Gaussian 09 GINC-KIMIK2021 CBGUSER 000103404 EM64L-G09RevD.01 29-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 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8166.inp" -scrdir="/scratch/" chk=000103404.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 000103404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 4 6 5 9 8 10 5 11 12 8 7 13 14 15 16 17 18 10 19 20 1.4231 1.4205 1.3478 1.3477 1.3478 1.3478 1.489 1.0969 1.0969 1.3776 1.5138 1.0958 1.0958 1.0935 1.095 1.0951 1.0837 1.3777 1.0829 1.0829 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 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 A26 A27 A28 A29 A30 A31 A32 A33 4 5 8 1 1 1 5 5 11 2 2 4 1 1 1 7 7 13 6 6 6 15 15 16 3 3 5 2 2 10 3 3 9 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 9 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 15 16 17 16 17 17 5 18 18 10 19 19 9 20 20 111.4685 116.0697 116.0677 109.49 110.1382 109.4996 110.4468 109.4209 107.8182 117.5535 121.9673 120.4792 109.0116 109.7831 109.7912 109.6418 109.6565 108.9452 110.9553 110.6239 110.6199 108.8238 108.8226 106.8806 121.9625 115.52 122.5174 121.9643 116.1162 121.9195 121.9685 116.117 121.9145 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 6 6 6 4 4 4 9 9 5 5 10 10 8 8 1 1 11 11 12 12 2 2 4 4 1 1 1 13 13 13 14 14 14 2 2 19 19 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 4 4 4 6 6 6 5 5 9 9 8 8 10 10 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 5 11 12 7 13 14 4 8 10 19 5 18 9 20 2 8 2 8 2 8 3 18 3 18 15 16 17 15 16 17 15 16 17 3 20 3 20 179.9987 58.365 -60.034 179.9966 -59.8866 59.857 179.9978 -0.0238 0.0284 -179.9952 -0.0016 179.8979 0.0062 179.9971 89.981 -89.9978 -148.5712 31.45 -30.0345 149.9867 0.0111 -179.8813 179.9889 0.0965 179.9917 -59.1243 59.112 59.7879 -179.3282 -61.0919 -59.7856 61.0984 179.3347 -0.0206 179.989 -179.9957 0.0139 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|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-06 100 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3054 LenP2D= 10842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00455 0.00685 0.01425 0.01902 0.02262 0.02383 0.02418 0.02478 0.02736 0.02921 0.05447 0.05466 0.05770 0.05820 0.06863 0.07066 0.11183 0.11318 0.13605 0.14968 0.15807 0.15987 0.16004 0.16041 0.16168 0.16332 0.21352 0.21945 0.22523 0.23007 0.24540 0.25209 0.29059 0.30586 0.32724 0.34041 0.34155 0.34231 0.34314 0.34471 0.34511 0.35336 0.35637 0.35652 0.37598 0.38585 0.41367 0.45232 0.49306 0.52131 0.54572 0.55469 0.58635 RFO step: Lambda=-1.42940097D-07. 1 2 3 0.00267035 0.00000628 0.00000000 0.00000479 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.75623 2.78133 2.58904 2.57791 2.58530 2.58290 2.85879 2.10322 2.10341 2.68162 2.88629 2.10283 2.10286 2.08836 2.08529 2.08526 2.06282 2.67467 2.06963 2.06917 1.96180 2.03556 2.03157 1.90292 1.93912 1.93936 1.90542 1.90600 1.87044 2.02267 2.11855 2.14196 1.87602 1.91200 1.91198 1.93925 1.93954 1.88506 1.92636 1.92852 1.92869 1.89411 1.89429 1.89091 2.12787 2.05375 2.10157 2.12744 2.03719 2.11856 2.12537 2.03828 2.11954 -3.13883 1.04362 -1.03723 -3.13406 -1.02504 1.03977 3.14106 -0.00061 0.00042 -3.14135 0.00000 -3.14131 -0.00020 3.14108 -3.12801 0.01367 -1.00667 2.13500 1.03319 -2.10832 0.00042 -3.14146 -3.14126 0.00005 -3.14002 -1.04491 1.04772 1.05140 -3.13668 -1.04405 -1.04811 1.04700 3.13963 -0.00001 -3.14128 -3.14142 0.00049 0.00008 0.00004 -0.00010 0.00007 0.00000 0.00007 0.00000 0.00003 0.00004 0.00009 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00011 0.00001 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00015 -0.00036 -0.00013 0.00003 0.00002 -0.00001 0.00008 0.00001 -0.00004 0.00007 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00005 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00003 0.00035 -0.00014 0.00003 -0.00008 -0.00004 -0.00013 0.00005 0.00000 -0.00005 0.00015 0.00007 0.00013 -0.00017 -0.00017 0.00001 0.00002 0.00008 0.00002 -0.00001 0.00000 -0.00011 -0.00005 -0.00002 0.00007 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00206 -0.00210 -0.00187 0.00009 0.00001 0.00014 0.00001 0.00009 0.00023 0.00042 0.00023 0.00004 0.00009 0.00014 -0.00101 -0.00108 -0.00101 -0.00108 -0.00123 -0.00131 -0.00033 -0.00013 -0.00025 -0.00005 -0.00041 -0.00036 -0.00043 -0.00048 -0.00044 -0.00051 -0.00026 -0.00021 -0.00029 -0.00033 -0.00039 -0.00054 -0.00059 0.00034 0.00019 -0.00015 0.00013 -0.00004 0.00014 -0.00008 0.00007 0.00006 0.00015 0.00002 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00008 0.00008 -0.00027 0.00018 -0.00013 0.00010 0.00007 0.00007 -0.00019 0.00004 0.00015 0.00001 -0.00006 0.00006 0.00000 -0.00004 0.00003 -0.00002 0.00009 -0.00002 0.00001 -0.00002 -0.00004 -0.00011 0.00009 0.00001 -0.00008 -0.00005 0.00013 -0.00001 -0.00005 0.00005 -0.00223 -0.00228 -0.00240 -0.00009 -0.00011 -0.00007 0.00006 0.00016 -0.00048 -0.00033 -0.00020 0.00065 -0.00012 0.00064 -0.00070 -0.00080 -0.00059 -0.00069 -0.00041 -0.00051 0.00018 -0.00068 0.00029 -0.00058 -0.00070 -0.00064 -0.00065 -0.00064 -0.00058 -0.00058 -0.00065 -0.00059 -0.00060 0.00048 -0.00031 0.00033 -0.00046 0.00019 -0.00016 -0.00028 0.00016 -0.00002 0.00013 0.00000 0.00007 0.00002 0.00021 0.00006 0.00005 0.00000 -0.00001 0.00003 0.00005 0.00000 -0.00011 0.00000 0.00002 0.00003 0.00013 0.00010 0.00008 0.00004 -0.00010 0.00002 0.00002 -0.00006 -0.00014 0.00004 0.00010 0.00016 0.00001 0.00018 -0.00017 -0.00021 0.00004 0.00000 0.00017 0.00000 0.00000 -0.00002 -0.00015 -0.00016 0.00007 0.00009 -0.00010 -0.00008 0.00019 -0.00001 -0.00006 0.00007 -0.00429 -0.00439 -0.00427 0.00000 -0.00010 0.00006 0.00008 0.00025 -0.00025 0.00009 0.00003 0.00068 -0.00003 0.00078 -0.00170 -0.00188 -0.00159 -0.00177 -0.00164 -0.00182 -0.00015 -0.00082 0.00004 -0.00063 -0.00110 -0.00100 -0.00108 -0.00112 -0.00102 -0.00109 -0.00091 -0.00081 -0.00088 0.00015 -0.00070 -0.00021 -0.00106 2.75642 2.78116 2.58876 2.57808 2.58528 2.58303 2.85879 2.10329 2.10343 2.68183 2.88635 2.10287 2.10285 2.08835 2.08533 2.08531 2.06282 2.67456 2.06963 2.06919 1.96182 2.03569 2.03167 1.90300 1.93916 1.93925 1.90544 1.90602 1.87038 2.02253 2.11859 2.14206 1.87618 1.91201 1.91216 1.93908 1.93933 1.88509 1.92636 1.92869 1.92869 1.89410 1.89427 1.89076 2.12771 2.05382 2.10165 2.12734 2.03710 2.11874 2.12536 2.03822 2.11960 3.14007 1.03924 -1.04150 -3.13406 -1.02514 1.03983 3.14114 -0.00036 0.00017 -3.14126 0.00004 -3.14063 -0.00023 -3.14133 -3.12971 0.01179 -1.00826 2.13324 1.03155 -2.11014 0.00027 3.14091 -3.14122 -0.00058 -3.14112 -1.04591 1.04664 1.05028 -3.13769 -1.04514 -1.04902 1.04619 3.13875 0.00014 3.14121 3.14155 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000029 0.008834 0.002670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.979625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 4 6 5 9 8 10 5 11 12 8 7 13 14 15 16 17 18 10 19 20 1.4585 1.4718 1.3701 1.3642 1.3681 1.3668 1.5128 1.113 1.1131 1.4191 1.5274 1.1128 1.1128 1.1051 1.1035 1.1035 1.0916 1.4154 1.0952 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A26 A27 A28 A29 A30 A31 A32 A33 4 5 8 1 1 1 5 5 11 2 2 4 1 1 1 7 7 13 6 6 6 15 15 16 3 3 5 2 2 10 3 3 9 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 9 10 5 11 12 11 12 12 4 8 8 7 13 14 13 14 14 15 16 17 16 17 17 5 18 18 10 19 19 9 20 20 112.4026 116.6292 116.4004 109.029 111.1033 111.1169 109.1726 109.2057 107.1683 115.8905 121.3841 122.7254 107.4883 109.5495 109.5483 111.1108 111.1275 108.0057 110.3721 110.4961 110.506 108.5243 108.5346 108.3409 121.918 117.671 120.411 121.8935 116.7222 121.3844 121.7749 116.7847 121.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 6 6 6 4 4 4 9 9 5 5 10 10 8 8 1 1 11 11 12 12 2 2 4 4 1 1 1 13 13 13 14 14 14 2 2 19 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 4 4 4 6 6 6 5 5 9 9 8 8 10 10 5 5 5 5 5 5 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 5 11 12 7 13 14 4 8 10 19 5 18 9 20 2 8 2 8 2 8 3 18 3 18 15 16 17 15 16 17 15 16 17 3 20 3 180.1584 59.7952 -59.4288 -179.5681 -58.7305 59.5746 179.9695 -0.0351 0.024 -179.986 0.0001 -179.9839 -0.0115 -180.0292 -179.2216 0.783 -57.6779 122.3267 59.1975 -120.7979 0.0242 180.0078 -179.9807 0.0029 -179.9099 -59.8689 60.0298 60.2407 -179.7183 -59.8195 -60.0521 59.9889 179.8876 -0.0007 180.0179 180.0097 -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|-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 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.149719 0.000000 4.401467 2.804718 0.000000 1.423084 2.427051 3.740510 0.000000 2.378326 1.347807 2.383375 1.489047 0.000000 1.420498 4.406395 5.736537 2.350037 3.658113 0.000000 2.389629 5.411605 6.636227 3.676916 4.764386 1.513783 0.000000 3.209171 2.383397 1.347845 2.489211 1.377641 4.473040 5.472244 0.000000 4.315739 1.347741 2.383391 3.649096 2.286822 5.652128 6.558256 2.669791 0.000000 4.823659 2.383318 1.347770 4.158698 2.669701 6.210691 7.089174 2.286854 1.377656 0.000000 2.074443 3.287684 3.970019 1.096934 2.135821 2.601026 3.996869 2.644638 4.382407 4.651662 0.000000 2.066538 2.548425 4.468040 1.096935 2.122910 2.604476 3.994341 3.335043 3.868472 4.645526 1.772829 0.000000 2.066979 4.945771 5.894525 2.606399 3.976114 1.095841 2.146538 4.567352 6.162423 6.559469 2.373422 2.974345 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0.000000 2.121454 5.040490 6.071334 2.685177 4.075737 1.112768 2.189833 4.725546 6.286106 6.723964 2.484193 3.059680 0.000000 2.121451 5.051329 6.063447 2.691818 4.078075 1.112784 2.190057 4.716695 6.293904 6.723704 3.074649 2.488609 1.800575 0.000000 3.390504 7.002325 7.312933 4.590754 5.805047 2.174688 1.105113 5.996008 8.131584 8.267621 4.814949 4.816191 2.536253 2.535303 0.000000 2.670799 6.238194 6.065728 4.043153 4.939768 2.175038 1.103489 4.835476 7.204189 7.132459 4.644539 4.291523 3.106288 2.535945 1.792717 0.000000 2.672261 6.230825 6.075891 4.039761 4.939440 2.175150 1.103470 4.846267 7.199064 7.134762 4.279651 4.644477 2.534741 3.106526 1.792819 1.789319 0.000000 2.395941 3.415587 2.109566 2.809062 2.184841 3.797056 4.177504 1.091596 3.812039 3.311284 3.587868 3.573693 4.412033 4.394414 5.279862 4.002090 4.023848 0.000000 5.717135 2.098587 3.422960 4.542579 3.310218 6.963983 8.135404 3.815719 1.095200 2.194831 4.717126 4.729291 7.113344 7.125359 9.079366 8.218995 8.210142 4.907227 0.000000 5.989225 3.421629 2.101419 5.333673 3.821111 7.440339 8.227652 3.308534 2.195219 1.094958 5.787191 5.788632 7.802624 7.801930 9.298015 8.104607 8.107420 4.199120 2.556875 0.000000 3.9956691 0.6131223 0.5370625 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3037 LenP2D= 10792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.98D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.693293553182 -456.735344527781 -0.042050974599 -456.812974458410 -0.077629930629 -456.818552966487 -0.005578508078 -456.821718811994 -0.003165845506 -456.821789116582 -0.000070304588 -456.821793844299 -0.000004727717 -456.821796894019 -0.000003049720 -456.821760440250 0.000036453769 -456.821760561112 -0.000000120862 -456.821760571725 -0.000000010613 -456.821760662568 -0.000000090843 -456.821760666878 -0.000000004311 -456.821760667166 -0.000000000287 -456.821760667188 -0.000000000023 -456.821760667195 -0.000000000006 -456.821760667 16 4.554681756663e+02 -2.067502859672e+03 6.540422218535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396891. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68059362e-01 -7.37150295e-02 -5.60180817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010286222 0.003073319 0.029005579 -0.005349350 -0.016340645 -0.002485128 0.009388026 0.017037420 0.003072463 0.005090852 -0.005175573 -0.013278824 -0.022766758 -0.010815903 -0.008237015 -0.019456146 -0.000472506 0.001482718 0.001472490 0.000243697 0.006642050 0.009332971 0.025287937 0.002878381 -0.003347113 -0.025420595 0.000239932 0.019878408 0.014001508 0.007312804 -0.000761532 0.009337516 -0.007156928 0.000713466 -0.008148385 -0.006395252 -0.002904956 0.008067692 -0.009532514 -0.002774734 -0.008334297 -0.008824106 -0.006724215 -0.000033317 -0.002196684 0.000305439 -0.005594921 0.002516939 0.000309236 0.005775351 0.002311790 -0.005660814 0.005499486 -0.002193635 0.004889602 -0.006883450 0.001964585 0.008078907 -0.001104331 0.002872844 0.029005579 0.009960346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.834919915541 -456.834950103199 -0.000030187658 -456.834949961994 0.000000141205 -456.834950221862 -0.000000259868 -456.834950253889 -0.000000032028 -456.834950260195 -0.000000006306 -456.834950260295 -0.000000000100 -456.834950260323 -0.000000000029 -456.834950260319 0.000000000004 -456.834950260 9 4.546825456441e+02 -2.050784979858e+03 6.462501412899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27395735. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 V V V V V V V V V V V V V V V V V V -18.771612 -14.020577 -14.018754 -9.960955 -9.957664 -9.951675 -9.951482 -9.948392 -9.943803 -9.891489 -0.943699 -0.906564 -0.837582 -0.730502 -0.690347 -0.638522 -0.601588 -0.568389 -0.551586 -0.476234 -0.463745 -0.438446 -0.438095 -0.427034 -0.403070 -0.401477 -0.368286 -0.356977 -0.343867 -0.331117 -0.318502 -0.295127 -0.279283 -0.250148 -0.249123 -0.214678 -0.198074 -0.088915 -0.061366 0.046830 0.060675 0.088543 0.090878 0.110221 0.123203 0.133337 0.135582 0.155542 0.160124 0.162719 0.163188 0.179593 0.180960 0.190418 0.197022 0.205319 0.243845 0.247460 0.265290 0.269546 0.274400 0.279926 0.294018 0.309344 0.320618 0.324603 0.331589 0.335220 0.361238 0.383840 0.389256 0.394623 0.401211 0.424751 0.428583 0.437006 0.453782 0.478221 0.503395 0.541094 0.576519 0.588045 0.621697 0.656384 0.658878 0.714561 0.769213 0.802349 0.815685 0.852498 0.860853 0.884348 0.901527 0.939349 0.953527 0.986533 1.003374 1.006641 1.076347 1.076804 1.088639 1.123975 1.150895 1.218111 1.253858 1.284779 1.341635 1.376955 1.525483 1.738685 22.359785 22.396315 22.508933 22.571213 22.598368 22.613122 22.645181 31.471362 31.533162 41.521721 29.118043 22.046134 22.046754 15.955054 15.957726 15.955479 15.960092 15.955510 15.954235 15.956607 2.451155 1.815380 2.108245 1.652890 1.580453 1.673300 1.687069 1.730290 1.486024 1.545897 1.189687 1.174554 1.381925 1.443996 0.996137 1.308224 1.153235 1.425885 1.152092 1.581290 1.111900 1.505976 2.090553 1.244423 1.936562 2.123392 1.885105 1.838590 1.498288 1.848269 1.969107 1.357399 1.389209 1.216659 1.308548 1.318404 1.358633 1.412457 1.497245 1.266268 1.277520 1.119711 1.338468 1.114102 1.592484 1.268108 1.092845 1.621637 1.608332 1.180635 1.412256 1.861001 1.154071 1.523024 1.198260 2.404368 1.684934 1.351970 2.106994 2.143507 2.530699 1.348448 2.186019 2.419340 1.393407 2.334688 2.295478 2.309918 2.733709 2.499033 2.004338 2.622854 2.504050 2.083123 2.094461 2.003279 2.522889 2.816046 2.794824 2.955606 2.815641 2.460567 2.758851 2.969857 2.986311 2.802729 2.493550 2.638848 2.601785 2.603135 2.734467 2.556917 2.695921 2.788133 3.129772 2.650279 2.750768 3.889525 3.853554 5.121065 57.405394 57.412646 57.405420 57.396836 57.391726 57.386856 57.382483 80.070181 80.067134 105.847326 4.546825456441D+02 PT1061.700S 2017-07-29T21:38:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.244218 0.022384 0.029862 -0.371017 0.231466 -0.199755 -0.689022 -0.412238 -0.316511 -0.262040 0.188164 0.216928 0.183476 0.190580 0.205639 0.232933 0.228501 0.261411 0.251083 0.252373 0.00000 -9.95168 -9.95148 -9.94839 -9.94380 -9.89149 -0.94370 -0.90656 -0.83758 -0.73050 -0.69035 -0.63852 -0.60159 -0.56839 -0.55159 -0.47623 -0.46375 -0.43845 -0.43809 -0.42703 -0.40307 -0.40148 -0.36829 -0.35698 -0.34387 -0.33112 -0.31850 -0.29513 -0.27928 -0.25015 -0.24912 -0.21468 -0.19807 -0.08891 -0.06137 0.04683 0.06067 0.08854 0.09088 0.11022 0.12320 0.13334 0.13558 0.15554 0.16012 0.16272 0.16319 0.17959 0.18096 0.19042 0.19702 0.20532 0.24384 0.24746 0.26529 0.26955 0.27440 0.27993 0.29402 0.30934 0.32062 0.32460 0.33159 0.33522 0.36124 0.38384 0.38926 0.39462 0.40121 0.42475 0.42858 0.43701 0.45378 0.47822 0.50340 0.54109 0.57652 0.58805 0.62170 0.65638 0.65888 0.71456 0.76921 0.80235 0.81568 0.85250 0.86085 0.88435 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85939 0.94320 0.91728 0.95550 1.25922 1.19766 0.17878 0.43346 0.40969 1.15979 0.83028 0.89125 0.75972 0.94158 0.93165 1.03849 -0.11789 0.27833 0.29240 1.15986 0.83025 0.89808 0.75699 0.94019 0.91965 1.03393 -0.10552 0.27582 0.28272 1.17437 0.81413 0.74544 0.63366 0.81879 0.90708 0.87982 0.03112 0.15698 0.13863 1.17444 0.81406 0.77363 0.38680 0.89668 0.80445 0.85097 -0.13213 0.17253 0.12649 1.17444 0.81423 0.74792 0.58877 0.71028 0.94070 0.92306 0.01046 0.15340 0.13502 1.17423 0.81435 0.72675 0.68121 0.90210 0.91264 0.90266 0.17933 0.20098 0.18391 1.17441 0.81408 0.76883 0.51674 0.90369 0.81626 0.86608 0.12400 0.20609 0.19824 1.17443 0.81423 0.77501 0.46282 0.89379 0.82012 0.86981 0.10752 0.19969 0.17572 1.17443 0.81426 0.77394 0.46020 0.93429 0.80243 0.84768 0.10417 0.18374 0.15975 0.50902 0.27029 0.50902 0.27084 0.51490 0.29286 0.51488 0.29239 0.50806 0.28600 0.50859 0.26100 0.50860 0.26093 0.51075 0.20161 0.51433 0.24432 0.51409 0.24256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.286566 -0.005605 0.008015 -0.300016 0.132091 -0.198284 -0.678161 -0.388420 -0.293143 -0.254886 0.220693 0.220142 0.192238 0.192734 0.205940 0.230406 0.230474 0.287645 0.241350 0.243354 0.00000 -6.22898833e-01 -3.67312305e-01 -5.41091622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5833 -0.9336 -1.3753 2.2956 -45.4818 -62.0290 -63.7562 -1.1381 -0.2910 -2.5348 11.6072 -4.9400 -6.6672 -1.1381 -0.2910 -2.5348 29.1748 1.8498 -6.5571 0.3873 -8.4650 -11.5995 -4.3067 0.9554 -1.1732 -5.1769 -1974.6995 -207.0462 -297.2997 52.4739 -6.1918 78.6483 -80.8961 -12.6693 -88.9128 -420.7223 -436.8518 -91.1246 -24.7159 -6.4539 18.4220 0 -456.8349503 4.775E-9 4.114E-5 8.6296591,-3.6727551,-4.9569039,-0.8461651,-0.2163393,-1.8845415 C01 [X(C7H10N2O1)] -0.6228988 -0.3673123 -0.5410916 @ -0.000017948 -0.000009933 0.000093382 -0.000161202 0.000052303 0.000006493 -0.000039026 0.000013673 0.000008880 0.000089229 -0.000004871 -0.000085771 0.000038420 -0.000034617 -0.000059926 -0.000015998 0.000005644 -0.000021744 -0.000006187 -0.000023670 -0.000001470 0.000031079 0.000041032 0.000108256 0.000092904 -0.000007952 0.000048685 0.000037154 -0.000009356 -0.000079953 0.000011567 -0.000017686 -0.000033067 -0.000023062 -0.000035434 0.000009258 -0.000006974 0.000007659 -0.000012901 -0.000007353 -0.000002921 0.000009153 -0.000006191 0.000002572 -0.000003605 -0.000004709 0.000002089 0.000014043 0.000005470 0.000013172 0.000009352 -0.000010134 0.000016840 -0.000009695 -0.000011437 -0.000007735 -0.000015219 0.000004399 -0.000000809 0.000015847 128.08769999999998 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000103404 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14857.inp" -scrdir="/scratch/" chk=000103404-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 000103404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000047 0.043138 0.015113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.709919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.0173468470 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.675522 0.000000 4.128551 2.855867 0.000000 1.458533 2.444523 3.832331 0.000000 2.419654 1.370062 2.436839 1.512805 0.000000 1.471815 4.871235 5.600297 2.435123 3.755348 0.000000 2.418710 6.088930 6.222950 3.748687 4.832443 1.527358 0.000000 2.761774 2.432229 1.368081 2.573599 1.419052 4.233523 4.920193 0.000000 4.745397 1.364172 2.430816 3.693128 2.326684 6.062147 7.152904 2.720519 0.000000 4.928050 2.429921 1.366812 4.238737 2.726153 6.368101 7.211474 2.324370 1.415375 0.000000 2.129549 2.715157 4.462291 1.112974 2.152488 2.713929 4.101804 3.297127 4.001478 4.715630 0.000000 2.129797 2.726485 4.456688 1.113077 2.152992 2.711309 4.105153 3.288920 4.009786 4.716824 1.791369 0.000000 2.121454 5.040490 6.071334 2.685177 4.075737 1.112768 2.189833 4.725546 6.286105 6.723964 2.484193 3.059679 0.000000 2.121451 5.051329 6.063447 2.691818 4.078075 1.112784 2.190057 4.716694 6.293903 6.723703 3.074649 2.488609 1.800575 0.000000 3.390505 7.002325 7.312933 4.590755 5.805047 2.174688 1.105112 5.996008 8.131584 8.267620 4.814949 4.816191 2.536253 2.535303 0.000000 2.670799 6.238194 6.065728 4.043153 4.939768 2.175038 1.103489 4.835476 7.204189 7.132459 4.644539 4.291523 3.106288 2.535945 1.792717 0.000000 2.672261 6.230825 6.075891 4.039761 4.939440 2.175150 1.103470 4.846267 7.199064 7.134762 4.279651 4.644477 2.534741 3.106525 1.792818 1.789319 0.000000 2.395940 3.415587 2.109567 2.809062 2.184840 3.797055 4.177504 1.091596 3.812038 3.311284 3.587868 3.573692 4.412032 4.394413 5.279862 4.002090 4.023848 0.000000 5.717134 2.098586 3.422960 4.542579 3.310217 6.963982 8.135404 3.815718 1.095200 2.194831 4.717125 4.729291 7.113344 7.125359 9.079366 8.218994 8.210142 4.907226 0.000000 5.989224 3.421629 2.101418 5.333673 3.821111 7.440339 8.227652 3.308534 2.195220 1.094958 5.787191 5.788631 7.802624 7.801930 9.298015 8.104606 8.107420 4.199120 2.556874 0.000000 C7H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,10,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.2,9.2/rA:20ON2N2CC3CCC3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s1;s6;s3s5;s2;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.9956688 0.6131223 0.5370625 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= 3240 NPrTT= 16530 LenC2= 3037 LenP2D= 10792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.98D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.719707641318 -456.756351119800 -0.036643478481 -456.825022764674 -0.068671644874 -456.829750895180 -0.004728130506 -456.834411597628 -0.004660702448 -456.834950754658 -0.000539157031 -456.834997148850 -0.000046394191 -456.834998616362 -0.000001467512 -456.834917304544 0.000081311818 -456.834917362454 -0.000000057911 -456.834917375992 -0.000000013538 -456.834917402290 -0.000000026298 -456.834917403035 -0.000000000745 -456.834917403106 -0.000000000071 -456.834917403121 -0.000000000014 -456.834917403111 0.000000000010 -456.834917403 16 4.546827374126e+02 -2.050785359828e+03 6.462503581655e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27395935. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27389802. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 1.89D+02 9.25D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 7.45D+01 2.48D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 4.87D-01 8.77D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 1.85D-04 1.59D-03. 38 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 3.81D-08 2.72D-05. 5 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.14D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 2.44D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.463 0.295 87.617 -0.239 0.098 51.938 206.671 1.733 180.794 -0.635 0.375 80.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT477.300S 2017-07-29T21:40:32.000+02:00 -18.77160 -14.02057 -14.01875 -9.96095 -9.95766 -9.95167 -9.95148 -9.94839 -9.94380 -9.89149 -0.94369 -0.90656 -0.83758 -0.73050 -0.69034 -0.63852 -0.60158 -0.56839 -0.55159 -0.47623 -0.46374 -0.43844 -0.43809 -0.42703 -0.40307 -0.40148 -0.36828 -0.35698 -0.34387 -0.33112 -0.31850 -0.29513 -0.27928 -0.25015 -0.24912 -0.21467 -0.19807 -0.08891 -0.06137 0.04684 0.06068 0.08855 0.09088 0.11022 0.12323 0.13334 0.13559 0.15554 0.16012 0.16272 0.16319 0.17960 0.18095 0.19042 0.19702 0.20531 0.24390 0.24746 0.26529 0.26959 0.27441 0.27992 0.29399 0.30935 0.32063 0.32461 0.33163 0.33521 0.36127 0.38388 0.38927 0.39461 0.40122 0.42478 0.42857 0.43703 0.45378 0.47822 0.50342 0.54110 0.57655 0.58805 0.62172 0.65637 0.65889 0.71458 0.76920 0.80236 0.81568 0.85250 0.86088 0.88436 0.90153 0.93934 0.95353 0.98653 1.00338 1.00665 1.07635 1.07681 1.08865 1.12398 1.15089 1.21812 1.25385 1.28477 1.34164 1.37694 1.52548 1.73869 22.35979 22.39632 22.50894 22.57122 22.59837 22.61313 22.64519 31.47137 31.53317 41.52174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C H H H H H H H H H H -0.286595 -0.005647 0.007983 -0.300017 0.132223 -0.198270 -0.678235 -0.388550 -0.293117 -0.254876 0.220714 0.220170 0.192239 0.192735 0.205958 0.230417 0.230490 0.287700 0.241340 0.243338 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.286595 -0.005647 0.007983 0.140867 0.132223 0.186704 -0.011370 -0.100851 -0.051777 -0.011539 0.00000 -5.89912514e-01 -6.83915707e-01 6.09853084e-03 1.27462602e+02 2.94815833e-01 8.76172329e+01 -2.38506115e-01 9.77260873e-02 5.19382881e+01 -22.0597 -9.2945 -4.1103 -0.0006 -0.0003 0.0006 35.0258 57.8633 97.7485 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7697 57.7578 97.7299 110.1755 177.3237 236.7929 262.5130 317.9377 395.7058 457.6804 472.7061 588.0218 636.1645 756.9437 815.3930 826.0293 832.3514 853.6515 944.2682 956.4406 977.3568 1008.3554 1010.6111 1032.7938 1081.2553 1115.9643 1138.8997 1149.0237 1191.1576 1221.8107 1253.3331 1253.5490 1279.8725 1333.6649 1382.9497 1389.7813 1401.9377 1443.6665 1456.2279 1460.0897 1479.1699 1492.5391 1505.7269 1539.6894 2918.6248 2926.7836 2964.9581 2972.9946 2995.8398 3094.0991 3102.8937 3132.3533 3158.1247 3185.8559 2.4978 2.4030 3.9576 3.2967 2.6245 1.1660 3.9857 4.8401 3.2815 4.1422 3.6658 7.5413 5.8008 3.4272 1.0874 5.3412 1.2198 2.8212 1.3572 1.4256 5.2475 3.4706 1.8367 2.7827 6.0229 2.1633 1.4392 2.1321 1.0860 4.0620 1.1786 2.6143 1.4428 1.3232 1.6822 1.3749 1.4201 2.1555 1.1064 1.0407 1.0506 1.0898 6.9451 4.7347 1.0552 1.0549 1.1032 1.1072 1.0358 1.0991 1.1011 1.0879 1.0985 1.0937 0.0018 0.0047 0.0223 0.0236 0.0486 0.0385 0.1618 0.2883 0.3027 0.5112 0.4826 1.5363 1.3832 1.1570 0.4260 2.1472 0.4979 1.2113 0.7130 0.7683 2.9533 2.0792 1.1053 1.7488 4.1487 1.5874 1.0999 1.6585 0.9079 3.5727 1.0908 2.4204 1.3925 1.3867 1.8955 1.5647 1.6444 2.6468 1.3823 1.3072 1.3543 1.4304 9.2773 6.6131 5.2962 5.3239 5.7139 5.7659 5.4774 6.1993 6.2463 6.2892 6.4552 6.5404 1.0519 3.9495 0.7728 6.9495 2.1671 0.5795 2.7261 0.8584 18.2648 2.1429 1.5710 0.0349 0.7687 2.9865 8.0416 0.4642 32.9409 10.6978 0.3148 0.0817 15.0145 8.4184 2.9053 7.7164 190.9985 18.5863 5.8565 11.1029 4.7143 1.0041 0.2618 0.7288 1.2949 44.8915 16.8923 48.2925 9.0892 34.9599 9.9999 11.8534 5.0800 6.1553 2.7528 15.4397 20.3224 93.2439 55.9554 40.5921 21.2911 34.6139 36.4979 2.0429 47.8399 1.2074 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.11 0.00 -0.01 -0.20 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 -0.10 0.19 0.00 0.11 0.19 0.01 -0.22 0.27 0.00 0.23 0.26 0.00 -0.01 -0.10 0.00 0.23 -0.37 -0.01 -0.24 -0.36 0.00 0.00 0.25 0.00 0.00 -0.27 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