Gaussian 09 GINC-KIMIK2026 CBGUSER 000070967 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26943.inp" -scrdir="/scratch/" chk=000070967.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 000070967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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 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 R21 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 3 6 7 11 4 5 8 12 9 13 14 15 16 17 18 19 10 20 10 21 11 1.4105 1.4445 1.4443 1.162 1.3948 1.3948 1.3949 1.0864 1.3949 1.0863 1.096 1.096 1.0951 1.0951 1.096 1.0959 1.3949 1.0875 1.3948 1.0875 1.4289 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 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 3 3 6 1 1 4 3 3 8 3 3 9 1 1 1 14 14 15 1 1 1 17 17 18 4 4 10 5 5 10 8 8 9 1 1 1 3 3 3 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 7 7 4 5 5 8 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 10 21 21 9 11 11 120.6842 120.7172 118.5978 120.0156 119.9804 120.004 120.0017 121.8279 118.1667 119.9969 121.8337 118.1652 111.3588 111.5242 110.7965 106.5418 107.4308 109.0041 110.7994 111.3415 111.5365 107.4413 109.0025 106.5347 119.9962 119.1671 120.8365 120.003 119.1592 120.8376 119.9982 119.9976 120.0042 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 A34 A35 2 2 11 11 10 10 21 21 -1 -2 179.9937 estimate D2E/DX2|estimate D2E/DX2 179.9896 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 D38 D39 D40 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 4 4 20 20 5 5 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 4 5 14 15 16 14 15 16 17 18 19 17 18 19 8 12 8 12 9 13 9 13 10 20 10 20 10 21 10 21 9 11 9 11 8 11 8 11 30.0063 -149.9394 -150.3063 29.748 160.6709 41.7982 -79.8184 -19.0231 -137.8958 100.4876 -79.9146 160.5709 41.7105 99.7793 -19.7352 -138.5956 -179.9355 0.781 0.0102 -179.2733 179.9457 0.7007 0.0 -179.2449 -0.0156 -179.8431 179.2938 -0.5337 -0.0047 -179.847 179.2677 -0.5747 0.011 -179.956 179.8356 -0.1315 -0.0008 179.9662 179.8389 -0.1941 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 106 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3542 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.18D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.01104 0.01214 0.01825 0.01963 0.02126 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02210 0.05319 0.06732 0.07286 0.07452 0.07582 0.08023 0.13879 0.15801 0.16000 0.16000 0.16000 0.16000 0.16004 0.16034 0.16237 0.16463 0.21921 0.22048 0.23138 0.25000 0.25029 0.25834 0.29510 0.32567 0.34129 0.34133 0.34227 0.34316 0.34577 0.35102 0.35107 0.35239 0.35380 0.37172 0.38987 0.41379 0.42052 0.42164 0.44597 0.46481 0.46493 0.46817 0.50768 1.17781 RFO step: Lambda=-1.30407873D-07. 1 2 3 0.00129296 0.00000111 0.00000000 0.00000108 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A34 A35 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 D38 D39 D40 2.63314 2.77797 2.77798 2.26450 2.71143 2.71145 2.64880 2.06535 2.64880 2.06535 2.08053 2.09526 2.09482 2.09479 2.08053 2.09529 2.69105 2.06933 2.69105 2.06932 2.71106 2.09685 2.09693 2.08941 2.11511 2.11520 2.05287 2.11172 2.10043 2.07104 2.11171 2.10044 2.07103 1.90912 1.95143 1.94964 1.88289 1.88246 1.88584 1.94955 1.90910 1.95155 1.88238 1.88584 1.88294 2.11260 2.08820 2.08239 2.11260 2.08819 2.08239 2.06487 2.10914 2.10918 3.14191 3.14217 -0.00969 3.13207 3.13318 -0.00824 -3.12497 1.07374 -1.04215 0.01535 -2.06913 2.09817 -1.04234 -3.12500 1.07358 2.10052 0.01787 -2.06674 -3.14158 -0.00187 -0.00015 3.13956 3.14125 -0.00216 -0.00017 3.13960 0.00032 3.14126 -3.13942 0.00152 0.00034 3.14130 -3.13947 0.00149 -0.00015 3.14142 -3.14110 0.00047 -0.00018 3.14144 -3.14113 0.00048 -0.00017 -0.00003 -0.00004 -0.00009 0.00002 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00004 -0.00011 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00009 0.00010 -0.00001 0.00005 0.00005 -0.00008 -0.00001 -0.00008 -0.00001 -0.00006 -0.00010 0.00000 0.00000 -0.00006 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00018 0.00019 -0.00037 0.00005 0.00005 -0.00009 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00004 -0.00008 0.00007 -0.00021 0.00016 0.00001 0.00008 0.00004 -0.00008 0.00017 0.00001 -0.00022 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 -0.00010 0.00005 0.00005 0.00017 -0.00061 0.00115 0.00116 0.00111 0.00113 -0.00289 -0.00261 -0.00262 -0.00286 -0.00257 -0.00258 -0.00262 -0.00291 -0.00261 -0.00266 -0.00295 -0.00265 -0.00001 0.00045 -0.00002 0.00043 -0.00002 0.00045 0.00000 0.00047 0.00004 0.00003 -0.00041 -0.00042 0.00001 0.00003 -0.00045 -0.00043 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00010 -0.00013 -0.00015 -0.00005 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00002 0.00007 -0.00003 -0.00003 0.00002 0.00006 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00018 0.00004 -0.00022 0.00006 -0.00009 0.00003 -0.00002 -0.00009 0.00011 -0.00001 -0.00012 0.00013 0.00017 0.00003 -0.00005 0.00005 -0.00008 -0.00012 -0.00007 0.00019 0.00000 -0.00005 -0.00012 0.00006 0.00000 0.00006 -0.00007 0.00000 0.00006 -0.00007 0.00000 0.00001 -0.00001 -0.00043 -0.00001 0.00039 0.00018 0.00016 -0.00005 0.00044 0.00025 0.00042 0.00066 0.00048 0.00065 0.00071 0.00069 0.00049 0.00048 0.00046 0.00027 -0.00002 -0.00009 0.00019 0.00012 0.00025 0.00008 0.00004 -0.00013 -0.00026 -0.00018 -0.00019 -0.00011 -0.00020 -0.00021 -0.00004 -0.00004 0.00010 0.00016 0.00002 0.00008 0.00013 0.00007 0.00014 0.00008 -0.00044 -0.00003 -0.00005 -0.00005 0.00007 0.00004 -0.00010 0.00001 -0.00010 0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00014 0.00036 0.00023 -0.00059 0.00011 -0.00005 -0.00006 0.00001 -0.00008 0.00007 0.00002 -0.00011 0.00009 0.00021 -0.00005 0.00002 -0.00016 0.00009 -0.00011 0.00001 0.00023 -0.00009 0.00012 -0.00011 -0.00016 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00013 -0.00011 0.00006 0.00004 -0.00027 -0.00062 0.00154 0.00134 0.00127 0.00108 -0.00246 -0.00236 -0.00220 -0.00219 -0.00209 -0.00193 -0.00192 -0.00222 -0.00212 -0.00218 -0.00248 -0.00238 -0.00002 0.00036 0.00017 0.00055 0.00023 0.00053 0.00004 0.00034 -0.00022 -0.00016 -0.00060 -0.00053 -0.00019 -0.00018 -0.00048 -0.00047 0.00007 0.00012 0.00000 0.00006 0.00013 0.00008 0.00012 0.00007 2.63270 2.77794 2.77793 2.26445 2.71150 2.71149 2.64870 2.06536 2.64870 2.06537 2.08049 2.09522 2.09480 2.09477 2.08049 2.09525 2.69108 2.06933 2.69108 2.06933 2.71092 2.09721 2.09716 2.08882 2.11522 2.11516 2.05281 2.11172 2.10035 2.07111 2.11172 2.10033 2.07112 1.90933 1.95138 1.94966 1.88272 1.88255 1.88573 1.94956 1.90933 1.95146 1.88250 1.88573 1.88278 2.11268 2.08825 2.08226 2.11268 2.08825 2.08226 2.06476 2.10920 2.10922 3.14165 3.14156 -0.00816 3.13342 3.13445 -0.00716 -3.12743 1.07138 -1.04435 0.01316 -2.07122 2.09623 -1.04426 -3.12722 1.07146 2.09834 0.01538 -2.06913 3.14158 -0.00151 0.00001 3.14011 3.14148 -0.00163 -0.00013 3.13994 0.00009 3.14111 -3.14002 0.00099 0.00015 3.14112 -3.13995 0.00102 -0.00008 3.14155 -3.14110 0.00053 -0.00004 3.14152 -3.14101 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000028 0.006367 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.291778e-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 R21 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 3 6 7 11 4 5 8 12 9 13 14 15 16 17 18 19 10 20 10 21 11 1.3934 1.47 1.47 1.1983 1.4348 1.4348 1.4017 1.0929 1.4017 1.0929 1.101 1.1088 1.1085 1.1085 1.101 1.1088 1.424 1.095 1.424 1.095 1.4346 -DE/DX = -0.0002|-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|-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 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 3 3 6 1 1 4 3 3 8 3 3 9 1 1 1 14 14 15 1 1 1 17 17 18 4 4 10 5 5 10 8 8 9 1 1 1 3 3 3 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 7 7 4 5 5 8 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 10 21 21 9 11 11 120.1406 120.1451 119.7142 121.1868 121.1923 117.621 120.9924 120.3456 118.662 120.992 120.3465 118.6614 109.3844 111.8087 111.7061 107.8814 107.8571 108.0506 111.701 109.3836 111.8154 107.8525 108.051 107.8847 121.0431 119.6448 119.3121 121.0432 119.6447 119.3121 118.3084 120.8448 120.8469 -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|-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 A34 2 11 10 21 -1 180.0184 -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 D37 D38 D39 6 6 7 7 3 3 3 7 7 7 3 3 3 6 6 6 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 4 4 20 20 5 5 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 4 5 14 15 16 14 15 16 17 18 19 17 18 19 8 12 8 12 9 13 9 13 10 20 10 20 10 21 10 21 9 11 9 11 8 11 8 -0.5553 179.4547 179.5179 -0.4721 -179.0477 61.5208 -59.711 0.8793 -118.5522 120.216 -59.7218 -179.0492 61.5115 120.3511 1.0238 -118.4156 180.0009 -0.1069 -0.0088 179.8835 179.9804 -0.1237 -0.0099 179.886 0.0182 179.9812 -179.8758 0.0872 0.0195 179.9829 -179.8781 0.0853 -0.0087 179.9903 -179.9719 0.0271 -0.01 179.991 -179.9736 -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|-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 0 136.1097 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791100 0.000000 1.410500 5.380601 0.000000 2.429665 4.836517 1.394799 0.000000 2.429207 4.836531 1.394769 2.415886 0.000000 1.444545 7.630059 2.481078 2.915412 3.700385 0.000000 1.444280 7.630551 2.481254 3.702054 2.914056 2.483934 0.000000 3.705366 3.503219 2.415972 1.394901 2.789755 4.287384 4.857032 0.000000 3.705022 3.503192 2.415887 2.789638 1.394900 4.855406 4.286788 2.415950 0.000000 4.200200 2.590900 2.789701 2.415983 2.416018 5.091133 5.091769 1.394890 1.394835 0.000000 5.629100 1.162000 4.218601 3.722645 3.722711 6.486267 6.486851 2.445503 2.445537 1.428900 0.000000 2.689943 5.629346 2.173468 1.086394 3.412305 2.651663 4.041299 2.134634 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0.38867 0.46975 -0.72451 -0.53046 -1.48083 -1.13154 2.01457 -0.58141 -2.10359 2.67641 -0.23061 -0.06538 0.08378 -0.09948 -0.03565 0.12612 -0.02892 -0.01086 0.00051 -0.06470 0.03549 -0.05495 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.15900 0.83129 0.80269 0.69209 0.93598 0.97749 1.20603 0.06622 0.08889 0.40982 1.16034 0.82970 0.94395 0.74148 1.08764 0.81490 0.84349 0.15672 0.21040 0.22704 1.17439 0.81406 0.77011 0.27579 0.83613 0.95714 0.79508 -0.09513 -0.17116 0.16932 1.17428 0.81407 0.74887 0.51559 0.92882 0.93119 0.79730 0.04935 0.13895 0.25455 1.17428 0.81407 0.74888 0.51558 0.92889 0.93124 0.79726 0.04882 0.13914 0.25470 1.17421 0.81440 0.73451 0.69751 0.91355 0.85488 0.94151 0.19894 0.12842 0.20998 1.17421 0.81440 0.73451 0.69749 0.91353 0.85457 0.94203 0.19921 0.12835 0.21016 1.17437 0.81397 0.75354 0.56400 0.93400 0.93407 0.75574 0.11167 0.13549 0.22661 1.17437 0.81397 0.75353 0.56404 0.93400 0.93409 0.75577 0.11172 0.13548 0.22657 1.17421 0.81407 0.75292 0.35788 0.87187 0.94061 0.85991 -0.08914 -0.30523 0.20187 1.17455 0.81359 0.78504 0.30298 0.96864 0.79548 0.79989 0.15831 0.26913 0.21087 0.51889 0.23383 0.51896 0.23346 0.51507 0.25288 0.51487 0.23965 0.51829 0.25507 0.51831 0.25528 0.51510 0.25277 0.51491 0.23943 0.51762 0.22520 0.51763 0.22520 7.4355 -0.0004 0.0052 7.4356 -78.4681 -57.0487 -67.2617 -0.0110 0.0209 -0.6024 -10.8752 10.5441 0.3311 -0.0110 0.0209 -0.6024 141.5751 0.0188 -0.0084 -8.8738 0.0239 0.0136 -8.7589 -0.0023 -0.0300 3.7918 -2840.8968 -420.5455 -109.9946 -0.0910 0.1409 0.0535 -13.5211 -0.0539 2.7808 -446.1010 -416.4690 -94.9289 5.0684 -0.0832 -0.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901228 0.000000 1.393396 5.507832 0.000000 2.463910 4.920226 1.434826 0.000000 2.463985 4.920443 1.434836 2.454878 0.000000 1.470038 7.744312 2.481856 2.874892 3.808800 0.000000 1.470045 7.744633 2.481918 3.808796 2.875112 2.542512 0.000000 3.743386 3.578291 2.468732 1.401683 2.822666 4.276500 4.950402 0.000000 3.743434 3.578587 2.468736 2.822663 1.401682 4.950339 4.276722 2.445222 0.000000 4.268275 2.632953 2.874879 2.459933 2.459935 5.165271 5.165425 1.424041 1.424042 0.000000 5.702904 1.198324 4.309509 3.771752 3.771771 6.565260 6.565442 2.486156 2.486183 1.434629 0.000000 2.719941 5.720580 2.199492 1.092938 3.455183 2.525954 4.184208 2.151465 3.915394 3.438814 4.636256 0.000000 2.720074 5.720902 2.199508 3.455184 1.092934 4.184311 2.526271 3.915393 2.151456 3.438808 4.636272 4.376506 0.000000 2.108909 8.785702 3.385265 3.959438 4.572759 1.100970 2.575216 5.360082 5.826051 6.180524 7.597674 3.613974 4.731801 0.000000 2.145094 7.707601 2.827268 2.876517 4.185436 1.108762 3.280462 4.206352 5.186507 5.221246 6.561933 2.332058 4.682356 1.786371 0.000000 2.143652 7.684483 2.813476 2.858305 4.170266 1.108532 3.289318 4.185324 5.167454 5.199749 6.539269 2.318658 4.669982 1.785909 1.794404 0.000000 2.143582 7.684693 2.813541 4.170557 2.858079 3.290064 1.108514 5.167731 4.185222 5.199870 6.539411 4.670364 2.318022 3.360872 3.761713 4.171409 0.000000 2.108904 8.785929 3.385296 4.572687 3.959636 2.575226 1.100968 5.826041 5.360274 6.180624 7.597797 4.731608 3.614298 2.131885 3.334712 3.360304 1.785841 0.000000 2.145194 7.708386 2.827394 4.185260 2.877286 3.279706 1.108779 5.186520 4.207064 5.221615 6.562367 4.681891 2.333407 3.334097 4.162063 3.759758 1.794408 1.786421 0.000000 4.624972 3.558073 3.457407 2.163844 3.917707 4.904617 5.924803 1.095041 3.438512 2.180333 2.709873 2.467543 5.010410 6.005526 4.696902 4.676161 6.179902 6.732562 6.198380 0.000000 4.625040 3.558602 3.457411 3.917702 2.163841 5.924769 4.904886 3.438509 1.095039 2.180332 2.709914 5.010409 2.467529 6.732619 6.198499 6.179540 4.675927 6.005784 4.697850 4.344898 0.000000 3.3743219 0.5625876 0.4852005 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3535 LenP2D= 12649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.28D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.640292749504 -457.682292436048 -0.041999686544 -457.738244238265 -0.055951802217 -457.511661718708 0.226582519557 -457.781713392447 -0.270051673739 -457.800355813061 -0.018642420614 -457.800800547323 -0.000444734262 -457.800848220352 -0.000047673029 -457.800852869734 -0.000004649381 -457.800882592309 -0.000029722576 -457.800882525962 0.000000066348 -457.800882718072 -0.000000192111 -457.800882730539 -0.000000012466 -457.800882751847 -0.000000021308 -457.800882752656 -0.000000000809 -457.800882752750 -0.000000000094 -457.800882752739 0.000000000011 -457.800882753 17 4.560770140756e+02 -2.157180965562e+03 6.965547276897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92537038e+00 -1.50067094e-04 2.06213532e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012834934 0.000146408 -0.000135825 -0.077534726 -0.000020823 0.000009177 0.044415200 -0.000053059 0.000062569 -0.013540943 0.020890178 0.000599761 -0.013675293 -0.020817979 -0.000581252 0.002394429 0.008319792 -0.001557588 0.002458633 -0.008308441 0.001566657 0.009138498 0.016445927 -0.001537469 0.009142421 -0.016508239 0.001484825 -0.025331357 0.000031892 -0.000017769 0.068397238 0.000011423 0.000017186 0.004821829 0.002827318 -0.000585663 0.004855275 -0.002889985 0.000591381 0.003863527 -0.003808840 0.000201615 -0.004147720 0.003840961 0.004004131 0.003023468 0.011227029 -0.004540303 0.003062716 -0.011279762 0.004662427 0.003898387 0.003791663 -0.000252518 -0.004192821 -0.003838014 -0.004001832 -0.004099461 0.002961166 -0.000982747 -0.004114366 -0.002968616 0.000993236 0.077534726 0.016018896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.814586352153 -457.814883515804 -0.000297163651 -457.814884196536 -0.000000680732 -457.814812696820 0.000071499716 -457.814810690490 0.000002006330 -457.814813134423 -0.000002443933 -457.814813091257 0.000000043165 -457.814813182209 -0.000000090951 -457.814813185971 -0.000000003762 -457.814813186130 -0.000000000159 -457.814813186157 -0.000000000027 -457.814813186 11 4.553935165240e+02 -2.142450817708e+03 6.895777591115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 V V V V V V V V -14.042238 -13.997890 -9.963500 -9.945398 -9.945388 -9.934230 -9.932843 -9.921816 -9.921796 -9.913382 -9.913360 -0.885728 -0.820542 -0.782691 -0.704492 -0.696017 -0.672943 -0.629855 -0.560875 -0.552105 -0.503594 -0.477231 -0.454600 -0.431020 -0.414383 -0.398653 -0.390314 -0.380547 -0.376705 -0.356605 -0.354379 -0.350048 -0.316138 -0.306916 -0.286091 -0.278725 -0.253792 -0.238650 -0.180612 -0.058399 -0.047348 0.000052 0.044482 0.054707 0.069292 0.079217 0.081773 0.112103 0.115807 0.121322 0.124834 0.127469 0.140975 0.152333 0.169916 0.171205 0.188282 0.201114 0.211138 0.223217 0.225199 0.262014 0.266086 0.286989 0.287766 0.308458 0.310512 0.310589 0.317522 0.334672 0.336284 0.339635 0.360393 0.371745 0.376988 0.399355 0.399391 0.403354 0.409334 0.419489 0.430109 0.440290 0.469649 0.493751 0.494005 0.495222 0.523055 0.561966 0.604376 0.610194 0.627875 0.657472 0.662914 0.702617 0.709551 0.745436 0.770266 0.828551 0.865119 0.896545 0.923626 0.967788 0.969407 0.999667 1.013422 1.035019 1.040462 1.080038 1.082593 1.084876 1.109681 1.118266 1.139248 1.288742 1.288889 1.352795 1.354103 1.451283 1.539143 22.266116 22.510582 22.530833 22.553566 22.562290 22.594437 22.666640 22.725209 22.769926 31.499040 31.536378 22.047367 22.048279 15.957422 15.957282 15.958338 15.955312 15.947998 15.953894 15.955782 15.953526 15.955850 1.831912 2.163445 1.594138 1.662467 1.510962 1.533277 1.574893 1.448031 1.637372 1.130800 1.528643 1.338096 1.005733 1.204025 1.487215 1.161064 0.996479 1.264503 1.168945 1.593114 0.994132 1.383462 1.232300 1.965609 1.493268 1.404285 1.136642 1.560898 1.629175 1.373519 1.863423 1.817414 1.458343 1.134234 1.194363 1.217437 1.188393 1.698889 1.300545 1.299232 0.737110 1.112643 1.376223 1.404542 1.266682 0.839815 1.562834 1.578726 1.740674 1.429842 2.010306 1.339611 1.520020 1.242316 1.570724 1.941307 1.017453 1.426830 1.282062 2.347800 1.340355 1.380682 1.744316 2.251910 1.680199 1.474929 1.559819 2.088309 2.026979 2.465390 1.492154 1.592298 1.596524 2.061109 2.018807 2.324332 2.212440 3.122177 2.072949 2.296310 2.451538 2.185819 1.748026 2.192549 2.495570 2.189637 3.106943 3.928443 2.949818 2.927487 2.910978 3.021219 3.132305 2.670357 3.078413 2.516070 3.176169 2.841512 2.552698 2.648821 2.781106 2.538475 2.785392 2.636023 3.905326 2.712181 3.091130 3.996823 57.413205 57.391285 57.416842 57.395804 57.404773 57.400767 57.393532 57.399511 57.380271 80.060528 80.068809 4.553935165240D+02 PT991.400S Thu Jun 8 23:39:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.169501 -0.015647 0.474269 -0.352979 -0.352859 -0.667909 -0.668465 -0.403462 -0.403538 0.421018 -0.278479 0.247281 0.247579 0.232048 0.245478 0.226635 0.226405 0.232121 0.245659 0.257179 0.257166 0.00000 -9.93423 -9.93284 -9.92182 -9.92180 -9.91338 -9.91336 -0.88573 -0.82054 -0.78269 -0.70449 -0.69602 -0.67294 -0.62986 -0.56087 -0.55211 -0.50359 -0.47723 -0.45460 -0.43102 -0.41438 -0.39865 -0.39031 -0.38055 -0.37671 -0.35661 -0.35438 -0.35005 -0.31614 -0.30692 -0.28609 -0.27873 -0.25379 -0.23865 -0.18061 -0.05840 -0.04735 0.00005 0.04448 0.05471 0.06929 0.07922 0.08177 0.11210 0.11581 0.12132 0.12483 0.12747 0.14098 0.15233 0.16992 0.17121 0.18828 0.20111 0.21114 0.22322 0.22520 0.26201 0.26609 0.28699 0.28777 0.30846 0.31051 0.31059 0.31752 0.33467 0.33628 0.33964 0.36039 0.37174 0.37699 0.39936 0.39939 0.40335 0.40933 0.41949 0.43011 0.44029 0.46965 0.49375 0.49401 0.49522 0.52305 0.56197 0.60438 0.61019 0.62788 0.65747 0.66291 0.70262 0.70955 0.74544 0.77027 0.82855 0.86512 0.89655 0.92363 0.96779 0.96941 0.99967 1.01342 1.03502 1.04046 1.08004 1.08259 1.08488 1.10968 1.11827 1.13925 1.28874 1.28889 1.35279 1.35410 1.45128 1.53914 22.26612 22.51058 22.53083 22.55357 22.56229 22.59444 22.66664 22.72521 22.76993 31.49904 31.53638 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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|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|V|V|V|V|V|V|V|V -14.04224 -13.99789 -9.96350 -9.94540 -9.94539 -9.93423 -9.93284 -9.92182 -9.92180 -9.91338 -9.91336 -0.88573 -0.82054 -0.78269 -0.70449 -0.69602 -0.67294 -0.62986 -0.56087 -0.55211 -0.50359 -0.47723 -0.45460 -0.43102 -0.41438 -0.39865 -0.39031 -0.38055 -0.37671 -0.35661 -0.35438 -0.35005 -0.31614 -0.30692 -0.28609 -0.27873 -0.25379 -0.23865 -0.18061 -0.05840 -0.04735 0.00005 0.04448 0.05471 0.06929 0.07922 0.08177 0.11210 0.11581 0.12132 0.12483 0.12747 0.14098 0.15233 0.16992 0.17121 0.18828 0.20111 0.21114 0.22322 0.22520 0.26201 0.26609 0.28699 0.28777 0.30846 0.31051 0.31059 0.31752 0.33467 0.33628 0.33964 0.36039 0.37174 0.37699 0.39936 0.39939 0.40335 0.40933 0.41949 0.43011 0.44029 0.46965 0.49375 0.49401 0.49522 0.52305 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 1.15908 0.83122 0.80830 0.70264 0.94284 0.93280 1.21906 0.07785 0.04314 0.43517 1.16042 0.82966 0.94973 0.76255 1.06060 0.80444 0.84391 0.16565 0.22284 0.24342 1.17443 0.81412 0.76899 0.31117 0.83405 0.94659 0.78172 -0.08506 -0.15608 0.19007 1.17431 0.81413 0.74691 0.52499 0.91956 0.91295 0.80488 0.03465 0.11942 0.28109 1.17431 0.81413 0.74690 0.52499 0.91956 0.91294 0.80488 0.03467 0.11942 0.28108 1.17426 0.81439 0.73354 0.70779 0.90444 0.82831 0.95359 0.19658 0.11798 0.21465 1.17426 0.81439 0.73354 0.70778 0.90439 0.82836 0.95359 0.19653 0.11802 0.21465 1.17441 0.81398 0.75354 0.57743 0.92600 0.92970 0.74471 0.10967 0.12837 0.23241 1.17441 0.81398 0.75354 0.57742 0.92600 0.92971 0.74471 0.10961 0.12837 0.23242 1.17425 0.81414 0.74918 0.38678 0.86218 0.92737 0.85606 -0.09190 -0.30363 0.22488 1.17460 0.81366 0.78690 0.33183 0.95644 0.78281 0.78816 0.14151 0.27633 0.21706 0.51718 0.23972 0.51718 0.23973 0.51302 0.26637 0.51042 0.25106 0.51046 0.25051 0.51047 0.25048 0.51303 0.26637 0.51041 0.25109 0.51430 0.23637 0.51430 0.23638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.152089 -0.043228 0.419997 -0.332871 -0.332884 -0.645528 -0.645504 -0.390230 -0.390180 0.400673 -0.269296 0.243098 0.243089 0.220608 0.238516 0.239030 0.239045 0.220608 0.238495 0.249328 0.249321 0.00000 3.28970274e+00 -7.43368837e-05 4.09669760e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3616 -0.0002 0.0010 8.3616 -77.4614 -56.2700 -68.7513 0.0004 0.0011 0.6429 -9.9672 11.2243 -1.2571 0.0004 0.0011 0.6429 161.3705 0.0283 -0.1135 -4.6942 0.0049 -0.0028 -9.0961 0.0137 -0.0256 0.1457 -2911.0576 -452.8796 -87.8741 0.0159 -0.3225 0.0038 -7.5326 -0.3588 -10.7336 -452.7415 -433.6903 -99.7746 -1.0794 -0.0895 0.0044 0 -457.8148132 8.599E-9 5.359E-5 -7.4103545,8.3449826,-0.9346281,0.0003266,0.0008194,0.4779704 C01 [X(C9H10N2)] 3.2897027 -0.0000743 0.0004097 @ -0.000269494 -0.000004986 -0.000021004 0.000087150 -0.000010060 -0.000020472 0.000194260 -0.000003905 0.000018631 -0.000075302 0.000017174 0.000007004 -0.000063852 -0.000010598 -0.000008708 0.000062443 -0.000088659 -0.000005856 0.000054649 0.000089246 0.000016626 0.000076774 -0.000004935 -0.000008510 0.000077824 0.000010212 0.000003402 -0.000093546 -0.000011767 -0.000015206 -0.000035713 0.000019706 0.000038568 0.000008470 -0.000002559 -0.000015126 0.000014878 -0.000000088 0.000013091 -0.000011583 0.000022557 0.000009222 0.000008731 0.000010815 -0.000007115 -0.000003754 -0.000009637 0.000017293 -0.000007680 0.000009656 -0.000017286 -0.000009860 -0.000022167 -0.000010517 0.000007255 -0.000008827 0.000007751 -0.000010651 -0.000008448 0.000007422 -0.000010998 0.000007269 -0.000009209 136.1097 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000070967 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2483.inp" -scrdir="/scratch/" chk=000070967-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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 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| 0.000274 0.000055 0.044801 0.011227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.379973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.6647220841 130 304 130 39 39 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 21 21 21 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 0 136.1097 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901228 0.000000 1.393396 5.507832 0.000000 2.463909 4.920227 1.434826 0.000000 2.463986 4.920443 1.434836 2.454878 0.000000 1.470037 7.744312 2.481856 2.874891 3.808800 0.000000 1.470045 7.744633 2.481918 3.808795 2.875112 2.542511 0.000000 3.743387 3.578291 2.468733 1.401684 2.822667 4.276500 4.950403 0.000000 3.743435 3.578588 2.468736 2.822664 1.401682 4.950339 4.276722 2.445223 0.000000 4.268275 2.632953 2.874879 2.459933 2.459935 5.165270 5.165426 1.424041 1.424043 0.000000 5.702904 1.198324 4.309508 3.771753 3.771770 6.565260 6.565442 2.486156 2.486183 1.434629 0.000000 2.719941 5.720580 2.199493 1.092938 3.455183 2.525954 4.184208 2.151465 3.915394 3.438813 4.636256 0.000000 2.720075 5.720903 2.199509 3.455184 1.092935 4.184310 2.526271 3.915394 2.151456 3.438809 4.636273 4.376506 0.000000 2.108909 8.785703 3.385265 3.959438 4.572760 1.100971 2.575216 5.360082 5.826052 6.180524 7.597674 3.613974 4.731801 0.000000 2.145093 7.707601 2.827268 2.876516 4.185436 1.108762 3.280462 4.206352 5.186507 5.221245 6.561932 2.332058 4.682356 1.786372 0.000000 2.143651 7.684483 2.813476 2.858305 4.170265 1.108532 3.289318 4.185324 5.167454 5.199749 6.539268 2.318658 4.669982 1.785909 1.794405 0.000000 2.143582 7.684693 2.813541 4.170556 2.858079 3.290064 1.108515 5.167732 4.185221 5.199870 6.539410 4.670363 2.318022 3.360872 3.761713 4.171409 0.000000 2.108904 8.785929 3.385295 4.572686 3.959636 2.575226 1.100967 5.826041 5.360274 6.180624 7.597797 4.731607 3.614297 2.131884 3.334712 3.360303 1.785841 0.000000 2.145195 7.708386 2.827393 4.185260 2.877286 3.279706 1.108779 5.186520 4.207063 5.221615 6.562367 4.681892 2.333406 3.334098 4.162063 3.759758 1.794407 1.786421 0.000000 4.624972 3.558074 3.457407 2.163844 3.917707 4.904616 5.924803 1.095041 3.438512 2.180333 2.709873 2.467543 5.010410 6.005526 4.696901 4.676160 6.179901 6.732562 6.198380 0.000000 4.625040 3.558602 3.457410 3.917702 2.163840 5.924769 4.904885 3.438509 1.095039 2.180332 2.709914 5.010408 2.467529 6.732619 6.198498 6.179539 4.675927 6.005784 4.697849 4.344898 0.000000 C9H10N2 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 0 136.1097 AuxInfo=1/0/N:6,7,8,9,4,5,11,10,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1/rA:21NN1C3C3C3CCC3C3C3C2HHHHHHHHHH/rB:;s1;s3;s3;s1;s1;s4;s5;s8s9;s2s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.3743219 0.5625876 0.4852005 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= 3741 NPrTT= 19176 LenC2= 3535 LenP2D= 12649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.28D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.665037922908 -457.693623575471 -0.028585652563 -457.743708250537 -0.050084675066 -457.563878183567 0.179830066970 -457.802310920202 -0.238432736635 -457.813997649177 -0.011686728975 -457.814796129865 -0.000798480688 -457.814901171353 -0.000105041488 -457.814905875061 -0.000004703708 -457.814812057310 0.000093817750 -457.814810688072 0.000001369238 -457.814812452982 -0.000001764909 -457.814812454647 -0.000000001665 -457.814812489516 -0.000000034870 -457.814812491348 -0.000000001832 -457.814812491438 -0.000000000090 -457.814812491451 -0.000000000013 -457.814812491449 0.000000000002 -457.814812491 18 4.553935014246e+02 -2.142450822545e+03 6.895777865448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 6.12D+02 2.15D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 2.52D+02 4.30D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 1.52D+00 2.43D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.10D-03 6.79D-03. 42 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 2.25D-07 7.50D-05. 9 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 2.19D-11 7.05D-07. 1 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 2.24D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.458 0.003 99.999 0.002 0.132 53.521 415.533 0.016 190.359 0.002 0.333 80.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.600S Thu Jun 8 23:41:47 2017 -14.04224 -13.99789 -9.96350 -9.94540 -9.94539 -9.93423 -9.93284 -9.92182 -9.92180 -9.91338 -9.91336 -0.88573 -0.82054 -0.78269 -0.70449 -0.69602 -0.67294 -0.62985 -0.56087 -0.55210 -0.50359 -0.47723 -0.45460 -0.43102 -0.41438 -0.39865 -0.39031 -0.38055 -0.37671 -0.35661 -0.35438 -0.35005 -0.31614 -0.30692 -0.28609 -0.27872 -0.25379 -0.23865 -0.18061 -0.05840 -0.04735 0.00005 0.04448 0.05471 0.06929 0.07922 0.08177 0.11210 0.11581 0.12133 0.12483 0.12751 0.14098 0.15233 0.16991 0.17121 0.18829 0.20112 0.21115 0.22321 0.22520 0.26202 0.26608 0.28699 0.28777 0.30847 0.31052 0.31057 0.31751 0.33468 0.33628 0.33964 0.36040 0.37173 0.37699 0.39934 0.39938 0.40336 0.40934 0.41946 0.43011 0.44029 0.46964 0.49374 0.49401 0.49522 0.52306 0.56197 0.60437 0.61019 0.62788 0.65747 0.66291 0.70261 0.70954 0.74543 0.77025 0.82855 0.86511 0.89654 0.92362 0.96778 0.96941 0.99967 1.01343 1.03499 1.04048 1.08004 1.08258 1.08487 1.10968 1.11826 1.13925 1.28875 1.28889 1.35280 1.35411 1.45128 1.53914 22.26612 22.51058 22.53083 22.55356 22.56229 22.59444 22.66664 22.72521 22.76993 31.49904 31.53638 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 21 N N C C C C C C C C C H H H H H H H H H H -0.152134 -0.043229 0.420005 -0.332846 -0.332858 -0.645503 -0.645478 -0.390222 -0.390172 0.400638 -0.269292 0.243083 0.243074 0.220603 0.238513 0.239033 0.239048 0.220603 0.238492 0.249324 0.249317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.152134 -0.043229 0.420005 -0.089763 -0.089784 0.052646 0.052665 -0.140898 -0.140855 0.400638 -0.269292 0.00000 3.28977844e+00 9.89897082e-05 4.84606396e-04 1.98457691e+02 3.19175289e-03 9.99986935e+01 2.33794135e-03 1.31627310e-01 5.35206388e+01 -15.6979 -3.9229 -0.0005 0.0004 0.0004 10.6574 72.9090 81.4381 115.8834 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 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|A|A|A 72.9033 81.0220 115.8692 129.2380 183.7250 194.9144 245.7073 295.8705 327.2180 417.0397 457.8034 478.2881 480.9421 551.2686 552.3120 643.2561 650.4920 733.3839 778.1282 809.3548 826.3611 939.3550 954.9730 962.6805 995.0545 1057.5811 1107.5571 1112.2811 1130.6847 1164.9424 1192.6325 1223.2054 1256.9072 1316.9962 1367.1919 1367.7376 1431.1499 1447.5705 1459.9109 1466.9142 1478.6383 1490.0799 1502.8194 1528.5481 1545.0117 1631.5124 2163.6433 2946.4128 2953.7608 3014.7358 3017.3728 3100.4869 3110.5424 3146.5613 3147.4706 3172.0928 3176.0896 5.1634 2.3107 1.4877 6.9322 2.5417 1.1196 3.5044 3.3475 4.8074 2.9689 4.0397 4.8924 3.2984 2.9336 6.1068 7.4450 4.6709 3.5090 6.2983 1.2512 1.8369 3.1186 1.3693 1.3481 3.0751 1.4975 1.2380 1.3251 1.4728 1.7275 1.4214 2.0222 2.8456 1.4021 4.6533 3.0716 1.3545 2.5053 1.2151 1.0392 1.0450 1.1012 1.1555 2.4475 6.4553 6.0996 12.6207 1.0368 1.0394 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