 52.310 -2.907 -1.223 47.369 93.097 -16.244 80.178 -7.124 -0.117 80.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT127.800S 2017-07-30T10:08:43.000+02:00 -88.08921 -18.75409 -9.95175 -9.95036 -9.89712 -7.69107 -5.71416 -5.70951 -5.70007 -0.92453 -0.74356 -0.65439 -0.62372 -0.52762 -0.44178 -0.43169 -0.41570 -0.37976 -0.34355 -0.33289 -0.32905 -0.29017 -0.27367 -0.22179 -0.21421 -0.01542 0.01015 0.05808 0.09942 0.11849 0.12034 0.13957 0.15154 0.16868 0.18484 0.18925 0.21402 0.26777 0.27345 0.29421 0.32846 0.33250 0.35776 0.38007 0.40468 0.43950 0.49214 0.56878 0.58984 0.63959 0.66783 0.76230 0.80575 0.86068 0.88976 0.92467 0.94569 1.00691 1.03370 1.08026 1.10097 1.11252 1.20456 1.23337 1.62512 5.12024 5.14156 5.17169 7.33766 22.45068 22.57675 22.62343 41.48252 191.56427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O C C C H H H H H H H H -0.051891 -0.427131 -0.439244 -0.276335 -0.622372 0.263324 0.217068 0.198870 0.218801 0.235144 0.243104 0.103204 0.337457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S O C C C 0.051314 -0.089674 -0.175920 0.139603 0.074677 0.00000 3.03836374e-01 2.27006626e-01 8.50131571e-01 5.69229417e+01 -7.07384115e+00 5.23100217e+01 -2.90659607e+00 -1.22339099e+00 4.73690608e+01 -19.6835 0.0011 0.0017 0.0027 7.1724 15.7922 142.1341 198.2681 235.8704 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 142.0849 198.2186 235.8665 272.4694 305.3857 338.4742 483.0123 547.5412 634.8750 808.9005 855.3825 926.8358 957.6430 1023.6399 1107.3259 1114.0534 1177.7191 1236.8174 1281.0774 1343.8922 1377.6112 1395.8873 1459.9431 1469.6964 1476.4900 2421.9006 2944.4606 2990.9377 3043.1131 3053.9110 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