Gaussian 09 GINC-KIMIK2026 CBGUSER 000276123 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 82.0376 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7119.inp" -scrdir="/scratch/" chk=000276123.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000276123 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 2 3 3 3 4 4 4 4 6 5 6 5 10 11 5 6 7 8 9 1.2187 1.2107 1.3892 1.0107 1.0172 1.5204 1.507 1.1164 1.1157 1.1018 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 5 5 10 5 5 5 6 6 7 1 1 3 2 2 4 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 10 11 11 6 7 8 7 8 8 3 4 4 4 9 9 118.8116 121.48 115.9675 116.7486 108.0569 107.342 109.0151 110.8598 104.0352 121.2627 121.5701 117.0473 123.2873 121.8767 114.827 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 10 10 11 11 6 6 7 7 8 8 5 5 7 7 8 8 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 5 6 6 6 6 6 6 1 4 1 4 1 3 1 3 1 3 2 9 2 9 2 9 -9.0981 174.8235 -166.4295 17.4921 141.4204 -42.5141 -95.3444 80.7212 16.3117 -167.6228 29.1803 -151.8931 -93.5599 85.3667 152.4969 -28.5765 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 51 100 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= 5601 LenC2= 1062 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00614 0.01866 0.02878 0.03532 0.04683 0.05034 0.05834 0.10394 0.14606 0.15246 0.15976 0.16168 0.21808 0.23193 0.24684 0.26147 0.30905 0.31843 0.31903 0.33633 0.44677 0.46113 0.47627 0.57828 0.77805 0.97485 RFO step: Lambda=-5.41177606D-08. 1 2 0.00023897 0.00000003 0.00000106 0.00000106 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.39417 2.37838 2.59817 1.92746 1.94159 2.91604 2.86532 2.09732 2.09808 2.11301 2.06208 2.09699 2.12411 2.11899 1.87355 1.87306 1.88339 1.88077 1.81069 2.16156 2.08660 2.03502 2.20915 2.08588 1.98815 0.00092 3.14077 3.13809 -0.00525 -3.12751 0.01575 -0.95237 2.19089 0.98471 -2.15522 -0.01476 3.12793 -2.18536 0.95733 2.15263 -0.98786 -0.00006 0.00005 0.00000 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00002 0.00024 -0.00004 -0.00001 -0.00012 0.00007 -0.00021 0.00000 -0.00003 0.00003 0.00012 0.00002 -0.00014 -0.00015 0.00008 0.00009 0.00032 -0.00019 -0.00041 -0.00020 -0.00042 -0.00047 -0.00069 0.00011 0.00009 0.00008 0.00007 0.00035 0.00034 -0.00005 0.00008 -0.00002 -0.00001 0.00004 0.00009 -0.00010 0.00002 -0.00001 -0.00004 0.00007 -0.00002 -0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00002 -0.00009 0.00007 0.00010 0.00001 -0.00008 -0.00017 0.00039 0.00047 0.00041 0.00050 0.00035 0.00044 -0.00025 -0.00018 -0.00030 -0.00022 -0.00026 -0.00019 -0.00008 0.00003 0.00001 0.00000 0.00003 0.00008 -0.00011 0.00006 0.00000 0.00001 0.00005 0.00001 -0.00007 0.00027 -0.00002 -0.00006 -0.00013 0.00011 -0.00026 0.00007 -0.00006 -0.00001 0.00014 -0.00007 -0.00007 -0.00005 0.00009 0.00000 0.00015 0.00020 0.00006 0.00021 0.00007 -0.00012 -0.00025 -0.00014 -0.00008 -0.00021 -0.00015 0.00009 0.00015 2.39409 2.37840 2.59818 1.92746 1.94162 2.91612 2.86521 2.09738 2.09808 2.11303 2.06213 2.09700 2.12404 2.11926 1.87353 1.87300 1.88326 1.88088 1.81044 2.16163 2.08654 2.03501 2.20929 2.08581 1.98808 0.00087 3.14086 3.13809 -0.00510 -3.12731 0.01580 -0.95216 2.19096 0.98459 -2.15547 -0.01491 3.12784 -2.18557 0.95718 2.15272 -0.98772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000031 0.000907 0.000239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.700004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 4 4 4 4 6 5 6 5 10 11 5 6 7 8 9 1.2669 1.2586 1.3749 1.02 1.0274 1.5431 1.5163 1.1099 1.1103 1.1182 -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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 5 5 10 5 5 5 6 6 7 1 1 3 2 2 4 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 10 11 11 6 7 8 7 8 8 3 4 4 4 9 9 118.1486 120.1486 121.7023 121.4092 107.3466 107.3186 107.9101 107.7601 103.7452 123.8485 119.5534 116.598 126.5749 119.5122 113.9129 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 10 10 11 11 6 6 7 7 8 8 5 5 7 7 8 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 1 4 1 4 1 3 1 3 1 3 2 9 2 9 2 0.0526 179.9527 179.7994 -0.3006 -179.1931 0.9022 -54.5666 125.5287 56.4197 -123.4849 -0.8459 179.217 -125.2118 54.8511 123.3366 -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 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 4.089293 0.000000 2.274293 2.761310 0.000000 2.395203 2.395799 2.482402 0.000000 1.218718 2.936641 1.389203 1.520383 0.000000 3.622271 1.210750 2.982978 1.507016 2.577815 0.000000 2.946627 2.949367 2.911136 1.116440 2.147153 2.148001 0.000000 2.508942 3.252990 3.378257 1.115704 2.137196 2.171017 1.759375 0.000000 4.409533 2.022045 4.068277 2.208904 3.504479 1.101752 2.718106 2.420339 0.000000 2.518233 3.621054 1.010713 3.405775 2.074794 3.935846 3.842506 4.189401 5.011196 0.000000 3.179906 2.077601 1.017195 2.677053 2.107226 2.659185 3.064597 3.706127 3.751162 1.719462 0.000000 7.2525214 2.6962933 2.0768831 -9.93147 -1.01465 -0.97719 -0.82623 -0.72029 -0.57747 -0.53038 -0.48080 -0.45924 -0.44366 -0.42009 -0.37912 -0.36655 -0.35380 -0.33898 -0.24082 -0.23005 -0.21186 -0.09325 -0.02325 0.07803 0.09023 0.10796 0.11328 0.14568 0.16786 0.18390 0.21606 0.22170 0.26013 0.27648 0.31524 0.31692 0.34132 0.36288 0.38608 0.40969 0.48402 0.50915 0.52210 0.52613 0.56121 0.63735 0.65740 0.68252 0.76482 0.79405 0.81004 0.85762 0.87591 0.89889 0.97158 0.99734 1.07152 1.11513 1.17950 1.29371 1.58550 1.64939 22.34142 22.46374 22.59966 31.44056 41.46997 41.54402 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79456 -18.73946 -14.01211 -10.01406 -10.01280 -9.93147 -1.01465 -0.97719 -0.82623 -0.72029 -0.57747 -0.53038 -0.48080 -0.45924 -0.44366 -0.42009 -0.37912 -0.36655 -0.35380 -0.33898 -0.24082 -0.23005 -0.21186 -0.09325 -0.02325 0.07803 0.09023 0.10796 0.11328 0.14568 0.16786 0.18390 0.21606 0.22170 0.26013 0.27648 0.31524 0.31692 0.34132 0.36288 0.38608 0.40969 0.48402 0.50915 0.52210 0.52613 0.56121 0.63735 0.65740 0.68252 0.76482 0.79405 0.81004 0.85762 0.87591 0.89889 0.97158 0.99734 1.07152 1.11513 1.17950 1.29371 1.58550 1.64939 22.34142 22.46374 22.59966 31.44056 41.46997 41.54402 -0.00001 0.58054 0.00000 0.00000 -0.00007 0.00000 -0.00736 -0.11184 0.04698 0.01861 -0.02641 0.02325 -0.02157 0.01825 -0.01810 0.00475 0.03176 0.00713 -0.05010 0.00762 -0.00030 0.00032 -0.00123 0.00131 0.00006 -0.00829 0.01904 0.00064 0.00121 0.00761 -0.00540 -0.03076 0.01456 -0.03149 0.00892 0.03541 0.01045 -0.00711 0.00340 0.01211 0.00268 0.01527 0.00529 0.00991 0.01438 -0.01716 -0.03141 0.00692 0.00322 -0.00064 -0.00540 0.00360 0.00424 -0.00323 -0.00797 0.00812 -0.00550 0.00850 -0.00705 -0.00291 0.00936 0.02220 0.01301 0.14941 -0.00505 0.00622 0.00119 -0.00532 -0.07436 -1.72903 0.00000 0.45929 0.00003 -0.00001 -0.00003 0.00001 -0.00975 -0.14870 0.06276 0.02496 -0.03551 0.03125 -0.02902 0.02453 -0.02436 0.00636 0.04248 0.00962 -0.06698 0.01008 -0.00056 0.00044 -0.00175 0.00178 0.00021 -0.01068 0.02550 0.00061 0.00158 0.01052 -0.00752 -0.04094 0.01947 -0.04078 0.01143 0.04678 0.01326 -0.00864 0.00470 0.01576 0.00312 0.01875 0.00604 0.01203 0.02128 -0.02326 -0.04559 0.00789 0.00229 -0.00094 -0.00888 0.00561 0.00667 -0.00557 -0.01238 0.01314 -0.00806 0.01395 -0.01057 -0.00330 0.01633 0.03701 0.02232 0.25045 0.00153 -0.00183 -0.00048 0.00365 0.08086 1.88460 -0.00002 0.00873 -0.00022 0.00010 0.00004 -0.00007 0.02775 0.43197 -0.18568 -0.07537 0.10835 -0.09487 0.08759 -0.07425 0.07410 -0.01905 -0.12460 -0.02987 0.19620 -0.02740 0.00418 -0.00147 0.00708 -0.00527 -0.00402 0.01960 -0.06912 0.00643 -0.00394 -0.03129 0.02605 0.10648 -0.05068 0.07451 -0.02042 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1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13244 0.85926 0.97208 0.83136 1.17535 1.04316 1.19301 0.34310 0.32780 0.34635 1.13247 0.85923 0.97634 0.84296 1.35042 0.94208 1.10621 0.43510 0.34661 0.19207 1.15917 0.83126 0.83123 0.71968 1.03095 1.13403 0.97334 0.27765 0.46561 0.18348 1.17421 0.81417 0.73248 0.65064 0.87578 0.92171 0.92002 0.07130 0.21600 0.17956 1.17454 0.81422 0.79556 0.21635 0.86934 0.77912 0.84702 0.11037 0.13213 0.05737 1.17462 0.81404 0.80274 0.43920 0.97649 0.64412 0.87650 0.13105 0.13962 0.03715 0.49346 0.23369 0.49852 0.24071 0.51752 0.28901 0.49522 0.17871 0.48312 0.16881 1.7819 1.5953 -0.4522 2.4340 -36.4842 -34.2472 -37.5266 -0.6652 10.5610 3.6935 -0.3982 1.8388 -1.4406 -0.6652 10.5610 3.6935 32.1962 -35.3626 -7.2135 11.4858 -11.7946 -10.8530 5.8818 -10.9559 0.3719 -2.2162 -385.7326 -98.8141 -227.3004 -32.0353 78.0094 -34.0945 19.3098 65.5266 18.5602 -89.0172 -113.9501 -55.3357 16.6466 13.2175 -18.8520 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 4.344802 0.000000 2.331510 2.766448 0.000000 2.432050 2.481399 2.484210 0.000000 1.266938 3.085684 1.374893 1.543104 0.000000 3.806882 1.258582 2.949654 1.516263 2.668132 0.000000 2.688431 3.188574 3.216421 1.109853 2.152714 2.136784 0.000000 2.699705 3.177988 3.204485 1.110257 2.152639 2.135118 1.746427 0.000000 4.647775 2.054459 4.058343 2.218964 3.628333 1.118159 2.501409 2.510094 0.000000 2.566312 3.698249 1.019966 3.417813 2.062474 3.968697 4.070079 4.060025 5.078268 0.000000 3.241688 1.949739 1.027447 2.628156 2.089246 2.514425 3.429031 3.412528 3.618538 1.788126 0.000000 7.6756037 2.5127781 1.9151284 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= 70 70 70 70 70 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 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 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= 5601 LenC2= 1060 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.72D-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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.950458232332 -321.982699162063 -0.032240929731 -322.005746790943 -0.023047628880 -321.475073134432 0.530673656511 -322.082613526680 -0.607540392248 -322.088437559551 -0.005824032871 -322.100298395929 -0.011860836378 -322.122144192638 -0.021845796709 -322.124562886722 -0.002418694084 -322.124586422668 -0.000023535946 -322.124588045497 -0.000001622829 -322.124597485695 -0.000009440198 -322.124597161560 0.000000324135 -322.124597539787 -0.000000378227 -322.124597541369 -0.000000001582 -322.124597543538 -0.000000002169 -322.124597543801 -0.000000000264 -322.124597543827 -0.000000000025 -322.124597543825 0.000000000002 -322.124597544 19 3.210901006013e+02 -1.209779330089e+03 3.393235006919e+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= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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. 7.01044795e-01 6.27629130e-01 -1.77921121e-01 1 2 3 4 5 6 7 8 9 10 11 8 8 7 6 6 6 1 1 1 1 1 -0.035639583 -0.034211844 0.048806113 -0.002223712 -0.002295767 -0.072344717 0.009333514 0.002279979 -0.003798152 0.005165766 0.003572554 0.018629348 0.014327675 0.026590548 -0.046714376 0.001032855 0.005716699 0.058208850 0.001070686 -0.002032737 -0.003418682 -0.000858167 0.001333639 -0.006868299 0.010252455 -0.000664997 0.004067486 -0.010195404 -0.004185864 0.003313460 0.007733914 0.003897790 0.000118969 0.072344717 0.023010334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -322.133963352146 -322.134045856409 -0.000082504263 -322.134041570242 0.000004286167 -322.134046801268 -0.000005231026 -322.134069167046 -0.000022365778 -322.134069080467 0.000000086580 -322.134069194413 -0.000000113946 -322.134069196555 -0.000000002142 -322.134069197603 -0.000000001048 -322.134069197752 -0.000000000150 -322.134069197774 -0.000000000021 -322.134069197776 -0.000000000002 -322.134069198 12 3.206951772907e+02 -1.201267298111e+03 3.353173889832e+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= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802856 -18.735155 -14.019657 -10.024641 -10.014444 -9.940015 -0.993944 -0.948113 -0.828799 -0.723226 -0.580376 -0.532995 -0.490056 -0.450973 -0.438913 -0.426628 -0.378268 -0.363832 -0.348452 -0.330336 -0.244205 -0.230610 -0.207398 -0.107149 -0.026777 0.074555 0.084055 0.095596 0.105805 0.150600 0.160494 0.176997 0.201783 0.223870 0.249027 0.272899 0.299476 0.319042 0.338460 0.360310 0.365995 0.398530 0.469221 0.490901 0.491833 0.501137 0.566190 0.610158 0.672740 0.712534 0.774979 0.779030 0.821065 0.850696 0.890984 0.904690 0.980809 1.028995 1.046502 1.112930 1.238488 1.286269 1.560235 1.686047 22.340704 22.447455 22.589163 31.443071 41.456054 41.554892 29.117449 29.117790 22.045625 15.957311 15.959651 15.954406 2.666700 2.499328 2.152291 1.553641 1.645548 1.658022 1.440699 1.384865 1.045933 1.970033 1.934422 1.755356 2.265309 1.564192 2.293204 2.022658 2.343153 2.018929 2.086999 1.402415 1.409497 1.290178 1.405221 1.684371 1.457094 1.324218 1.269005 1.875355 1.284428 1.265434 1.256292 2.141770 1.640516 1.121957 2.071611 2.063682 3.273704 2.902234 2.181961 3.186859 2.208893 2.581069 2.685357 2.237805 2.646936 2.726385 2.881967 2.808485 2.875225 3.015583 2.920353 2.540637 2.777862 2.683673 2.706146 3.405175 4.947084 5.149447 57.412022 57.395998 57.384133 80.074998 105.848715 105.844726 3.206951772907D+02 PT422.100S 2018-03-19T14:49:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.223923 -0.183491 -0.606400 -0.555852 0.203995 -0.035538 0.272846 0.260763 0.193470 0.326065 0.348065 0.00000 -9.94002 -0.99394 -0.94811 -0.82880 -0.72323 -0.58038 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0.35151 -2.01689 -0.10211 0.78738 0.75502 2.35578 -0.10342 1.29603 2.13257 -0.32402 0.64814 -0.33486 -0.16234 0.00269 0.01929 -0.00418 -0.06879 -0.02711 0.00738 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13253 0.85919 0.97348 0.85593 1.15868 1.04907 1.16866 0.33012 0.38651 0.35322 1.13256 0.85916 0.97850 0.87095 1.32646 0.96280 1.07249 0.44407 0.36305 0.20630 1.15916 0.83126 0.82988 0.72348 1.01784 1.14643 0.97240 0.25176 0.51697 0.17037 1.17423 0.81418 0.73286 0.65006 0.86918 0.92962 0.90894 0.06922 0.21247 0.17499 1.17460 0.81425 0.79421 0.22976 0.87781 0.73971 0.84694 0.10392 0.16461 0.04057 1.17471 0.81403 0.80146 0.46343 0.95034 0.63945 0.86075 0.12209 0.14900 0.02973 0.49682 0.22996 0.49652 0.23009 0.50986 0.30493 0.48837 0.17884 0.47195 0.16224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.267389 -0.216352 -0.619551 -0.535755 0.213641 -0.005018 0.273215 0.273397 0.185208 0.332794 0.365811 0.00000 9.45845995e-01 2.02013462e-01 -2.02980739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4041 0.5135 -0.5159 2.5119 -38.5313 -34.0427 -38.7169 1.2815 12.3612 2.3917 -1.4344 3.0543 -1.6199 1.2815 12.3612 2.3917 41.8134 -45.6796 -6.9660 12.4830 -17.3188 -15.6985 10.3697 -18.7688 3.0432 2.3851 -440.8462 -98.1871 -253.9957 -17.0683 109.3472 -26.1792 8.0805 83.9170 8.1183 -89.9000 -133.0626 -57.9469 6.3192 18.3932 -11.8468 0 -322.1340692 3.263E-9 3.284E-5 -1.0664066,2.2707748,-1.2043682,0.9527839,9.1902499,1.7781391 C01 [X(C3H5N1O2)] 0.945846 0.2020135 -0.2029807 @ 0.000050310 0.000016801 -0.000032357 0.000042197 -0.000000184 -0.000052176 -0.000033752 -0.000000659 0.000026804 0.000039398 -0.000014595 -0.000063306 -0.000084493 -0.000033781 0.000036189 -0.000033478 0.000015525 0.000083219 0.000014208 0.000010079 0.000014741 -0.000009872 0.000016522 0.000015809 0.000001137 -0.000003512 -0.000008367 0.000001222 -0.000001019 -0.000004258 0.000013123 -0.000005176 -0.000016299 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000276123 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15135.inp" -scrdir="/scratch/" chk=000276123-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 000276123 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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| 0.000112 0.000037 0.026452 0.009242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.356347e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 223.1206336529 70 164 70 23 23 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 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; 0.000000 4.344802 0.000000 2.331510 2.766449 0.000000 2.432050 2.481399 2.484211 0.000000 1.266939 3.085684 1.374893 1.543104 0.000000 3.806883 1.258582 2.949654 1.516263 2.668132 0.000000 2.688432 3.188574 3.216421 1.109853 2.152715 2.136785 0.000000 2.699705 3.177989 3.204486 1.110257 2.152638 2.135119 1.746426 0.000000 4.647775 2.054459 4.058343 2.218964 3.628333 1.118158 2.501409 2.510094 0.000000 2.566312 3.698248 1.019965 3.417812 2.062474 3.968697 4.070078 4.060024 5.078267 0.000000 3.241689 1.949738 1.027447 2.628157 2.089246 2.514425 3.429032 3.412529 3.618537 1.788126 0.000000 C3H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,5.1,6.1/rA:11O1O1NCC3C3HHHHH/rB:;;;s1s3s4;s2s4;s4;s4;s6;s3;s3;/rC:;;;;;;;;;;; 7.6756016 2.5127774 1.9151279 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= 5601 LenC2= 1060 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.72D-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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.957059084182 -321.882510990365 0.074548093817 -321.725525354310 0.156985636056 -321.910221556450 -0.184696202141 -322.103779440075 -0.193557883624 -322.120649811723 -0.016870371648 -322.133790242408 -0.013140430686 -322.134022501053 -0.000232258644 -322.134034139166 -0.000011638113 -322.134034595221 -0.000000456055 -322.134036898677 -0.000002303456 -322.134035980516 0.000000918161 -322.134036997946 -0.000001017430 -322.134037029384 -0.000000031438 -322.134037029826 -0.000000000442 -322.134037030551 -0.000000000725 -322.134037030603 -0.000000000052 -322.134037030609 -0.000000000006 -322.134037031 18 3.206953348871e+02 -1.201267570412e+03 3.353175648412e+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=3984186. 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= 3.00D-15 2.78D-09 XBig12= 7.32D+01 4.53D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.00D-15 2.78D-09 XBig12= 3.75D+01 1.58D+00. 33 vectors produced by pass 2 Test12= 3.00D-15 2.78D-09 XBig12= 6.36D-02 4.98D-02. 33 vectors produced by pass 3 Test12= 3.00D-15 2.78D-09 XBig12= 4.90D-05 1.77D-03. 21 vectors produced by pass 4 Test12= 3.00D-15 2.78D-09 XBig12= 1.25D-08 2.09D-05. 3 vectors produced by pass 5 Test12= 3.00D-15 2.78D-09 XBig12= 6.21D-13 1.59D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.789 -2.917 51.814 -0.010 0.023 25.280 94.216 -26.210 104.116 -0.125 0.094 37.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT108.200S 2018-03-19T14:51:44.000+01:00 -18.80284 -18.73515 -14.01965 -10.02463 -10.01444 -9.94001 -0.99394 -0.94811 -0.82879 -0.72322 -0.58037 -0.53299 -0.49005 -0.45097 -0.43891 -0.42662 -0.37826 -0.36383 -0.34845 -0.33033 -0.24420 -0.23060 -0.20740 -0.10714 -0.02678 0.07457 0.08406 0.09560 0.10580 0.15060 0.16049 0.17699 0.20177 0.22387 0.24910 0.27295 0.29949 0.31905 0.33853 0.36032 0.36601 0.39856 0.46924 0.49091 0.49181 0.50114 0.56619 0.61016 0.67275 0.71256 0.77499 0.77902 0.82106 0.85071 0.89098 0.90471 0.98082 1.02900 1.04649 1.11293 1.23847 1.28631 1.56026 1.68604 22.34071 22.44746 22.58917 31.44308 41.45607 41.55489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.267371 -0.216398 -0.619647 -0.535826 0.213728 -0.004894 0.273209 0.273403 0.185200 0.332796 0.365800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.267371 -0.216398 0.078949 0.010785 0.213728 0.180306 0.00000 -9.63111779e-01 -2.21151500e-01 1.02919734e-02 5.27890826e+01 -2.91689461e+00 5.18137984e+01 -9.95639347e-03 2.26026492e-02 2.52799181e+01 -21.4777 -8.7393 -3.9659 -0.0012 -0.0011 -0.0010 8.3383 135.4717 263.2897 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 6.1285 135.4694 263.2894 367.1475 472.8294 493.3417 656.3239 675.7174 745.4984 780.0191 831.1423 965.7065 1003.6375 1110.3564 1193.4592 1298.0860 1348.6275 1392.8679 1398.5599 1577.0994 1639.4885 1647.9068 2904.9176 2983.8186 3021.5080 3406.9614 3624.8590 2.5939 2.8615 6.6798 6.8116 1.6867 3.7282 1.2617 4.0079 1.6076 1.1583 5.2644 2.0344 1.9922 1.8355 1.1907 1.8787 2.2849 1.2719 1.2218 1.5714 2.9923 8.4943 1.0857 1.0634 1.0943 1.0541 1.0972 0.0001 0.0309 0.2728 0.5410 0.2222 0.5346 0.3202 1.0782 0.5264 0.4152 2.1427 1.1178 1.1823 1.3333 0.9992 1.8651 2.4486 1.4539 1.4081 2.3029 4.7388 13.5907 5.3981 5.5783 5.8864 7.2091 8.4944 11.1301 5.7275 31.9221 4.7740 21.4101 5.8549 157.7746 19.8869 0.3434 155.0911 2.1719 14.3770 1.8574 0.8350 2.6988 23.1576 92.4518 35.4658 28.9552 177.6004 10.1772 417.9385 114.3544 10.5727 0.5719 122.8078 72.9476 8 8 7 6 6 6 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 0.10 -0.12 0.32 -0.49 0.12 -0.33 -0.48 0.00 0.00 0.34 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.22 0.13 -0.19 0.20 -0.14 0.20 0.19 0.00 0.00 -0.80 0.00 0.00 -0.19 0.00 0.00 0.00 -0.03 0.15 0.00 0.41 0.16 0.00 -0.33 -0.13 0.00 -0.01 -0.19 0.00 -0.11 -0.07 0.00 0.08 0.04 0.00 -0.04 -0.18 -0.01 -0.04 -0.18 0.01 -0.15 0.26 0.00 -0.42 -0.04 0.00 -0.39 -0.31 0.00 0.33 0.11 0.00 -0.29 0.12 0.00 -0.14 -0.27 0.00 0.02 0.02 0.00 0.22 -0.17 0.00 -0.04 0.19 0.00 -0.20 -0.03 0.00 -0.19 -0.01 0.01 0.06 0.11 0.00 -0.38 -0.01 0.00 -0.23 -0.53 0.00 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.02 0.02 0.43 -0.28 -0.02 -0.44 -0.27 0.00 0.00 -0.26 0.00 0.00 -0.58 0.00 0.00 0.11 0.07 0.27 0.00 0.02 0.00 0.00 0.20 -0.03 0.00 -0.14 -0.17 0.00 -0.06 -0.09 0.00 -0.16 -0.05 0.00 -0.17 -0.17 -0.01 -0.18 -0.16 0.02 -0.26 0.04 0.00 0.50 -0.36 0.00 0.33 0.34 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.04 -0.01 0.00 -0.02 0.08 -0.17 0.08 -0.08 0.18 0.08 -0.01 0.00 0.23 -0.01 0.01 -0.91 0.00 -0.01 -0.11 0.16 -0.08 0.00 0.14 -0.02 0.00 -0.01 0.10 -0.01 -0.17 0.05 0.01 0.19 0.11 0.01 -0.30 -0.16 0.00 -0.07 0.08 0.00 -0.07 0.05 -0.01 -0.47 0.00 -0.02 -0.35 0.47 0.07 -0.16 -0.36 0.01 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.02 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