Gaussian 09 GINC-KIMIK2068 CBGUSER 000138496 EM64L-G09RevD.01 12-Jul-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 102.0736 0 1 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3712.inp" -scrdir="/scratch/" chk=000138496.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 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 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 R14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 4 5 6 7 8 7 9 10 8 11 12 13 14 15 1.4624 1.4625 1.4624 1.1604 1.1604 1.4663 1.0978 1.0971 1.4664 1.0971 1.0976 1.0955 1.0968 1.0955 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 1 1 1 7 7 9 1 1 1 8 8 11 1 1 1 13 13 14 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 110.46 110.4559 110.4564 111.6396 111.1472 109.5136 109.4806 107.9955 106.9009 111.631 109.5141 111.1469 107.9961 109.4803 106.9099 112.0473 112.1396 112.0543 108.0137 104.1597 108.0084 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 A22 A23 A24 A25 2 3 2 3 7 8 7 8 4 5 4 5 15 13 15 13 -1 -1 -2 -2 180.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1732 179.8993 180.0997 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 15 -177.5026 59.9403 -57.9504 59.9976 -62.5595 179.5498 177.4984 57.9506 -59.9513 -60.0021 -179.5499 62.5482 -177.08 61.2535 -60.4112 60.4181 -61.2485 177.0869 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 67 100 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 15 15 15 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= 10059 LenC2= 1883 LenP2D= 7106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.94D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00866 0.00866 0.01211 0.01215 0.02043 0.06483 0.07080 0.07141 0.07352 0.07554 0.07680 0.07746 0.08675 0.14258 0.15472 0.16000 0.16000 0.16000 0.16162 0.16198 0.17585 0.17881 0.22309 0.23217 0.33888 0.33940 0.33962 0.34003 0.34143 0.34185 0.34973 0.35485 0.36179 0.36663 0.36687 0.40971 1.26266 1.27538 RFO step: Lambda=-7.89924386D-07. 1 2 3 0.00175775 0.00000204 0.00000000 0.00000154 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.80273 2.80273 2.80139 2.25232 2.25232 2.79182 2.11804 2.09133 2.79182 2.09133 2.11804 2.08265 2.11084 2.08265 1.92676 1.97942 1.97942 1.95273 1.97453 1.90204 1.87662 1.88296 1.87117 1.95273 1.90204 1.97453 1.88296 1.87662 1.87116 1.90603 1.97225 1.90604 1.89681 1.88391 1.89682 3.15623 3.15650 3.12626 3.15740 -2.96061 1.19976 -0.87987 1.07928 -1.04354 -3.12316 2.96058 0.87984 -1.19977 -1.07930 3.12314 1.04353 -3.06185 1.10797 -1.00540 1.00539 -1.10797 3.06184 -0.00018 -0.00017 -0.00024 0.00032 0.00032 0.00002 0.00009 0.00015 0.00002 0.00015 0.00009 0.00013 0.00015 0.00013 0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00006 -0.00002 -0.00007 -0.00006 0.00007 0.00006 0.00002 -0.00007 -0.00003 -0.00006 0.00007 0.00005 0.00007 -0.00004 -0.00013 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00004 -0.00022 -0.00022 -0.00013 -0.00017 -0.00016 0.00004 -0.00010 -0.00004 0.00004 -0.00004 -0.00010 0.00001 0.00001 0.00001 0.00063 -0.00011 -0.00011 0.00003 0.00012 0.00018 0.00013 -0.00028 -0.00021 0.00003 0.00018 0.00012 -0.00028 0.00013 -0.00021 0.00040 0.00005 0.00040 -0.00012 -0.00064 -0.00012 0.00012 0.00016 0.00009 -0.00002 0.00089 0.00061 0.00068 0.00060 0.00032 0.00038 -0.00089 -0.00067 -0.00061 -0.00060 -0.00038 -0.00031 0.00050 0.00034 0.00019 -0.00019 -0.00035 -0.00050 -0.00052 -0.00052 -0.00061 0.00032 0.00032 0.00012 0.00028 0.00043 0.00012 0.00043 0.00027 0.00035 0.00039 0.00035 0.00026 0.00025 0.00024 0.00018 0.00018 0.00028 -0.00006 -0.00022 -0.00041 0.00022 0.00028 0.00017 -0.00021 -0.00012 -0.00040 0.00020 0.00030 0.00020 -0.00003 -0.00069 -0.00003 0.00054 -0.00132 -0.00159 -0.00184 0.00115 0.00097 0.00118 0.00039 0.00021 0.00042 -0.00109 -0.00115 -0.00096 -0.00033 -0.00039 -0.00019 0.00069 0.00039 0.00008 -0.00010 -0.00040 -0.00071 -0.00074 -0.00074 -0.00074 0.00016 0.00016 0.00016 0.00018 0.00039 0.00016 0.00039 0.00017 0.00036 0.00040 0.00036 0.00089 0.00014 0.00013 0.00021 0.00030 0.00046 0.00007 -0.00050 -0.00062 0.00024 0.00046 0.00029 -0.00049 0.00001 -0.00060 0.00060 0.00034 0.00060 -0.00015 -0.00134 -0.00015 0.00066 -0.00116 -0.00150 -0.00186 0.00204 0.00158 0.00185 0.00099 0.00052 0.00080 -0.00198 -0.00182 -0.00157 -0.00092 -0.00077 -0.00051 0.00119 0.00073 0.00027 -0.00029 -0.00075 -0.00121 2.80199 2.80199 2.80065 2.25248 2.25248 2.79198 2.11822 2.09172 2.79198 2.09173 2.11821 2.08301 2.11124 2.08301 1.92765 1.97956 1.97955 1.95294 1.97483 1.90249 1.87669 1.88246 1.87055 1.95298 1.90250 1.97483 1.88247 1.87664 1.87055 1.90663 1.97259 1.90663 1.89667 1.88258 1.89667 3.15688 3.15534 3.12476 3.15554 -2.95856 1.20134 -0.87801 1.08027 -1.04301 -3.12236 2.95860 0.87802 -1.20134 -1.08023 3.12238 1.04302 -3.06066 1.10870 -1.00513 1.00511 -1.10872 3.06063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000096 0.007545 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.197397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 4 5 6 7 8 7 9 10 8 11 12 13 14 15 1.4831 1.4831 1.4824 1.1919 1.1919 1.4774 1.1208 1.1067 1.4774 1.1067 1.1208 1.1021 1.117 1.1021 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 1 1 1 7 7 9 1 1 1 8 8 11 1 1 1 13 13 14 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 6 7 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 110.3953 113.4124 113.4124 111.8834 113.1322 108.9786 107.5223 107.8857 107.2099 111.8833 108.9788 113.1323 107.8857 107.5227 107.2093 109.2077 113.0016 109.2078 108.6794 107.9403 108.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A22 A23 A24 2 3 2 7 8 7 4 5 4 15 13 15 -1 -1 -2 180.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.854 179.1214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 9 10 7 9 10 8 11 12 8 11 12 13 14 15 13 14 -169.6302 68.7411 -50.4126 61.8383 -59.7904 -178.9441 169.629 50.4113 -68.7418 -61.8395 178.9428 59.7897 -175.4308 63.4822 -57.605 57.6048 -63.4822 -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 0 0 102.0736 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.447022 0.000000 3.447032 6.780400 0.000000 1.462380 2.626700 4.815628 0.000000 1.462455 4.815655 2.626800 2.402600 0.000000 1.462417 3.628440 3.628469 2.402509 2.402578 0.000000 2.422845 1.160379 5.847290 1.466325 3.713290 2.861592 0.000000 2.422845 5.847285 1.160404 3.713260 1.466400 2.861592 4.844000 0.000000 2.121774 3.165944 5.173035 1.097756 2.671214 2.692080 2.104468 4.047927 0.000000 2.100966 3.143201 5.099897 1.097116 2.630378 3.354983 2.085133 3.983803 1.763233 0.000000 2.101038 5.099941 3.143280 2.630409 1.097116 3.355045 3.983841 2.085205 2.996771 2.378800 0.000000 2.121726 5.172971 3.165950 2.671254 1.097613 2.691994 4.047903 2.104422 2.468400 2.996825 1.763222 0.000000 2.131070 4.538799 2.980202 3.372537 2.687352 1.095478 3.848297 2.537129 3.712207 4.209823 3.689401 3.084399 0.000000 2.133185 4.056380 4.056433 2.695826 2.695843 1.096764 3.269148 3.269148 2.519794 3.700031 3.700054 2.519708 1.773715 0.000000 2.131180 2.980249 4.538863 2.687361 3.372695 1.095510 2.537225 3.848361 3.084556 3.689437 4.209994 3.712181 1.728400 1.773681 0.000000 6.6827721 0.9658740 0.8994744 -9.96332 -9.96330 -9.93164 -0.91088 -0.86925 -0.86402 -0.73689 -0.69537 -0.61396 -0.51775 -0.48964 -0.48255 -0.45779 -0.43335 -0.40546 -0.38283 -0.35581 -0.32847 -0.31996 -0.31908 -0.31596 -0.31506 -0.31248 -0.21216 -0.04797 -0.01884 -0.01252 -0.01131 0.04628 0.07267 0.08861 0.10209 0.11314 0.11534 0.13498 0.14074 0.15031 0.16887 0.17772 0.19864 0.21272 0.22700 0.24278 0.26601 0.27293 0.30039 0.31859 0.32601 0.34277 0.34939 0.35307 0.36398 0.39731 0.43222 0.44499 0.45936 0.48756 0.53408 0.57566 0.59386 0.60885 0.63066 0.74004 0.74913 0.77938 0.82746 0.83614 0.89227 0.91023 0.93484 0.98941 1.00640 1.05097 1.10342 1.11692 1.11900 1.25170 1.27112 1.30167 1.30851 1.49482 22.40278 22.48855 22.56923 22.58122 22.62017 31.46800 31.47774 31.49756 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 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 -14.04081 -14.02999 -14.02999 -9.99128 -9.99127 -9.96332 -9.96330 -9.93164 -0.91088 -0.86925 -0.86402 -0.73689 -0.69537 -0.61396 -0.51775 -0.48964 -0.48255 -0.45779 -0.43335 -0.40546 -0.38283 -0.35581 -0.32847 -0.31996 -0.31908 -0.31596 -0.31506 -0.31248 -0.21216 -0.04797 -0.01884 -0.01252 -0.01131 0.04628 0.07267 0.08861 0.10209 0.11314 0.11534 0.13498 0.14074 0.15031 0.16887 0.17772 0.19864 0.21272 0.22700 0.24278 0.26601 0.27293 0.30039 0.31859 0.32601 0.34277 0.34939 0.35307 0.36398 0.39731 0.43222 0.44499 0.45936 0.48756 0.53408 0.57566 0.59386 0.60885 0.63066 0.74004 0.74913 0.77938 0.82746 0.83614 0.89227 0.91023 0.93484 0.98941 1.00640 1.05097 1.10342 1.11692 1.11900 1.25170 1.27112 1.30167 1.30851 1.49482 22.40278 22.48855 22.56923 22.58122 22.62017 31.46800 31.47774 31.49756 0.59307 0.00006 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.10187 0.00003 0.03228 0.00000 -0.02698 0.05984 -0.02976 0.00000 -0.00855 -0.00001 0.00000 -0.01101 0.00142 -0.00001 0.01750 0.00001 -0.00221 0.00105 0.00000 0.00000 -0.03730 -0.04474 0.00481 0.00000 0.00000 -0.00185 -0.00002 0.04067 0.02124 0.00001 -0.03463 0.02981 0.00005 0.00857 -0.00003 -0.02058 0.00000 0.00570 0.00000 -0.00837 -0.00004 0.02752 0.00000 0.02065 0.02460 -0.00001 -0.04747 0.00005 -0.01184 0.03441 0.00000 0.00001 0.00368 0.00000 0.02199 -0.01182 0.00000 -0.01928 0.00000 -0.00002 -0.01751 0.00567 -0.01132 -0.00002 0.01412 -0.00002 -0.01627 -0.00002 0.00374 -0.03307 -0.00003 0.00019 -0.02729 0.00000 0.02562 0.05702 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0.03180 -0.02694 -0.06129 -0.40984 0.38717 -0.35103 -0.22439 -0.66918 -0.60395 -0.62036 -0.88764 0.08882 0.19943 -0.25739 -0.97201 1.04974 0.53566 -0.42252 -0.38110 0.02016 -0.44658 -0.63509 -0.18185 0.43662 -0.71374 -1.01938 -0.17200 -1.18384 0.65086 -0.64921 0.40395 0.24413 -0.50066 -0.03663 0.07039 0.07477 0.38639 -0.42912 -0.44426 -1.05488 -0.62412 0.06938 -0.01394 -0.55003 -1.28265 0.30992 -0.14361 0.35163 -1.27715 1.67413 -1.56767 -0.57785 -0.85623 0.31179 -0.49683 -0.27938 -0.08901 0.05781 -0.16004 0.06309 -0.01056 0.02974 0.02383 -0.02693 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15939 0.83084 0.83872 0.73590 0.87108 0.91603 1.23229 0.05580 0.03727 0.37625 1.16039 0.82962 0.95138 0.73493 1.00651 0.87953 0.84768 0.16463 0.19399 0.20570 1.16039 0.82962 0.95138 0.73494 1.00648 0.87953 0.84767 0.16464 0.19400 0.20570 1.17423 0.81421 0.73622 0.62208 0.80892 0.91402 0.96543 0.02532 0.12288 0.18799 1.17423 0.81421 0.73624 0.62209 0.80888 0.91400 0.96547 0.02534 0.12288 0.18798 1.17420 0.81432 0.73115 0.71111 0.97888 0.83417 0.90279 0.24823 0.10506 0.17063 1.17459 0.81372 0.78398 0.30336 0.90870 0.83143 0.80063 0.15028 0.19363 0.19570 1.17459 0.81372 0.78398 0.30342 0.90867 0.83142 0.80062 0.15028 0.19364 0.19570 0.51179 0.25991 0.51045 0.22437 0.51045 0.22437 0.51184 0.25979 0.51319 0.21564 0.51674 0.28510 0.51318 0.21566 -0.0002 -3.2526 -2.9222 4.3725 -74.3218 -42.3800 -47.5345 0.0004 0.0008 -1.1202 -19.5763 12.3655 7.2109 0.0004 0.0008 -1.1202 -0.0022 -3.2338 4.6333 -0.0002 -26.1269 -15.0397 0.0003 -2.2196 2.9675 -0.0002 -1782.6407 -199.9775 -102.7815 -0.0027 0.0117 0.0008 -2.0015 0.0059 3.8979 -261.7628 -245.7537 -52.9934 -10.1454 0.0014 0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.512941 0.000000 3.513146 6.878553 0.000000 1.483142 2.669101 4.886600 0.000000 1.483139 4.886444 2.669093 2.435690 0.000000 1.482433 3.781401 3.781623 2.478825 2.478823 0.000000 2.452691 1.191877 5.914793 1.477369 3.750616 2.974705 0.000000 2.452686 5.914523 1.191876 3.750613 1.477368 2.974712 4.879312 0.000000 2.182210 3.184428 5.379024 1.120816 2.812657 2.795461 2.106165 4.215123 0.000000 2.119447 3.185931 5.072871 1.106685 2.596686 3.421665 2.100390 3.932632 1.793036 0.000000 2.119447 5.072740 3.185923 2.596679 1.106686 3.421665 3.932638 2.100390 3.066704 2.265480 0.000000 2.182211 5.378978 3.184233 2.812665 1.120818 2.795458 4.215127 2.106170 2.732216 3.066728 1.793031 0.000000 2.118306 4.679254 3.104246 3.418407 2.709936 1.102093 3.936924 2.608024 3.814569 4.227832 3.719711 3.111366 0.000000 2.177017 4.270143 4.270224 2.819790 2.819789 1.117006 3.442695 3.442710 2.675698 3.810575 3.810570 2.675694 1.803011 0.000000 2.118307 3.103971 4.679558 2.709940 3.418405 1.102093 2.608017 3.936926 3.111375 3.719708 4.227833 3.814568 1.782548 1.803013 0.000000 6.0319096 0.9302718 0.8776156 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 10059 LenC2= 1881 LenP2D= 7067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.27D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.311210617907 -358.280196660366 0.031013957541 -358.391115939213 -0.110919278848 -358.410572353742 -0.019456414529 -358.421367368823 -0.010795015081 -358.421918268458 -0.000550899635 -358.421940057066 -0.000021788608 -358.421940624296 -0.000000567230 -358.421887089507 0.000053534789 -358.421887009258 0.000000080248 -358.421887160430 -0.000000151171 -358.421887209459 -0.000000049030 -358.421887211472 -0.000000002013 -358.421887211485 -0.000000000013 -358.421887211514 -0.000000000029 -358.421887211520 -0.000000000007 -358.421887212 16 3.570934372506e+02 -1.484799555407e+03 4.437320865362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10934342. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.06074248e-05 -1.27966682e+00 -1.14968237e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.000014308 0.012207295 0.008730183 0.058834173 0.033716332 0.017620140 -0.058779185 0.033687639 0.017609017 0.002235634 -0.005277030 0.009265234 -0.002240676 -0.005190476 0.009368131 0.000005481 0.018002211 0.002931227 -0.052930356 -0.032508228 -0.017015300 0.052904267 -0.032509494 -0.017013543 0.004802239 -0.002974696 -0.014553203 0.000034150 -0.005786758 0.003490079 -0.000032851 -0.005784092 0.003485220 -0.004800732 -0.002998946 -0.014632966 -0.006725253 -0.001877372 0.002358209 -0.000003540 -0.000809568 -0.014007201 0.006710959 -0.001896818 0.002364773 0.058834173 0.020968031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -358.430130146320 -358.430156340300 -0.000026193980 -358.430155725142 0.000000615158 -358.430156601487 -0.000000876345 -358.430156910457 -0.000000308970 -358.430156934126 -0.000000023669 -358.430156934634 -0.000000000509 -358.430156934642 -0.000000000008 -358.430156934650 -0.000000000008 -358.430156934652 -0.000000000002 -358.430156935 10 3.565611577497e+02 -1.472383916689e+03 4.379068761172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10933508. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -14.042826 -14.034497 -14.034497 -9.996255 -9.996245 -9.967686 -9.967667 -9.938028 -0.895205 -0.856163 -0.850644 -0.730481 -0.693753 -0.609869 -0.510683 -0.483266 -0.474501 -0.456306 -0.428106 -0.403713 -0.379248 -0.361560 -0.322562 -0.318818 -0.317743 -0.312403 -0.310580 -0.305971 -0.209901 -0.056946 -0.027611 -0.023562 -0.021244 0.042232 0.066323 0.081635 0.091348 0.110131 0.111570 0.124132 0.136325 0.146433 0.151891 0.173254 0.193422 0.199849 0.219585 0.239104 0.264265 0.269051 0.292741 0.312983 0.320675 0.341262 0.341287 0.346478 0.357341 0.395393 0.422339 0.446798 0.454194 0.483858 0.533654 0.569839 0.579583 0.602909 0.624656 0.737663 0.743751 0.779038 0.798012 0.812244 0.854370 0.901307 0.927383 0.966110 0.984665 1.023086 1.087814 1.099119 1.110525 1.231954 1.259996 1.299714 1.305721 1.467029 22.382069 22.473082 22.547717 22.578204 22.606656 31.456592 31.465790 31.483612 22.049733 22.047817 22.047843 15.957632 15.958691 15.948054 15.950136 15.957206 1.759337 2.221116 2.245823 1.580710 1.518254 1.593468 1.305535 1.188616 0.989918 1.673721 1.088262 1.318205 1.167009 1.150485 1.789755 1.669259 1.912760 1.562566 1.451142 1.483343 1.694182 1.776524 1.733944 1.879094 1.776262 1.566723 1.259148 1.491163 1.349745 1.529368 1.279673 1.393328 1.097118 1.519962 1.472334 1.134595 1.771374 1.273918 1.582661 1.268025 1.191063 2.065141 1.733123 1.601839 1.460800 1.698262 1.355942 1.460435 2.086685 1.724898 1.839346 1.413912 1.371118 1.523670 2.184546 2.094255 2.281680 2.182493 1.882088 2.244729 2.878674 2.543364 3.844226 3.004594 3.644458 3.017634 3.079397 3.276656 2.656452 2.835609 2.611594 2.689403 2.748269 2.766938 2.882743 3.866959 3.895261 3.932158 57.409243 57.417748 57.389693 57.392649 57.389120 80.065149 80.060617 80.068685 3.565611577497D+02 PT337.300S 2017-07-12T14:26:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.053579 0.025652 0.025636 -0.371321 -0.371320 -0.670538 -0.156023 -0.156029 0.228303 0.265184 0.265180 0.228371 0.271165 0.198158 0.271160 0.00000 -9.96769 -9.96767 -9.93803 -0.89520 -0.85616 -0.85064 -0.73048 -0.69375 -0.60987 -0.51068 -0.48327 -0.47450 -0.45631 -0.42811 -0.40371 -0.37925 -0.36156 -0.32256 -0.31882 -0.31774 -0.31240 -0.31058 -0.30597 -0.20990 -0.05695 -0.02761 -0.02356 -0.02124 0.04223 0.06632 0.08164 0.09135 0.11013 0.11157 0.12413 0.13633 0.14643 0.15189 0.17325 0.19342 0.19985 0.21959 0.23910 0.26426 0.26905 0.29274 0.31298 0.32068 0.34126 0.34129 0.34648 0.35734 0.39539 0.42234 0.44680 0.45419 0.48386 0.53365 0.56984 0.57958 0.60291 0.62466 0.73766 0.74375 0.77904 0.79801 0.81224 0.85437 0.90131 0.92738 0.96611 0.98467 1.02309 1.08781 1.09912 1.11052 1.23195 1.26000 1.29971 1.30572 1.46703 22.38207 22.47308 22.54772 22.57820 22.60666 31.45659 31.46579 31.48361 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 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 -14.04283 -14.03450 -14.03450 -9.99625 -9.99624 -9.96769 -9.96767 -9.93803 -0.89520 -0.85616 -0.85064 -0.73048 -0.69375 -0.60987 -0.51068 -0.48327 -0.47450 -0.45631 -0.42811 -0.40371 -0.37925 -0.36156 -0.32256 -0.31882 -0.31774 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0.02193 -0.00133 -0.00287 -0.00739 0.09979 0.14327 0.00373 -0.00050 -0.00208 -0.00873 0.01817 -0.01694 -0.06823 -0.06252 0.01511 -0.02519 0.02120 -0.40705 -0.34235 -0.25108 -0.16828 -0.63620 -0.75974 0.62469 -0.97436 0.10372 -0.09304 -0.33598 0.88649 -0.94283 -0.68962 -0.19500 -0.45731 -0.11107 0.19444 0.44119 0.34256 -0.64067 -0.98374 -0.26558 0.14577 -0.99527 0.13032 0.85747 0.21561 0.18463 -0.54955 -0.04468 0.04065 -0.10943 -0.43639 0.35874 0.27415 -0.96320 -0.10341 -0.56411 -0.46872 -0.49367 -1.17449 -0.25094 -0.09805 -0.28025 -0.37115 -1.56389 1.98577 0.67068 -0.52969 0.53696 -0.58240 -0.19526 -0.08638 0.05233 -0.12067 -0.11631 -0.01457 0.02906 -0.02553 -0.01801 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15942 0.83088 0.83615 0.74096 0.85890 0.90925 1.23170 0.07243 0.05556 0.39340 1.16047 0.82958 0.95674 0.75509 0.99010 0.85907 0.85129 0.17569 0.20648 0.21510 1.16047 0.82958 0.95673 0.75510 0.99015 0.85904 0.85127 0.17569 0.20649 0.21511 1.17429 0.81425 0.73453 0.63582 0.80273 0.90204 0.95458 0.02815 0.11810 0.18786 1.17429 0.81425 0.73453 0.63582 0.80274 0.90204 0.95457 0.02815 0.11810 0.18786 1.17426 0.81434 0.73189 0.71674 0.97273 0.81399 0.89920 0.23493 0.10156 0.17277 1.17465 0.81377 0.78899 0.31780 0.89706 0.81465 0.79173 0.13923 0.19861 0.19901 1.17465 0.81377 0.78899 0.31779 0.89709 0.81463 0.79171 0.13917 0.19863 0.19903 0.50259 0.26888 0.50632 0.23595 0.50632 0.23595 0.50259 0.26887 0.51066 0.22608 0.50848 0.29463 0.51066 0.22607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.088662 0.000373 0.000364 -0.352335 -0.352353 -0.632405 -0.135486 -0.135462 0.228532 0.257731 0.257729 0.228547 0.263267 0.196891 0.263270 0.00000 7.13709262e-05 -1.22234904e+00 -1.28578544e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -3.1069 -3.2681 4.5093 -75.0170 -42.3891 -47.9848 -0.0007 -0.0007 -1.3769 -19.8867 12.7412 7.1455 -0.0007 -0.0007 -1.3769 0.0126 -1.7653 -0.6029 -0.0009 -22.4003 -23.2639 -0.0011 -1.8338 1.3725 -0.0013 -1841.1950 -205.1655 -121.7983 -0.0131 -0.0010 -0.0073 0.5247 0.0016 6.0622 -266.0408 -263.2363 -57.0130 -10.4133 -0.0005 -0.0034 0 -358.4301569 3.239E-9 1.707E-4 -14.7852891,9.4727874,5.3125017,-0.0005394,-0.0005211,-1.0236696 C01 [X(C5H7N3)] 0.0000714 -1.222349 -1.2857854 @ 0.000004118 -0.000027441 -0.000221801 0.000267667 0.000150064 0.000092390 -0.000258508 0.000158247 0.000106357 -0.000216849 0.000372498 0.000055490 0.000226998 0.000378859 0.000069884 -0.000000286 -0.000536708 0.000180042 -0.000230782 -0.000189859 -0.000068108 0.000210482 -0.000206224 -0.000097388 0.000014436 -0.000064286 -0.000077406 0.000039638 -0.000153757 0.000045370 -0.000039051 -0.000153364 0.000046137 -0.000017501 -0.000061248 -0.000076048 -0.000046931 0.000152506 0.000050171 -0.000000001 0.000028228 -0.000155211 0.000046571 0.000152484 0.000050122 102.0736 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138496 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0736 0 1 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30541.inp" -scrdir="/scratch/" chk=000138496-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 000138496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 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 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| 0.000493 0.000171 0.002443 0.001036 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.149251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 319.4857273618 94 220 94 29 29 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 3.512940 0.000000 3.513145 6.878552 0.000000 1.483142 2.669101 4.886600 0.000000 1.483139 4.886444 2.669092 2.435690 0.000000 1.482433 3.781400 3.781623 2.478825 2.478824 0.000000 2.452691 1.191876 5.914793 1.477370 3.750617 2.974706 0.000000 2.452687 5.914523 1.191876 3.750613 1.477368 2.974713 4.879313 0.000000 2.182210 3.184427 5.379024 1.120815 2.812657 2.795462 2.106165 4.215123 0.000000 2.119447 3.185931 5.072870 1.106685 2.596686 3.421665 2.100391 3.932632 1.793036 0.000000 2.119448 5.072739 3.185923 2.596678 1.106686 3.421666 3.932639 2.100390 3.066704 2.265479 0.000000 2.182211 5.378978 3.184233 2.812665 1.120818 2.795458 4.215127 2.106171 2.732216 3.066728 1.793031 0.000000 2.118306 4.679254 3.104246 3.418407 2.709936 1.102093 3.936925 2.608024 3.814569 4.227832 3.719711 3.111366 0.000000 2.177017 4.270142 4.270224 2.819789 2.819788 1.117005 3.442695 3.442710 2.675698 3.810575 3.810570 2.675694 1.803012 0.000000 2.118307 3.103971 4.679557 2.709940 3.418405 1.102092 2.608017 3.936926 3.111376 3.719708 4.227833 3.814568 1.782548 1.803012 0.000000 C5H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:6,7,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)/CRV:2.2,3.2,6.1,7.1/rA:15NN1N1CCCC2C2HHHHHHH/rB:;;s1;s1;s1;s2s4;s3s5;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 6.0319074 0.9302719 0.8776156 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= 10059 LenC2= 1881 LenP2D= 7067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.27D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -358.326521494755 -358.276179177422 0.050342317333 -358.400571190739 -0.124392013317 -358.419417996767 -0.018846806028 -358.429530042039 -0.010112045273 -358.430168640986 -0.000638598947 -358.430190135433 -0.000021494446 -358.430190741533 -0.000000606101 -358.430173056043 0.000017685490 -358.430173070233 -0.000000014191 -358.430173070148 0.000000000086 -358.430173088467 -0.000000018319 -358.430173091865 -0.000000003398 -358.430173091867 -0.000000000002 -358.430173091885 -0.000000000017 -358.430173091882 0.000000000003 -358.430173092 16 3.565610667909e+02 -1.472383777554e+03 4.379068103092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10933664. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10926534. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.93D-15 2.08D-09 XBig12= 1.16D+02 5.46D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.93D-15 2.08D-09 XBig12= 1.48D+02 3.57D+00. 45 vectors produced by pass 2 Test12= 3.93D-15 2.08D-09 XBig12= 1.14D+00 2.16D-01. 45 vectors produced by pass 3 Test12= 3.93D-15 2.08D-09 XBig12= 4.83D-04 5.27D-03. 24 vectors produced by pass 4 Test12= 3.93D-15 2.08D-09 XBig12= 6.80D-08 3.73D-05. 3 vectors produced by pass 5 Test12= 3.93D-15 2.08D-09 XBig12= 2.30D-12 2.44D-07. 1 vectors produced by pass 6 Test12= 3.93D-15 2.08D-09 XBig12= 2.15D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.081 0.000 57.383 0.002 -3.849 49.921 157.424 -0.003 96.878 0.010 -14.993 84.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.800S 2017-07-12T14:27:51.000+02:00 -14.04283 -14.03450 -14.03450 -9.99626 -9.99625 -9.96769 -9.96767 -9.93803 -0.89521 -0.85616 -0.85065 -0.73048 -0.69375 -0.60987 -0.51068 -0.48327 -0.47450 -0.45631 -0.42811 -0.40371 -0.37925 -0.36156 -0.32256 -0.31882 -0.31774 -0.31240 -0.31058 -0.30597 -0.20991 -0.05695 -0.02761 -0.02356 -0.02124 0.04223 0.06632 0.08164 0.09135 0.11013 0.11157 0.12414 0.13632 0.14643 0.15190 0.17327 0.19342 0.19985 0.21959 0.23912 0.26427 0.26906 0.29273 0.31297 0.32067 0.34127 0.34129 0.34648 0.35734 0.39539 0.42234 0.44681 0.45420 0.48386 0.53364 0.56984 0.57959 0.60292 0.62466 0.73768 0.74373 0.77903 0.79801 0.81223 0.85437 0.90131 0.92738 0.96610 0.98467 1.02307 1.08782 1.09912 1.11053 1.23195 1.26000 1.29970 1.30571 1.46701 22.38207 22.47308 22.54772 22.57820 22.60665 31.45659 31.46579 31.48361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C H H H H H H H -0.088753 0.000373 0.000364 -0.352267 -0.352285 -0.632400 -0.135494 -0.135470 0.228525 0.257714 0.257712 0.228539 0.263268 0.196903 0.263271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N N C C C C C -0.088753 0.000373 0.000364 0.133971 0.133966 0.091042 -0.135494 -0.135470 0.00000 -5.84903160e-05 -1.09639642e+00 1.39471357e+00 9.10811704e+01 -4.61498863e-04 5.73830934e+01 2.09082337e-03 -3.84856136e+00 4.99209993e+01 -9.2592 -2.7135 -0.0004 0.0003 0.0004 6.6416 48.5384 100.0887 113.3983 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 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|A|A|A|A|A|A 48.5216 100.0822 113.3959 188.5010 231.5933 295.6563 316.2742 365.4797 369.5726 371.1100 460.5820 614.3571 807.9728 893.6321 956.7808 967.2633 991.9638 1036.7121 1116.3675 1150.8672 1181.6324 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