Gaussian 09 GINC-KIMIK2026 CBGUSER 000076121 EM64L-G09RevD.01 9-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 78.0489 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13936.inp" -scrdir="/scratch/" chk=000076121.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076121 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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 2 2 2 3 3 3 4 4 5 6 6 5 3 4 5 7 8 9 6 10 11 12 13 1.2265 1.4559 1.3731 1.3883 1.0947 1.0948 1.0945 1.3347 1.0851 1.1033 1.0862 1.083 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 3 3 4 2 2 2 7 7 8 2 2 6 1 1 2 4 4 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 4 5 5 7 8 9 8 9 9 6 10 10 2 11 11 12 13 13 119.6201 120.756 119.6239 109.884 109.8816 110.5699 110.8207 107.823 107.8223 122.9559 117.1593 119.8848 127.4249 119.9822 112.5929 119.1983 124.6329 116.1688 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 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 7 8 9 6 10 6 10 1 11 1 11 12 13 12 13 61.1251 -61.065 -179.9688 -118.8703 118.9396 0.0358 -0.0517 179.9685 179.9438 -0.0361 0.0018 179.9996 -179.9936 0.0042 -179.9866 0.0038 -0.0073 179.9832 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 58 100 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= 6475 LenC2= 1257 LenP2D= 4912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00952 0.01522 0.01846 0.01847 0.02047 0.02526 0.02953 0.02953 0.07411 0.07763 0.12391 0.16000 0.16000 0.16000 0.16064 0.16133 0.16382 0.22122 0.22703 0.25144 0.26626 0.33151 0.34216 0.34263 0.34281 0.35181 0.35471 0.35976 0.37612 0.46710 0.50025 0.63293 0.86022 RFO step: Lambda=-1.00641084D-06. 1 2 0.00068448 0.00000046 0.00000052 0.00000029 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.37702 2.78190 2.66868 2.64858 2.08796 2.08795 2.08045 2.57042 2.07328 2.10267 2.06452 2.06670 2.10286 2.08380 2.09652 1.92648 1.92644 1.88138 1.90273 1.91335 1.91339 2.19866 1.98559 2.09893 2.17836 2.14841 1.95642 2.08523 2.15222 2.04574 1.05266 -1.05195 -3.14126 -2.08889 2.08969 0.00038 -0.00015 3.14142 3.14139 -0.00022 -0.00019 -3.14144 3.14145 0.00020 3.14157 -0.00003 0.00000 3.14158 0.00015 0.00026 0.00028 -0.00045 -0.00003 -0.00003 -0.00008 0.00011 -0.00009 0.00000 -0.00006 -0.00006 0.00015 -0.00007 -0.00008 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00013 0.00011 0.00004 -0.00016 0.00012 0.00005 -0.00012 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00034 0.00015 0.00025 -0.00034 -0.00006 -0.00006 -0.00021 -0.00026 -0.00016 -0.00045 -0.00013 -0.00023 0.00005 -0.00015 0.00011 -0.00040 -0.00039 -0.00021 -0.00012 0.00057 0.00057 -0.00054 -0.00031 0.00085 0.00004 -0.00021 0.00017 0.00014 -0.00082 0.00068 -0.00035 0.00032 -0.00002 -0.00035 0.00031 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00008 0.00079 0.00049 -0.00079 -0.00004 -0.00004 -0.00010 0.00030 -0.00010 0.00029 -0.00012 0.00003 0.00056 -0.00013 -0.00043 0.00038 0.00037 -0.00016 -0.00003 -0.00027 -0.00029 0.00025 -0.00068 0.00042 0.00007 -0.00092 0.00085 0.00020 -0.00044 0.00023 0.00012 -0.00033 -0.00008 0.00015 -0.00030 -0.00006 0.00007 0.00007 0.00004 0.00004 0.00086 -0.00080 0.00088 -0.00077 -0.00001 -0.00001 -0.00001 -0.00001 0.00042 0.00094 0.00074 -0.00113 -0.00011 -0.00010 -0.00031 0.00004 -0.00026 -0.00015 -0.00025 -0.00020 0.00061 -0.00028 -0.00032 -0.00002 -0.00002 -0.00038 -0.00015 0.00030 0.00028 -0.00029 -0.00099 0.00127 0.00010 -0.00113 0.00102 0.00034 -0.00125 0.00091 -0.00022 -0.00001 -0.00010 -0.00020 0.00002 -0.00008 0.00009 0.00009 0.00007 0.00007 0.00082 -0.00076 0.00084 -0.00074 -0.00001 -0.00001 -0.00001 -0.00001 2.37744 2.78284 2.66942 2.64744 2.08786 2.08785 2.08014 2.57046 2.07302 2.10252 2.06428 2.06650 2.10347 2.08352 2.09620 1.92646 1.92642 1.88100 1.90257 1.91365 1.91367 2.19838 1.98460 2.10021 2.17846 2.14728 1.95744 2.08557 2.15096 2.04665 1.05244 -1.05195 -3.14136 -2.08909 2.08971 0.00031 -0.00006 3.14151 3.14146 -0.00015 0.00063 3.14098 -3.14089 -0.00054 3.14156 -0.00004 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000106 0.001840 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055224e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 3 3 3 4 4 5 6 6 5 3 4 5 7 8 9 6 10 11 12 13 1.2579 1.4721 1.4122 1.4016 1.1049 1.1049 1.1009 1.3602 1.0971 1.1127 1.0925 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 4 2 2 2 7 7 8 2 2 6 1 1 2 4 4 12 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 4 5 5 7 8 9 8 9 9 6 10 10 2 11 11 12 13 13 120.4852 119.3932 120.1216 110.3791 110.3771 107.7949 109.0183 109.6266 109.6294 125.9742 113.7658 120.26 124.8108 123.0948 112.0944 119.4749 123.313 117.2121 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 8 9 7 8 9 6 10 6 10 1 11 1 11 12 13 12 60.313 -60.2722 -179.9807 -119.6844 119.7305 0.0219 -0.0088 179.99 179.9886 -0.0127 -0.0107 180.009 -180.0081 0.0116 179.9986 -0.0019 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.345546 0.000000 2.891569 1.455925 0.000000 3.550905 1.373126 2.445682 0.000000 1.226547 1.388328 2.472750 2.386957 0.000000 4.713936 2.379217 2.822523 1.334654 3.629376 0.000000 3.626388 2.098138 1.094681 2.753618 3.179876 2.816083 0.000000 3.627210 2.098230 1.094841 2.753245 3.180378 2.815931 1.802500 0.000000 2.468912 2.106510 1.094493 3.356689 2.555993 3.899713 1.769089 1.769211 0.000000 3.791898 2.103151 3.417006 1.085123 2.566082 2.098097 3.759194 3.758682 4.207166 0.000000 2.018482 2.078874 3.418904 2.497083 1.103318 3.831675 4.042713 4.043069 3.642601 2.183852 0.000000 5.631877 3.351316 3.908618 2.091760 4.478703 1.086171 3.844984 3.844706 4.983661 2.405207 4.469754 0.000000 5.008290 2.709730 2.553414 2.144110 4.087089 1.083025 2.355182 2.355582 3.634998 3.091970 4.529680 1.841275 0.000000 8.8216178 2.3814407 1.8982804 -9.89360 -0.97807 -0.89858 -0.70729 -0.67796 -0.57367 -0.52530 -0.48586 -0.43276 -0.43258 -0.39469 -0.36804 -0.35698 -0.35596 -0.34484 -0.29786 -0.21936 -0.20367 -0.04767 -0.00120 0.08079 0.09445 0.10465 0.11193 0.13886 0.15979 0.16656 0.17500 0.19994 0.20982 0.21854 0.25206 0.28383 0.28803 0.31735 0.31903 0.33908 0.35576 0.38612 0.38827 0.42685 0.47884 0.51797 0.54458 0.56626 0.60730 0.61410 0.73314 0.76042 0.79541 0.86001 0.88422 0.90986 0.95065 0.95393 1.06018 1.10069 1.14395 1.17701 1.18721 1.30048 1.43380 1.62234 22.35218 22.42445 22.54405 22.67035 31.45677 41.52295 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75143 -14.05708 -10.00157 -9.94800 -9.93499 -9.89360 -0.97807 -0.89858 -0.70729 -0.67796 -0.57367 -0.52530 -0.48586 -0.43276 -0.43258 -0.39469 -0.36804 -0.35698 -0.35596 -0.34484 -0.29786 -0.21936 -0.20367 -0.04767 -0.00120 0.08079 0.09445 0.10465 0.11193 0.13886 0.15979 0.16656 0.17500 0.19994 0.20982 0.21854 0.25206 0.28383 0.28803 0.31735 0.31903 0.33908 0.35576 0.38612 0.38827 0.42685 0.47884 0.51797 0.54458 0.56626 0.60730 0.61410 0.73314 0.76042 0.79541 0.86001 0.88422 0.90986 0.95065 0.95393 1.06018 1.10069 1.14395 1.17701 1.18721 1.30048 1.43380 1.62234 22.35218 22.42445 22.54405 22.67035 31.45677 41.52295 0.58055 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.10788 0.05460 -0.01757 -0.02021 -0.03353 -0.01202 -0.01371 0.00106 0.03135 -0.01685 0.03531 0.00004 0.04306 -0.00558 0.00000 0.00240 0.00000 0.00000 0.00001 0.00040 -0.01372 -0.00625 -0.00930 0.00824 0.02418 0.00005 -0.03376 -0.03315 -0.00002 -0.00086 -0.02510 -0.00001 -0.00395 -0.00275 0.00004 0.00365 0.01407 -0.01085 -0.00002 -0.01357 -0.00490 0.02869 -0.01452 0.01344 0.00004 -0.01896 0.00001 -0.01387 0.00145 -0.00972 -0.00740 0.00392 -0.01291 -0.00640 -0.00001 0.00638 -0.00640 -0.00809 -0.00834 -0.00804 0.00056 0.15049 -0.00318 -0.00402 0.00177 -0.00015 0.00025 -1.73062 0.45930 0.00000 -0.00006 0.00002 -0.00001 0.00002 -0.14343 0.07280 -0.02361 -0.02712 -0.04503 -0.01622 -0.01842 0.00142 0.04203 -0.02247 0.04714 0.00005 0.05766 -0.00738 0.00000 0.00336 0.00000 0.00000 0.00001 0.00059 -0.01826 -0.00846 -0.01244 0.01027 0.03242 0.00006 -0.04453 -0.04367 -0.00003 -0.00078 -0.03341 -0.00001 -0.00549 -0.00259 0.00003 0.00499 0.01731 -0.01406 -0.00002 -0.01758 -0.00586 0.04040 -0.02224 0.01786 0.00005 -0.02367 0.00001 -0.02241 0.00163 -0.01480 -0.01152 0.00505 -0.01948 -0.00888 -0.00001 0.01135 -0.01059 -0.01409 -0.01335 -0.01278 0.00098 0.25212 0.00089 0.00157 -0.00043 0.00002 -0.00016 1.88578 0.00865 0.00005 0.00038 -0.00018 0.00016 -0.00016 0.41719 -0.21457 0.07193 0.08252 0.13572 0.05092 0.05576 -0.00420 -0.12429 0.06442 -0.13711 -0.00016 -0.17114 0.02048 0.00001 -0.01218 0.00000 0.00001 -0.00003 -0.00339 0.04592 0.02768 0.03316 -0.00800 -0.08587 -0.00015 0.10673 0.10063 0.00005 -0.00797 0.08266 -0.00001 0.01838 -0.01723 0.00031 -0.01512 -0.01028 0.02518 0.00002 0.03297 -0.00244 -0.15476 0.12879 -0.04293 -0.00006 0.01821 -0.00009 0.16174 0.00540 0.08658 0.07010 -0.00230 0.11513 0.03157 0.00007 -0.10477 0.08361 0.12320 0.09209 0.09085 -0.01195 -2.18062 0.00501 -0.01668 -0.00738 0.00132 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0.00005 0.00017 -0.21357 -0.14251 0.10995 -0.94185 -0.78717 0.25496 0.00026 0.17964 0.10965 0.00069 -1.02241 0.57905 -0.00168 -0.32065 -0.67216 0.01091 -0.03669 0.52463 0.54721 0.00258 2.03192 -2.51356 1.88036 0.81735 0.13024 0.00030 0.73071 0.00057 -0.12236 0.26197 0.74213 0.81248 -0.46729 -1.14913 0.36369 0.00016 0.84910 2.26179 -0.54799 -2.22963 -0.53457 2.39543 -0.18508 -0.02138 0.06761 0.00612 -0.10612 0.11015 -0.00471 0.00001 -0.00012 -0.00029 -0.00035 -0.00026 -0.00037 0.00319 0.01172 0.06583 0.04019 -0.09350 0.06896 -0.12228 -0.00416 -0.12508 0.00256 0.04276 0.00019 0.03643 0.22461 -0.00002 -0.01762 0.00002 -0.00002 -0.00001 -0.02123 -0.05544 0.07027 0.06080 -0.02203 -0.08851 -0.00018 -0.00992 -0.06047 0.00001 -0.09431 -0.01855 0.00013 0.14665 -0.04846 0.00080 -0.00418 0.00609 0.10423 0.00018 0.05450 -0.06880 -0.12816 -0.14144 0.05361 0.00000 -0.05189 0.00005 -0.05103 -0.04579 -0.20529 -0.12663 -0.11574 0.24380 -0.30619 0.00066 -0.06135 0.66234 -0.74315 0.43548 -0.99743 0.19404 -0.04257 0.03260 0.00317 0.00795 0.00449 0.00712 -0.00005 -0.00015 0.00221 0.00219 0.00120 0.00232 0.00155 -0.01962 -0.01448 0.00950 0.00575 -0.03836 0.02336 -0.05154 -0.00254 -0.07598 0.01549 0.03050 0.00009 -0.00179 0.14247 0.00000 -0.03917 0.00000 -0.00012 -0.00002 -0.42881 -0.69087 0.19069 0.05861 -0.34943 -0.73682 -0.00076 -0.26495 -0.67740 0.00051 -1.24374 -0.40960 0.00142 1.63475 -0.48907 0.00768 -0.21092 -0.23980 0.96644 0.00108 -0.68161 2.39755 -1.71069 -0.93137 0.00483 -0.00012 -0.78069 0.00005 -0.12725 -0.28244 0.82648 -0.23212 0.63924 -0.33550 0.32851 -0.00082 -0.05128 -1.59843 1.47861 -0.71554 2.83077 -1.82737 0.28468 -0.12696 -0.06606 -0.08078 -0.01587 -0.12654 0.01315 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|12 H 1S|2S|13 H 1S|2S 1.13249 0.85922 0.97516 0.83720 1.09909 1.28649 1.00795 0.24700 0.39995 0.36990 1.15915 0.83109 0.83587 0.63113 0.99417 0.97585 1.14594 0.03877 0.03474 0.41177 1.17418 0.81441 0.73362 0.71052 0.99264 0.76311 0.96366 0.23890 0.07512 0.20093 1.17436 0.81435 0.77178 0.32905 0.88577 0.93543 0.80184 -0.00607 0.09315 0.23290 1.17448 0.81427 0.79522 0.34575 0.85244 0.94895 0.73950 0.07135 0.15788 0.16846 1.17431 0.81440 0.74535 0.56401 0.92783 0.93851 0.79686 0.13818 0.18424 0.31182 0.51297 0.24119 0.51291 0.24129 0.50731 0.21497 0.51865 0.23552 0.51803 0.31760 0.51366 0.26812 0.51718 0.24416 3.0410 0.0119 0.0006 3.0410 -45.9091 -30.2242 -38.1727 0.5836 -0.0034 -0.0025 -7.8071 7.8778 -0.0707 0.5836 -0.0034 -0.0025 21.4908 -5.8031 0.0027 -2.1901 -1.6362 -0.0009 -7.7239 0.4025 0.0034 -0.0045 -628.9989 -187.2394 -45.1238 -9.6955 -0.0277 -1.7002 -0.0021 0.0115 0.0022 -119.3095 -112.7648 -40.7902 -0.0067 0.0024 2.5370 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.357852 0.000000 2.853119 1.472120 0.000000 3.616793 1.412206 2.504161 0.000000 1.257863 1.401567 2.481298 2.438295 0.000000 4.817763 2.470068 2.962807 1.360208 3.720909 0.000000 3.607894 2.126212 1.104902 2.815534 3.208198 2.955831 0.000000 3.608253 2.126182 1.104897 2.815223 3.208447 2.955372 1.799236 0.000000 2.345850 2.090402 1.100926 3.392193 2.502444 4.032762 1.802778 1.802805 0.000000 3.824029 2.108748 3.454179 1.097133 2.566166 2.134927 3.815527 3.815225 4.198996 0.000000 2.085362 2.091799 3.437666 2.535949 1.112686 3.895836 4.081398 4.081487 3.600273 2.168443 0.000000 5.732009 3.438459 4.054021 2.122757 4.560051 1.092499 4.000540 4.000035 5.117801 2.450639 4.519838 0.000000 5.111272 2.799788 2.709715 2.163387 4.185558 1.093650 2.506215 2.505776 3.806761 3.127994 4.601936 1.866110 0.000000 8.6523514 2.2866302 1.8300118 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 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= 6475 LenC2= 1255 LenP2D= 4885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.74D-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 -286.040045444516 -285.947360053731 0.092685390785 -286.156229646656 -0.208869592924 -286.180397551504 -0.024167904848 -286.202125172472 -0.021727620968 -286.206698926083 -0.004573753611 -286.206968480962 -0.000269554878 -286.206980507887 -0.000012026925 -286.206981643798 -0.000001135911 -286.207007727405 -0.000026083607 -286.207007758155 -0.000000030750 -286.207007759289 -0.000000001134 -286.207007778000 -0.000000018711 -286.207007780933 -0.000000002933 -286.207007781130 -0.000000000197 -286.207007781134 -0.000000000004 -286.207007781134 0.000000000000 -286.207007781 17 2.852514363770e+02 -1.124574428604e+03 3.247258889023e+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= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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. 1.19641854e+00 4.68295561e-03 2.16656573e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.038251816 0.026432191 -0.000009879 -0.025797054 0.006874826 0.000023723 -0.005994916 0.005394745 0.000080003 0.005567733 -0.010514669 -0.000027826 0.021125314 -0.023360522 0.000013075 0.031825301 0.001496551 -0.000005593 0.005547348 0.003458220 -0.003529874 0.005500864 0.003418046 0.003437613 -0.006232222 -0.003059675 0.000000114 -0.004329417 -0.006351393 0.000009224 0.006459800 -0.007609964 0.000003597 0.004277060 -0.002314316 0.000005776 0.000302007 0.006135960 0.000000048 0.038251816 0.011838197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -286.212990198430 -286.212999318631 -0.000009120201 -286.212994931648 0.000004386983 -286.213000947923 -0.000006016276 -286.213001190597 -0.000000242674 -286.213001206989 -0.000000016391 -286.213001209783 -0.000000002795 -286.213001210267 -0.000000000484 -286.213001210274 -0.000000000007 -286.213001210277 -0.000000000003 -286.213001210 10 2.848484520793e+02 -1.116928374701e+03 3.211877475421e+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= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753317 -14.060584 -10.006013 -9.955901 -9.936365 -9.902927 -0.962899 -0.883113 -0.702391 -0.670078 -0.572059 -0.522186 -0.480232 -0.427556 -0.423572 -0.395793 -0.367967 -0.355788 -0.349144 -0.345457 -0.291612 -0.220258 -0.204910 -0.056132 -0.009972 0.077681 0.087770 0.104274 0.107012 0.130692 0.144903 0.163410 0.173978 0.194923 0.211501 0.212696 0.248512 0.274897 0.286885 0.308132 0.313728 0.330144 0.360884 0.376119 0.387121 0.403018 0.468185 0.485648 0.523186 0.534303 0.606244 0.620500 0.729304 0.751282 0.795408 0.848316 0.883932 0.908135 0.935909 0.949977 1.047703 1.104050 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0.85498 1.09210 1.26629 1.01039 0.26843 0.40196 0.38014 1.15922 0.83108 0.83435 0.66041 0.97813 0.96693 1.13709 0.06131 0.05274 0.41787 1.17422 0.81443 0.73331 0.71422 0.99189 0.75102 0.95598 0.23132 0.07266 0.20355 1.17444 0.81439 0.77170 0.35362 0.87053 0.91628 0.79398 -0.00938 0.07812 0.24187 1.17455 0.81429 0.79613 0.36085 0.83745 0.93948 0.72995 0.06248 0.14989 0.17612 1.17436 0.81443 0.74611 0.57236 0.91524 0.93364 0.78884 0.13343 0.18374 0.31183 0.50914 0.24890 0.50914 0.24891 0.50334 0.22030 0.51482 0.25907 0.51192 0.31894 0.50995 0.26934 0.51193 0.25883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.243017 -0.099127 -0.642596 -0.005565 -0.041194 -0.573972 0.241966 0.241956 0.276351 0.226114 0.169140 0.220711 0.229234 0.00000 1.25211890e+00 -4.84935069e-02 -1.23719952e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1826 -0.1233 -0.0003 3.1850 -45.6764 -30.2349 -38.5240 0.7854 0.0009 -0.0014 -7.5313 7.9102 -0.3789 0.7854 0.0009 -0.0014 23.6874 -6.9292 0.0001 -2.1551 -2.3892 -0.0052 -7.9086 0.2343 0.0012 -0.0012 -649.6346 -191.8071 -45.8354 -4.8681 0.0366 4.8956 0.0023 0.0377 0.0031 -123.0076 -117.9260 -41.5925 0.0010 0.0106 4.5561 0 -286.2130012 3.536E-9 1.871E-4 -5.599311,5.8810371,-0.2817261,0.5839183,0.0006571,-0.0010349 C01 [X(C4H7N1O1)] 1.2521189 -0.0484935 -0.0001237 @ -0.000169819 -0.000009743 -0.000013817 -0.000580468 -0.000275445 -0.000008496 -0.000091515 0.000304648 -0.000003877 0.000218096 -0.000283603 -0.000002258 0.000713105 0.000210576 0.000038709 0.000273535 0.000024211 0.000001146 -0.000016369 -0.000000816 0.000030703 -0.000018791 -0.000000157 -0.000028732 0.000067936 -0.000042038 0.000000623 -0.000101403 0.000103719 -0.000001586 -0.000131272 -0.000019826 -0.000012540 -0.000057415 0.000029991 0.000000296 -0.000105622 -0.000041516 -0.000000170 78.0489 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000076121 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 78.0489 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29208.inp" -scrdir="/scratch/" chk=000076121-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 000076121 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 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| 0.000722 0.000187 0.002089 0.001003 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.280382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 224.6791728910 74 172 74 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 0.000000 2.357852 0.000000 2.853120 1.472120 0.000000 3.616793 1.412206 2.504161 0.000000 1.257863 1.401566 2.481298 2.438296 0.000000 4.817763 2.470068 2.962807 1.360208 3.720909 0.000000 3.607894 2.126212 1.104903 2.815534 3.208198 2.955831 0.000000 3.608252 2.126181 1.104896 2.815223 3.208446 2.955372 1.799236 0.000000 2.345850 2.090402 1.100926 3.392193 2.502444 4.032762 1.802779 1.802804 0.000000 3.824029 2.108749 3.454179 1.097133 2.566167 2.134927 3.815528 3.815225 4.198996 0.000000 2.085362 2.091799 3.437666 2.535949 1.112687 3.895836 4.081399 4.081487 3.600273 2.168444 0.000000 5.732009 3.438459 4.054020 2.122756 4.560051 1.092499 4.000540 4.000034 5.117801 2.450639 4.519838 0.000000 5.111273 2.799788 2.709715 2.163387 4.185558 1.093650 2.506215 2.505776 3.806761 3.127993 4.601936 1.866109 0.000000 C4H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:6,3,4,5,2,1/CRV:1.3,3.3,4.3,6.1/rA:13O1NCC3C3C3HHHHHHH/rB:;s2;s2;s1s2;s4;s3;s3;s3;s4;s5;s6;s6;/rC:;;;;;;;;;;;;; 8.6523519 2.2866301 1.8300118 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= 6475 LenC2= 1255 LenP2D= 4885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.74D-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 -286.048280973286 -285.912472869857 0.135808103429 -286.159430288593 -0.246957418736 -286.198537932185 -0.039107643592 -286.207751538425 -0.009213606240 -286.212783720122 -0.005032181697 -286.213001883961 -0.000218163839 -286.213008899506 -0.000007015545 -286.213010199184 -0.000001299678 -286.213001698017 0.000008501167 -286.213001729193 -0.000000031176 -286.213001734848 -0.000000005655 -286.213001744288 -0.000000009440 -286.213001748757 -0.000000004468 -286.213001748927 -0.000000000170 -286.213001748929 -0.000000000002 -286.213001748933 -0.000000000004 -286.213001749 17 2.848484344659e+02 -1.116928336900e+03 3.211877277938e+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=4762156. 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= 2.79D-15 2.38D-09 XBig12= 2.55D+02 1.46D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.79D-15 2.38D-09 XBig12= 7.48D+01 2.29D+00. 39 vectors produced by pass 2 Test12= 2.79D-15 2.38D-09 XBig12= 2.46D-01 1.07D-01. 39 vectors produced by pass 3 Test12= 2.79D-15 2.38D-09 XBig12= 1.08D-04 1.85D-03. 19 vectors produced by pass 4 Test12= 2.79D-15 2.38D-09 XBig12= 8.91D-09 1.32D-05. 3 vectors produced by pass 5 Test12= 2.79D-15 2.38D-09 XBig12= 2.96D-13 9.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.357 -3.638 49.695 -0.009 0.004 27.906 199.761 -11.639 77.511 -0.024 0.007 39.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT137.400S Fri Jun 9 10:20:06 2017 -18.75332 -14.06059 -10.00601 -9.95590 -9.93637 -9.90293 -0.96290 -0.88311 -0.70239 -0.67008 -0.57206 -0.52219 -0.48023 -0.42756 -0.42357 -0.39579 -0.36797 -0.35579 -0.34914 -0.34546 -0.29161 -0.22026 -0.20491 -0.05613 -0.00997 0.07768 0.08777 0.10427 0.10701 0.13069 0.14490 0.16340 0.17398 0.19492 0.21149 0.21269 0.24851 0.27489 0.28689 0.30813 0.31373 0.33014 0.36087 0.37611 0.38712 0.40302 0.46818 0.48565 0.52319 0.53430 0.60624 0.62050 0.72930 0.75128 0.79540 0.84832 0.88393 0.90813 0.93591 0.94997 1.04770 1.10405 1.14197 1.15742 1.17771 1.27806 1.42055 1.62133 22.33973 22.41240 22.53761 22.64782 31.45061 41.51864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C H H H H H H H -0.243015 -0.099135 -0.642612 -0.005557 -0.041186 -0.573979 0.241971 0.241961 0.276355 0.226111 0.169138 0.220712 0.229236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N C C C C -0.243015 -0.099135 0.117676 0.220554 0.127952 -0.124032 0.00000 -1.25285432e+00 -2.17397201e-02 1.23500085e-04 9.03573795e+01 -3.63769699e+00 4.96950962e+01 -8.73874735e-03 3.81330751e-03 2.79058254e+01 -17.4077 -0.0010 -0.0009 -0.0005 7.7530 15.9863 132.9511 207.8342 258.5623 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 132.9479 207.8297 258.5583 266.4563 322.1193 351.4439 505.4221 636.5071 686.6271 838.5303 871.1006 957.7869 974.2240 1008.9296 1079.6918 1126.2438 1266.7074 1291.3539 1336.8447 1396.1473 1415.5468 1440.1579 1484.1319 1487.8419 1623.1700 1663.2479 2950.0366 2987.7213 3072.5388 3119.9678 3121.3228 3134.0945 3235.0412 3.4169 1.0878 3.6118 1.8500 3.0707 2.3028 4.0980 3.0016 1.5864 3.8259 1.3437 1.4200 1.2616 1.5737 1.8320 1.3160 2.5409 1.9903 1.8231 1.3159 1.1917 1.2240 1.0441 1.0876 6.0141 5.0759 1.0866 1.0345 1.1021 1.0985 1.0685 1.0865 1.1149 0.0356 0.0277 0.1423 0.0774 0.1877 0.1676 0.6168 0.7165 0.4407 1.5850 0.6007 0.7675 0.7055 0.9438 1.2583 0.9835 2.4021 1.9555 1.9196 1.5113 1.4069 1.4957 1.3550 1.4185 9.3357 8.2732 5.5716 5.4407 6.1300 6.3000 6.1333 6.2878 6.8744 4.1138 0.1553 8.9031 0.0667 6.7147 26.3546 1.4600 13.9917 4.3162 6.9576 109.2061 1.7064 25.0285 6.3832 140.0598 0.0111 55.4587 32.0701 20.5011 20.8709 22.9493 25.8240 20.7621 14.8424 617.9531 4.5499 81.1682 21.9980 27.1179 0.1576 11.1508 2.3835 15.5248 8 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.24 0.22 -0.04 0.05 -0.22 0.04 0.05 0.00 0.00 -0.32 0.00 0.00 -0.42 0.00 0.00 -0.20 0.00 0.00 0.26 0.00 0.00 0.56 0.00 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