Gaussian 09 GINC-KIMIK2034 CBGUSER 000003366 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 125.0607032 0 1 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13962.inp" -scrdir="/scratch/" chk=000003366.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 000003366 1 2 3 4 5 6 7 8 9 10 11 12 13 19 16 14 14 14 12 12 12 12 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 5 5 6 7 9 7 8 6 8 10 6 12 13 8 9 7 9 11 1.3435 1.2322 1.381 1.396 1.0158 1.3665 1.0123 1.012 1.3856 1.2929 1.3379 1.4646 1.1012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 6 8 6 6 12 8 3 3 4 1 1 6 2 2 3 5 5 7 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 12 13 13 9 4 7 7 6 9 9 3 5 5 7 11 11 124.3268 117.043 118.6302 120.2325 119.2407 120.5268 117.9636 120.7618 116.7889 122.4494 124.4169 117.3589 118.2242 120.0335 121.7389 118.2275 124.4689 119.6114 115.9197 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 8 8 10 10 6 6 10 10 12 12 13 13 9 9 8 8 3 3 4 4 1 1 6 6 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 9 9 7 7 7 7 9 9 9 9 4 7 4 7 2 5 2 5 3 7 3 7 2 3 7 11 1 9 1 9 5 11 5 11 -179.9544 0.0297 0.0031 179.9872 179.9253 -0.0019 -0.0316 -179.9589 -179.9811 0.0358 -0.0405 179.9763 -179.9532 -0.0272 0.0294 179.9978 -179.9979 -0.0275 -0.0141 179.9563 179.9714 0.0019 -0.0012 -179.9707 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= 1953 NPrTT= 10354 LenC2= 1884 LenP2D= 7204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.22D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01636 0.01835 0.01849 0.01959 0.02110 0.02135 0.02135 0.02380 0.02564 0.06110 0.11134 0.14604 0.16054 0.16186 0.16689 0.19607 0.23316 0.24141 0.25234 0.25922 0.32701 0.33588 0.34731 0.43944 0.45219 0.45636 0.45683 0.46543 0.48955 0.53730 0.58218 0.66194 0.91095 RFO step: Lambda=-1.33676767D-06. 1 2 0.00053720 0.00000019 0.00000276 0.00000275 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.67780 2.37669 2.60297 2.77474 1.93729 2.59234 1.92396 1.92118 2.64515 2.55318 2.65766 2.66169 2.07392 2.17710 2.11619 1.98989 2.06745 2.13911 2.07662 2.07607 2.12524 2.01572 2.14222 2.04723 2.13673 2.09922 2.04578 2.20615 2.03125 2.16699 2.03993 2.07626 -3.14149 0.00008 0.00005 -3.14157 -3.14128 -0.00022 0.00036 3.14143 3.14155 -0.00002 -0.00008 3.14153 3.14118 0.00018 -0.00002 3.14140 -3.14155 0.00009 0.00002 -3.14152 3.14152 0.00010 -0.00013 -3.14154 -0.00028 0.00027 0.00011 0.00047 0.00006 0.00027 0.00003 0.00002 0.00000 -0.00023 0.00027 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00005 0.00017 -0.00017 -0.00001 0.00018 0.00009 0.00001 -0.00010 -0.00003 0.00022 -0.00018 0.00013 -0.00001 -0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00095 0.00002 0.00017 0.00034 -0.00002 0.00054 -0.00002 -0.00001 -0.00039 -0.00058 -0.00014 0.00031 0.00002 -0.00010 -0.00027 0.00037 0.00002 -0.00012 0.00011 0.00071 -0.00043 0.00038 0.00005 0.00107 -0.00060 -0.00046 0.00014 0.00040 -0.00051 -0.00002 0.00055 -0.00053 -0.00007 -0.00010 -0.00005 -0.00007 -0.00040 0.00027 -0.00042 0.00025 0.00001 0.00003 0.00000 0.00002 0.00045 -0.00030 0.00018 0.00001 0.00003 -0.00005 0.00001 -0.00007 -0.00008 0.00009 0.00001 0.00018 0.00004 0.00018 -0.00010 0.00140 0.00012 0.00007 0.00006 0.00004 -0.00023 0.00006 0.00062 -0.00025 0.00007 0.00009 0.00015 -0.00024 0.00010 0.00017 -0.00027 0.00007 -0.00018 -0.00016 0.00034 -0.00045 0.00052 -0.00007 -0.00050 0.00079 -0.00029 0.00037 -0.00032 -0.00005 -0.00010 -0.00005 -0.00003 0.00003 0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00002 0.00007 0.00000 0.00014 0.00009 -0.00026 0.00038 -0.00013 -0.00012 -0.00007 -0.00006 0.00030 -0.00036 0.00029 -0.00037 -0.00091 0.00020 0.00007 0.00174 0.00010 0.00061 0.00004 0.00003 -0.00062 -0.00053 0.00047 0.00006 0.00009 -0.00001 -0.00012 0.00013 0.00012 0.00004 -0.00016 0.00078 -0.00061 0.00023 0.00039 0.00062 -0.00008 -0.00053 -0.00037 0.00118 -0.00081 0.00035 0.00023 -0.00058 -0.00018 -0.00014 -0.00008 -0.00004 -0.00038 0.00034 -0.00047 0.00025 0.00005 0.00001 0.00006 0.00002 0.00059 -0.00021 -0.00009 0.00039 -0.00009 -0.00017 -0.00006 -0.00013 0.00022 -0.00027 0.00030 -0.00019 2.67689 2.37689 2.60304 2.77648 1.93739 2.59295 1.92400 1.92121 2.64453 2.55265 2.65813 2.66176 2.07401 2.17709 2.11607 1.99002 2.06757 2.13915 2.07646 2.07685 2.12463 2.01595 2.14261 2.04784 2.13665 2.09869 2.04541 2.20732 2.03045 2.16734 2.04016 2.07568 3.14151 -0.00006 -0.00003 3.14158 3.14153 0.00012 -0.00011 -3.14151 -3.14159 -0.00001 -0.00002 3.14156 -3.14142 -0.00004 -0.00011 -3.14140 3.14154 -0.00008 -0.00004 3.14153 -3.14145 -0.00017 0.00017 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000121 0.002073 0.000537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168126e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 5 5 6 7 9 7 8 6 8 10 6 12 13 8 9 7 9 11 1.417 1.2577 1.3774 1.4683 1.0252 1.3718 1.0181 1.0166 1.3998 1.3511 1.4064 1.4085 1.0975 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 6 8 6 6 12 8 3 3 4 1 1 6 2 2 3 5 5 7 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 8 10 10 12 13 13 9 4 7 7 6 9 9 3 5 5 7 11 11 124.7389 121.2487 114.0124 118.4563 122.5619 118.9818 118.9503 121.7673 115.4924 122.7402 117.2975 122.4258 120.2767 117.2148 126.403 116.3822 124.1595 116.8796 118.9609 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 8 8 10 10 6 6 10 10 12 12 13 13 9 9 8 8 3 3 4 4 1 1 6 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 9 9 7 7 7 7 9 9 9 4 7 4 7 2 5 2 5 3 7 3 7 2 3 7 11 1 9 1 9 5 11 5 180.0057 0.0045 0.0027 180.0015 180.018 -0.0124 0.0208 -180.0096 -180.0027 -0.0013 -0.0047 179.9967 -180.0235 0.0101 -0.001 -180.0111 180.0024 0.0053 0.0011 180.004 -180.0043 0.0059 -0.0074 -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|-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 0 125.0607032 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.340653 0.000000 3.588485 2.277944 0.000000 2.830765 4.665910 2.388477 0.000000 3.608417 2.287864 2.387184 4.197250 0.000000 2.372064 3.558693 1.381010 1.366469 2.831309 0.000000 1.343482 4.002172 2.315721 2.370437 2.441312 1.337876 0.000000 4.108717 1.232154 1.396045 3.692706 1.385603 2.455713 2.771553 0.000000 2.399728 3.429996 2.653593 3.689095 1.292855 2.405925 1.464639 2.295946 0.000000 4.410795 2.505585 1.015768 2.555992 3.302151 2.052937 3.223017 2.083186 3.669109 0.000000 2.571422 4.350681 3.753335 4.548387 2.071515 3.369791 2.183560 3.307803 1.101236 4.769077 0.000000 2.547294 5.571890 3.304321 1.012316 4.804887 2.070032 2.606465 4.519076 4.057327 3.563526 4.736902 0.000000 3.840799 4.750529 2.585035 1.011957 4.756076 2.059670 3.270700 3.979683 4.465583 2.336148 5.408176 1.757707 0.000000 3.1304596 1.4096881 0.9719886 -10.03029 -10.02434 -9.99233 -9.96348 -1.15855 -0.99016 -0.93461 -0.88320 -0.85073 -0.73401 -0.63936 -0.62441 -0.56414 -0.54140 -0.51403 -0.49238 -0.47323 -0.45360 -0.41727 -0.40760 -0.36449 -0.36169 -0.34945 -0.30532 -0.26475 -0.21924 -0.21230 -0.19926 -0.08004 -0.02175 0.00645 0.02122 0.06882 0.07974 0.10027 0.13128 0.15418 0.16354 0.20235 0.22589 0.22717 0.23583 0.25845 0.28392 0.30633 0.31108 0.31855 0.32587 0.33411 0.36250 0.38913 0.40502 0.41289 0.44513 0.47219 0.50892 0.52280 0.53227 0.55852 0.60152 0.60697 0.65596 0.66809 0.71930 0.75713 0.77710 0.80225 0.80743 0.84970 0.86477 0.87766 0.90434 0.92812 0.94963 0.97881 1.02548 1.06698 1.09133 1.16536 1.29189 1.36665 1.46254 1.64653 1.93269 22.25484 22.42064 22.52768 22.63502 31.39763 31.46502 31.51303 41.54922 52.97027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30737 -18.72853 -14.07489 -14.06304 -14.00015 -10.03029 -10.02434 -9.99233 -9.96348 -1.15855 -0.99016 -0.93461 -0.88320 -0.85073 -0.73401 -0.63936 -0.62441 -0.56414 -0.54140 -0.51403 -0.49238 -0.47323 -0.45360 -0.41727 -0.40760 -0.36449 -0.36169 -0.34945 -0.30532 -0.26475 -0.21924 -0.21230 -0.19926 -0.08004 -0.02175 0.00645 0.02122 0.06882 0.07974 0.10027 0.13128 0.15418 0.16354 0.20235 0.22589 0.22717 0.23583 0.25845 0.28392 0.30633 0.31108 0.31855 0.32587 0.33411 0.36250 0.38913 0.40502 0.41289 0.44513 0.47219 0.50892 0.52280 0.53227 0.55852 0.60152 0.60697 0.65596 0.66809 0.71930 0.75713 0.77710 0.80225 0.80743 0.84970 0.86477 0.87766 0.90434 0.92812 0.94963 0.97881 1.02548 1.06698 1.09133 1.16536 1.29189 1.36665 1.46254 1.64653 1.93269 22.25484 22.42064 22.52768 22.63502 31.39763 31.46502 31.51303 41.54922 52.97027 0.57957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.13754 0.00714 -0.01144 0.00113 -0.00801 0.03174 0.00586 -0.02048 0.01071 -0.03463 0.00681 -0.00129 -0.02018 -0.00001 0.00018 0.00000 -0.00167 0.00000 -0.00023 0.00000 0.00000 -0.00247 -0.00005 0.00000 -0.00001 0.00000 -0.01803 -0.03240 -0.00757 0.00000 0.03570 -0.01135 -0.00570 0.00291 0.01286 0.00004 -0.00787 0.00288 -0.00517 -0.01068 0.00003 -0.00707 0.00001 0.00783 0.00751 0.00802 0.00001 0.01304 0.01109 -0.00983 0.00001 -0.01683 -0.00434 0.00000 -0.00109 -0.02097 0.00525 -0.00002 0.00124 -0.00333 -0.00381 -0.00003 -0.00207 -0.00306 -0.00031 -0.00022 -0.00329 0.00001 -0.00658 0.00473 0.00638 0.00954 -0.00539 -0.00132 0.00206 0.00329 -0.00106 -0.00234 0.01091 0.15209 0.00021 0.00023 -0.00043 0.00135 -0.00003 -0.00023 0.00006 -0.00183 -1.73507 0.46067 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.18228 0.00948 -0.01528 0.00157 -0.01067 0.04251 0.00776 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-0.03150 0.01367 -0.12265 0.00983 -0.00004 0.05734 0.00000 0.01831 -0.00003 -0.04990 0.00000 -0.00002 0.02986 0.00316 -0.00005 0.00028 0.00017 -1.12909 0.27172 -1.25492 0.00286 -1.04764 -0.24566 -0.29387 -0.32943 0.78722 0.00407 -0.73420 0.10584 0.53765 -0.50728 0.00238 -0.44734 -0.00091 -0.41360 0.20094 -0.03676 -0.00012 -0.44918 0.08498 0.23966 -0.00078 -0.29840 -0.09323 0.00051 0.17550 0.11856 -0.40975 -0.00104 0.47470 -1.92825 0.43685 0.00624 0.38387 0.00851 1.29819 0.53124 1.31914 -0.00073 -0.32096 1.02704 -0.75727 0.23585 -0.26287 0.11365 0.11988 -0.15303 -0.19344 -0.63933 -0.05671 -0.03927 -0.03087 -0.05546 -0.03643 -0.03281 -0.02333 -0.00081 0.01285 -0.00752 0.00006 1 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13092 0.86137 1.02366 0.90687 1.15322 1.37687 1.41435 0.33904 0.46854 0.49600 1.13247 0.85924 0.97329 0.83306 1.06640 1.30073 1.03434 0.22931 0.41278 0.37180 1.15910 0.83113 0.83170 0.70000 0.97006 1.00223 1.17711 0.06182 0.21762 0.45931 1.15898 0.83145 0.81256 0.73621 0.98209 0.96761 1.22784 0.21159 0.18265 0.54398 1.15971 0.83031 0.89427 0.70293 1.06326 1.02106 0.87628 0.04830 0.08711 0.28265 1.17427 0.81427 0.77436 0.13401 0.83957 0.93211 0.83571 -0.04718 0.02976 0.17540 1.17412 0.81429 0.75561 0.25306 0.72415 0.92376 0.96954 0.02829 -0.02017 0.22165 1.17438 0.81433 0.79296 0.16826 0.87174 0.87437 0.80226 0.09415 0.24166 0.16925 1.17442 0.81413 0.77389 0.50330 0.89499 0.96538 0.73176 0.10187 0.16316 0.21074 0.49094 0.17672 0.50996 0.24444 0.48549 0.15922 0.49339 0.18103 6.3443 -4.6101 0.0023 7.8424 -64.7002 -39.5560 -51.8302 -3.7883 -0.0049 -0.0025 -12.6714 12.4728 0.1986 -3.7883 -0.0049 -0.0025 60.6025 -22.2018 0.0032 15.2172 -14.9131 0.0147 -2.7270 3.9113 0.0045 -0.0017 -902.5705 -329.3320 -48.4158 -47.8826 -0.0405 2.0437 -0.0156 0.0053 -0.0002 -203.9196 -143.9794 -88.0364 -0.0005 -0.0004 8.3020 0 0 0 0 0 0 0 0 0 0 0 0 0 125.0607032 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.489377 0.000000 3.644228 2.329565 0.000000 2.800139 4.730285 2.401831 0.000000 3.731235 2.372892 2.437593 4.249585 0.000000 2.411177 3.614437 1.377434 1.371808 2.877819 0.000000 1.417033 4.072657 2.354296 2.438558 2.438523 1.406373 0.000000 4.237125 1.257692 1.468327 3.775302 1.399751 2.521572 2.820133 0.000000 2.476349 3.557623 2.709480 3.713317 1.351083 2.441150 1.408507 2.369722 0.000000 4.500016 2.467405 1.025172 2.647379 3.329484 2.100803 3.305717 2.105248 3.731605 0.000000 2.710023 4.452999 3.806885 4.598491 2.090609 3.427351 2.164561 3.351294 1.097471 4.829017 0.000000 2.438066 5.626388 3.307026 1.018115 4.823609 2.061406 2.633317 4.580340 4.031157 3.655189 4.741967 0.000000 3.816340 4.875581 2.662763 1.016645 4.867892 2.101581 3.367626 4.129003 4.540844 2.501105 5.496154 1.753045 0.000000 3.0759792 1.3416757 0.9341985 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 10354 LenC2= 1880 LenP2D= 7154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.43D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -493.364284716981 -492.624004576067 0.740280140914 -493.184251655082 -0.560247079016 -493.545553817215 -0.361302162133 -493.551374409583 -0.005820592368 -493.555589963226 -0.004215553643 -493.555984620209 -0.000394656983 -493.556135229803 -0.000150609594 -493.556165626044 -0.000030396242 -493.556171833848 -0.000006207804 -493.556172557274 -0.000000723425 -493.556144861595 0.000027695679 -493.556144968256 -0.000000106661 -493.556144899093 0.000000069163 -493.556144999010 -0.000000099917 -493.556145002156 -0.000000003146 -493.556145002271 -0.000000000115 -493.556145002346 -0.000000000076 -493.556145002357 -0.000000000010 -493.556145002 19 4.921506151491e+02 -2.036907809143e+03 6.119176772360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49603569e+00 -1.81374370e+00 9.13591217e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 9 8 7 7 7 6 6 6 6 1 1 1 1 0.051186430 0.008416111 -0.000012037 -0.041554090 -0.021077373 0.000042509 0.025062695 -0.017443260 0.000030952 -0.003709590 -0.012940648 0.000019870 -0.025728423 0.009175382 0.000074375 0.003517770 -0.034794761 -0.000000935 -0.057783527 0.067517293 0.000014908 -0.009376278 0.012068576 -0.000150897 0.060863427 0.000181149 -0.000018469 -0.009433744 -0.004427047 0.000001900 -0.001432608 -0.000281507 0.000005730 0.003252751 -0.000181874 -0.000004330 0.005135187 -0.006212043 -0.000003577 0.067517293 0.022626569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.573502644443 -493.573561789033 -0.000059144590 -493.573561012787 0.000000776246 -493.573562327727 -0.000001314941 -493.573562559363 -0.000000231635 -493.573562597170 -0.000000037807 -493.573562597917 -0.000000000747 -493.573562598314 -0.000000000397 -493.573562598334 -0.000000000020 -493.573562598339 -0.000000000005 -493.573562598 10 4.914633132304e+02 -2.019609273995e+03 6.037493225400e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 939524096 MDV= 927707007 LenX= 927707007 LenY= 927696962 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= 4851 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301148 -18.736830 -14.077523 -14.072644 -14.004104 -10.045782 -10.030164 -10.001238 -9.968818 -1.126005 -0.973499 -0.929863 -0.873711 -0.840281 -0.729868 -0.642045 -0.613804 -0.563381 -0.533533 -0.506259 -0.488122 -0.467489 -0.441026 -0.415216 -0.391346 -0.359794 -0.358572 -0.353654 -0.300843 -0.269027 -0.223325 -0.215930 -0.201742 -0.089215 -0.033748 -0.005954 0.013455 0.062196 0.064306 0.074313 0.118666 0.137246 0.151122 0.191888 0.218776 0.227934 0.228572 0.263311 0.270477 0.306558 0.308568 0.314720 0.319678 0.338760 0.346400 0.371588 0.390832 0.402585 0.413589 0.466499 0.497003 0.509020 0.519108 0.529309 0.566673 0.608379 0.650537 0.672272 0.713885 0.739957 0.773091 0.794904 0.815835 0.831337 0.855484 0.871938 0.894566 0.941599 0.944185 0.970142 1.014074 1.041804 1.088604 1.182806 1.293176 1.361622 1.456597 1.643467 1.909306 22.240435 22.399295 22.514942 22.613789 31.388740 31.458380 31.505919 41.540696 52.961084 37.168297 29.117591 22.044398 22.046411 22.046040 15.957649 15.959220 15.956286 15.955312 3.670371 2.166207 2.212299 2.081178 2.082280 2.023930 1.691845 1.813636 1.516380 1.956058 1.918051 1.627771 2.189268 1.409224 1.674757 2.346403 2.968041 1.555585 2.470693 1.720606 1.889678 2.240871 2.181727 2.073594 1.847699 2.156613 2.222319 1.504561 1.568274 2.333132 2.021460 2.105694 1.685605 2.291457 1.105925 1.694112 1.204379 1.260916 1.943926 1.683647 1.531285 1.393868 2.358137 1.307982 2.164902 2.054343 2.579856 1.438397 2.331968 2.325071 2.011431 2.735785 3.411626 3.341085 2.063456 2.373456 2.193485 2.207175 2.063656 2.639564 2.885995 2.634197 2.764120 2.915787 2.876322 2.754476 2.833394 3.321792 2.976120 2.784973 2.776597 2.878226 2.662671 3.211655 2.835181 3.396429 3.763321 3.905770 5.125540 6.411159 57.405870 57.396983 57.401064 57.390261 80.073315 80.073209 80.071011 105.846631 135.434523 4.914633132304D+02 PT312S 2017-04-12T15:51:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N N N C C C C H H H H -0.170849 -0.213422 -0.410091 -0.654957 0.034116 0.337713 0.155693 -0.003373 -0.333642 0.332345 0.245601 0.355288 0.325577 0.00000 -10.04578 -10.03016 -10.00124 -9.96882 -1.12601 -0.97350 -0.92986 -0.87371 -0.84028 -0.72987 -0.64204 -0.61380 -0.56338 -0.53353 -0.50626 -0.48812 -0.46749 -0.44103 -0.41522 -0.39135 -0.35979 -0.35857 -0.35365 -0.30084 -0.26903 -0.22332 -0.21593 -0.20174 -0.08922 -0.03375 -0.00595 0.01346 0.06220 0.06431 0.07431 0.11867 0.13725 0.15112 0.19189 0.21878 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13099 0.86133 1.02535 0.91847 1.10451 1.39492 1.41459 0.35870 0.49113 0.50853 1.13253 0.85919 0.97607 0.84870 1.05990 1.27176 1.04581 0.24813 0.40666 0.38479 1.15921 0.83107 0.83271 0.73125 0.96084 0.99493 1.15130 0.06949 0.24020 0.46008 1.15900 0.83143 0.81472 0.73875 0.98202 0.97066 1.21322 0.21416 0.18375 0.53172 1.15980 0.83029 0.89330 0.74301 1.01489 1.01187 0.89002 0.06418 0.10448 0.30613 1.17438 0.81429 0.77868 0.18045 0.83666 0.91847 0.80413 -0.04259 0.02555 0.17146 1.17427 0.81426 0.76000 0.29367 0.69412 0.90374 0.96345 0.01294 -0.02966 0.23446 1.17454 0.81433 0.79495 0.20621 0.84435 0.85148 0.78789 0.08072 0.22461 0.17776 1.17442 0.81419 0.77088 0.49555 0.87858 0.97293 0.73709 0.10053 0.14909 0.21757 0.48545 0.18230 0.50887 0.23612 0.48236 0.15715 0.48879 0.17802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N N N C C C C H H H H -0.208531 -0.233535 -0.431073 -0.639426 -0.017971 0.338511 0.178747 0.043162 -0.310824 0.332255 0.255004 0.360496 0.333185 0.00000 2.50027566e+00 -1.89597943e+00 -2.05844594e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3551 -4.8191 -0.0005 7.9756 -65.3761 -38.9717 -52.2934 -4.4470 0.0020 -0.0002 -13.1624 13.2420 -0.0796 -4.4470 0.0020 -0.0002 60.5105 -23.2358 0.0097 17.8279 -16.4461 -0.0018 -2.3166 3.6189 0.0038 -0.0004 -952.3474 -328.5488 -49.2072 -55.6593 0.0392 -2.8377 0.0012 0.0258 0.0081 -209.0994 -151.0106 -89.9985 0.0087 0.0092 7.4980 0 -493.5735626 8.017E-9 2.004E-4 -9.78589,9.8451062,-0.0592162,-3.3062142,0.0015039,-0.0001564 C01 [X(C4H4F1N3O1)] 2.5002757 -1.8959794 -0.0002058 @ -0.000278486 -0.000043902 0.000001133 -0.000217090 -0.000189105 -0.000029865 0.000288720 -0.000321341 -0.000017554 0.000025979 -0.000241273 0.000000619 0.000434409 -0.000022494 -0.000019394 -0.000058311 0.000114781 -0.000005907 0.000428765 0.000405320 0.000005241 -0.000370392 0.000541602 0.000076489 -0.000365628 -0.000147113 -0.000020538 -0.000008504 -0.000058103 0.000001084 0.000056250 0.000015145 0.000008447 0.000033042 -0.000026506 0.000001137 0.000031246 -0.000027012 -0.000000892 125.0607032 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000003366 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H4FN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.0607032 0 1 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14364.inp" -scrdir="/scratch/" chk=000003366-Freq.chk nprocshared=4 mem=7GB #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 000003366 1 2 3 4 5 6 7 8 9 10 11 12 13 19 16 14 14 14 12 12 12 12 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000199 0.002507 0.000824 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.702332e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.8230717402 98 232 98 33 33 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 0 125.0607032 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; 0.000000 5.489377 0.000000 3.644228 2.329565 0.000000 2.800139 4.730286 2.401831 0.000000 3.731235 2.372893 2.437593 4.249586 0.000000 2.411177 3.614438 1.377434 1.371808 2.877819 0.000000 1.417033 4.072657 2.354295 2.438558 2.438523 1.406373 0.000000 4.237125 1.257693 1.468327 3.775302 1.399752 2.521572 2.820133 0.000000 2.476349 3.557624 2.709479 3.713317 1.351084 2.441150 1.408507 2.369723 0.000000 4.500016 2.467405 1.025172 2.647379 3.329484 2.100803 3.305717 2.105248 3.731605 0.000000 2.710023 4.452999 3.806884 4.598491 2.090609 3.427351 2.164561 3.351294 1.097471 4.829017 0.000000 2.438066 5.626388 3.307026 1.018114 4.823608 2.061406 2.633316 4.580339 4.031157 3.655188 4.741967 0.000000 3.816340 4.875581 2.662763 1.016645 4.867893 2.101581 3.367626 4.129002 4.540844 2.501105 5.496154 1.753044 0.000000 C4H4FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 125.0607032 AuxInfo=1/0/N:9,7,6,8,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,7.2,9.1/rA:13FO1NNN2C3C3C3C3HHHH/rB:;;;;s3s4;s1s6;s2s3s5;s5s7;s3;s9;s4;s4;/rC:;;;;;;;;;;;;; 3.0759790 1.3416758 0.9341985 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= 1953 NPrTT= 10354 LenC2= 1880 LenP2D= 7154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.43D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 96 96 96 96 96 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -493.377273797651 -493.283564797933 0.093708999718 -493.338208139766 -0.054643341833 -493.206745808677 0.131462331089 -493.567504855054 -0.360759046377 -493.566391820844 0.001113034210 -493.571819239015 -0.005427418171 -493.573584706961 -0.001765467946 -493.573645666045 -0.000060959084 -493.573653598572 -0.000007932527 -493.573561875268 0.000091723304 -493.573558989602 0.000002885666 -493.573562228444 -0.000003238841 -493.573562295907 -0.000000067463 -493.573562316887 -0.000000020980 -493.573562318606 -0.000000001719 -493.573562318622 -0.000000000016 -493.573562318648 -0.000000000026 -493.573562318654 -0.000000000006 -493.573562319 19 4.914633124844e+02 -2.019609259920e+03 6.037493133771e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12725135. 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= 4851 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= 5.11D-15 2.38D-09 XBig12= 3.14D+02 1.23D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 1.12D+02 2.58D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 4.26D-01 9.00D-02. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 3.96D-04 3.13D-03. 34 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 1.28D-07 4.52D-05. 7 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 1.59D-11 5.24D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 2.89D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 199 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.624 4.868 79.241 0.005 -0.002 28.747 237.517 15.644 167.553 0.018 -0.005 40.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.200S 2017-04-12T15:52:14.000+02:00 -24.30115 -18.73683 -14.07752 -14.07264 -14.00410 -10.04578 -10.03016 -10.00124 -9.96882 -1.12601 -0.97350 -0.92986 -0.87371 -0.84028 -0.72987 -0.64205 -0.61380 -0.56338 -0.53353 -0.50626 -0.48812 -0.46749 -0.44103 -0.41522 -0.39135 -0.35979 -0.35857 -0.35365 -0.30084 -0.26903 -0.22332 -0.21593 -0.20174 -0.08922 -0.03375 -0.00595 0.01346 0.06220 0.06431 0.07431 0.11867 0.13725 0.15112 0.19189 0.21878 0.22794 0.22857 0.26331 0.27048 0.30656 0.30856 0.31472 0.31968 0.33876 0.34640 0.37159 0.39083 0.40259 0.41359 0.46650 0.49700 0.50902 0.51911 0.52931 0.56668 0.60838 0.65054 0.67228 0.71389 0.73996 0.77309 0.79490 0.81583 0.83134 0.85548 0.87194 0.89457 0.94160 0.94418 0.97014 1.01407 1.04180 1.08860 1.18280 1.29318 1.36162 1.45660 1.64347 1.90931 22.24043 22.39930 22.51494 22.61379 31.38874 31.45838 31.50592 41.54070 52.96108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O N N N C C C C H H H H -0.208527 -0.233534 -0.431081 -0.639410 -0.017972 0.338508 0.178743 0.043155 -0.310822 0.332256 0.255006 0.360494 0.333183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O N N N C C C C -0.208527 -0.233534 -0.098825 0.054267 -0.017972 0.338508 0.178743 0.043155 -0.055815 0.00000 2.47757029e+00 1.92554823e+00 2.05858132e-04 9.76235587e+01 4.86802412e+00 7.92409234e+01 5.05549317e-03 -2.03368962e-03 2.87466256e+01 -8.3329 -0.0004 0.0006 0.0012 13.1715 13.3765 104.5404 186.1748 257.3991 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 104.5360 186.1728 257.3972 286.9380 341.3750 358.9300 421.8029 438.9843 520.2364 532.8377 573.9888 650.3516 675.7813 720.8039 755.4322 757.9485 871.5414 920.6417 1002.4708 1046.9246 1175.3644 1296.7602 1317.9811 1354.4800 1461.9387 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