Gaussian 09 GINC-KIMIK2073 CBGUSER 000070628 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23025.inp" -scrdir="/scratch/" chk=000070628.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 2 0 0 0 0 0 0 0 0 0 1 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 R22 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 2 3 4 3 11 12 13 14 5 15 16 6 7 8 17 9 18 10 19 10 20 21 1.4537 1.4538 1.4638 1.5007 1.0819 1.0824 1.0821 1.0825 1.4916 1.1003 1.0999 1.3949 1.3949 1.395 1.0868 1.3949 1.0868 1.3948 1.086 1.3949 1.0861 1.0861 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 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 A36 2 3 1 1 3 3 11 1 1 2 2 13 1 1 1 5 5 15 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 4 11 12 11 12 12 13 14 13 14 14 5 15 16 15 16 16 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 110.4266 110.3824 115.7111 118.9176 117.8752 118.3975 115.3815 120.0944 115.5506 118.5666 117.7412 114.7683 112.3846 114.4799 108.545 108.7742 107.9771 104.1848 120.0072 119.9977 119.995 120.0084 120.7051 119.2865 120.0006 120.7974 119.2019 119.9927 120.008 119.9993 119.998 120.0057 119.9963 120.0053 120.0001 119.9946 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 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 D41 D42 D43 D44 4 4 4 4 2 2 2 3 3 3 11 11 12 12 1 1 15 15 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 14 5 15 16 5 15 16 13 14 13 14 6 7 6 7 6 7 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 148.6775 4.6292 -4.2283 -148.6943 179.9949 55.2471 -60.6491 113.1663 -11.5815 -127.4776 -145.4849 0.1361 1.3601 146.9811 -90.0131 89.9958 37.8173 -142.1738 150.2999 -29.6912 -179.9869 0.0875 0.0042 -179.9214 179.9865 -0.1268 -0.0046 179.8821 -0.0008 -179.9803 179.9258 -0.0537 0.0016 179.9728 -179.8868 0.0844 -0.0021 -179.992 179.9773 -0.0126 0.0018 179.9917 -179.9695 0.0204 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 126 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= 3403 NPrTT= 17263 LenC2= 3265 LenP2D= 11759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 9.96D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00394 0.01663 0.02077 0.02151 0.02156 0.02156 0.02157 0.02158 0.02160 0.02359 0.02535 0.03700 0.04067 0.04489 0.04789 0.05261 0.06500 0.09970 0.12056 0.12289 0.13468 0.14842 0.15335 0.15998 0.16002 0.16034 0.16050 0.16707 0.17863 0.22002 0.22040 0.22729 0.23623 0.24573 0.28686 0.31685 0.33647 0.33849 0.33901 0.34721 0.35206 0.35225 0.35269 0.35276 0.35340 0.35690 0.35729 0.35784 0.36024 0.37238 0.42217 0.42553 0.43549 0.46461 0.46724 0.48764 RFO step: Lambda=-4.65870819D-08. 1 2 0.00124749 0.00000067 0.00000051 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A36 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 D41 D42 D43 D44 2.84678 2.84963 2.81638 2.87905 2.06784 2.07823 2.07670 2.06750 2.88165 2.11349 2.09532 2.67816 2.67916 2.67149 2.07471 2.66989 2.06899 2.67209 2.07136 2.67348 2.07164 2.07104 2.01947 2.02046 2.01789 2.06389 2.09924 2.04184 2.00590 2.05892 2.01432 2.04823 2.09905 2.00708 1.94964 1.96683 1.85718 1.90591 1.91705 1.86446 2.09698 2.11014 2.07574 2.10683 2.08833 2.08802 2.10181 2.06818 2.11316 2.09555 2.09199 2.09562 2.10076 2.08967 2.09275 2.08564 2.09802 2.09951 2.47835 -0.00052 -0.01049 -2.47911 2.72555 0.57224 -1.46554 1.53420 -0.61911 -2.65689 -2.58693 0.00514 -0.00947 2.58260 -2.65988 0.50944 -0.47245 2.69687 1.56679 -1.54708 -3.10437 0.03813 0.01004 -3.13064 3.10839 -0.04254 -0.00581 3.12644 -0.00672 3.14128 3.13396 -0.00122 -0.00174 3.13957 -3.13374 0.00757 -0.00094 -3.13791 3.13422 -0.00274 0.00514 -3.14108 -3.13617 0.00080 -0.00004 -0.00006 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00015 -0.00013 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00008 0.00002 0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00008 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00006 0.00001 0.00004 0.00004 0.00007 0.00004 -0.00002 -0.00005 0.00011 -0.00007 0.00014 0.00003 -0.00004 -0.00018 -0.00009 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00009 -0.00009 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00011 0.00003 0.00005 -0.00001 0.00026 0.00019 0.00035 0.00017 0.00010 0.00026 0.00009 0.00002 0.00007 0.00000 -0.00196 -0.00175 -0.00195 -0.00175 -0.00217 -0.00197 0.00013 0.00021 -0.00007 0.00001 -0.00012 -0.00006 0.00009 0.00015 0.00001 0.00003 -0.00007 -0.00005 -0.00004 -0.00005 -0.00010 -0.00011 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00006 -0.00015 -0.00010 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00008 -0.00002 0.00007 -0.00006 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00037 0.00003 0.00018 0.00024 -0.00012 -0.00014 -0.00006 0.00019 0.00005 -0.00005 0.00001 -0.00010 0.00005 0.00009 -0.00016 -0.00003 -0.00003 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00004 0.00035 -0.00017 0.00059 0.00043 -0.00024 -0.00030 -0.00034 -0.00041 -0.00048 -0.00052 0.00052 0.00020 -0.00008 -0.00040 0.00000 -0.00021 0.00013 -0.00009 0.00018 -0.00003 -0.00011 -0.00018 0.00010 0.00003 0.00007 0.00020 -0.00014 -0.00002 0.00000 -0.00010 0.00007 -0.00003 0.00009 0.00013 -0.00004 0.00000 -0.00006 -0.00010 0.00005 0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00027 -0.00030 -0.00023 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00006 0.00011 0.00000 0.00008 -0.00011 -0.00005 0.00000 0.00011 -0.00001 0.00008 0.00001 -0.00007 0.00000 0.00000 0.00039 0.00001 0.00024 0.00020 -0.00018 -0.00013 -0.00002 0.00023 0.00011 -0.00001 -0.00002 -0.00015 0.00016 0.00002 -0.00001 0.00000 -0.00007 -0.00010 -0.00007 0.00006 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00015 -0.00015 0.00000 0.00006 -0.00006 0.00000 -0.00007 0.00007 -0.00001 -0.00006 0.00007 0.00046 -0.00015 0.00063 0.00042 0.00002 -0.00011 0.00001 -0.00025 -0.00037 -0.00025 0.00061 0.00022 -0.00001 -0.00040 -0.00196 -0.00197 -0.00182 -0.00183 -0.00199 -0.00200 0.00002 0.00003 0.00003 0.00004 -0.00005 0.00014 -0.00005 0.00013 0.00001 -0.00007 0.00000 -0.00008 0.00005 0.00008 -0.00014 -0.00011 -0.00002 -0.00005 0.00006 0.00004 -0.00001 0.00002 -0.00004 -0.00002 2.84651 2.84933 2.81615 2.87904 2.06786 2.07825 2.07673 2.06753 2.88172 2.11359 2.09532 2.67824 2.67905 2.67144 2.07470 2.67000 2.06897 2.67217 2.07138 2.67341 2.07164 2.07105 2.01987 2.02047 2.01812 2.06409 2.09906 2.04171 2.00588 2.05915 2.01444 2.04822 2.09903 2.00692 1.94980 1.96685 1.85716 1.90591 1.91698 1.86436 2.09692 2.11020 2.07574 2.10683 2.08829 2.08806 2.10181 2.06833 2.11300 2.09555 2.09205 2.09557 2.10075 2.08961 2.09283 2.08563 2.09796 2.09958 2.47881 -0.00067 -0.00986 -2.47869 2.72557 0.57213 -1.46553 1.53395 -0.61948 -2.65714 -2.58632 0.00536 -0.00948 2.58220 -2.66184 0.50747 -0.47427 2.69504 1.56480 -1.54908 -3.10435 0.03816 0.01007 -3.13061 3.10834 -0.04241 -0.00586 3.12657 -0.00671 3.14121 3.13396 -0.00130 -0.00169 3.13965 -3.13389 0.00746 -0.00096 -3.13796 3.13429 -0.00271 0.00513 -3.14106 -3.13621 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.004536 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.128176e-08 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 R22 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 2 3 4 3 11 12 13 14 5 15 16 6 7 8 17 9 18 10 19 10 20 21 1.5064 1.508 1.4904 1.5235 1.0943 1.0998 1.0989 1.0941 1.5249 1.1184 1.1088 1.4172 1.4177 1.4137 1.0979 1.4128 1.0949 1.414 1.0961 1.4147 1.0963 1.0959 -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 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 A36 2 3 1 1 3 3 11 1 1 2 2 13 1 1 1 5 5 15 4 4 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 4 11 12 11 12 12 13 14 13 14 14 5 15 16 15 16 16 6 7 7 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 115.7073 115.7638 115.6164 118.2524 120.2774 116.9887 114.9294 117.9676 115.4122 117.355 120.2665 114.9971 111.7063 112.6913 106.4084 109.2007 109.8388 106.8258 120.1482 120.9022 118.931 120.7126 119.6527 119.6346 120.4247 118.4981 121.075 120.0664 119.8622 120.0704 120.3644 119.7295 119.906 119.4984 120.2079 120.2932 -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 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 D41 D42 D43 4 4 4 4 2 2 2 3 3 3 11 11 12 12 1 1 15 15 16 16 4 4 7 7 4 4 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 11 12 13 14 5 15 16 5 15 16 13 14 13 14 6 7 6 7 6 7 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 141.9991 -0.0297 -0.6011 -142.0423 156.1625 32.7871 -83.9692 87.903 -35.4724 -152.2287 -148.2204 0.2944 -0.5426 147.9722 -152.3999 29.1886 -27.0692 154.5192 89.7705 -88.641 -177.8674 2.1848 0.5752 -179.3726 178.0978 -2.4376 -0.3328 179.1319 -0.3851 179.9823 179.5627 -0.0699 -0.0995 179.8843 -179.5502 0.4336 -0.0541 -179.789 179.5778 -0.1572 0.2947 -179.9706 -179.6891 -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|-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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453670 0.000000 1.453814 1.500656 0.000000 1.463797 2.396069 2.395545 0.000000 2.455678 3.736672 3.417647 1.491553 0.000000 3.291743 4.560108 3.797304 2.500291 1.394890 0.000000 3.291440 4.559888 4.524474 2.500138 1.394851 2.415926 0.000000 4.521625 5.870037 5.094126 3.782195 2.416184 1.394961 2.789868 0.000000 4.521340 5.869814 5.656954 3.782015 2.416046 2.789680 1.394950 2.416025 0.000000 5.024692 6.425422 5.894040 4.281368 2.789815 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0.01512 0.04374 0.05354 0.00457 0.00000 -0.00001 -0.00013 0.00000 -0.00016 -0.00038 -0.00030 0.00006 0.00005 0.00004 0.00047 0.03173 -0.04973 -0.00133 0.07194 0.02437 -0.06791 -0.00504 0.07255 0.07863 0.12070 -0.04596 -0.06213 -0.06718 -0.04857 0.09574 0.11169 0.02255 0.04734 0.13609 -0.01665 0.07907 -0.05251 0.00082 0.00108 -0.00448 0.00166 -0.00008 0.01317 0.02986 -0.00047 -0.03117 -0.03519 -0.02751 0.01150 -0.04114 -0.01840 -0.00955 -0.00333 0.02766 -0.00049 0.01593 0.05790 -0.03738 0.06237 -0.14124 -0.01528 -0.02285 -0.03069 -0.00420 0.02616 0.01377 -0.04995 -0.01378 0.06531 -0.06314 -0.00485 0.04703 0.08711 -0.10018 -0.03798 0.03236 0.05544 -0.01285 -0.02124 0.01101 0.01294 -0.00668 0.05197 -0.02319 0.02952 0.06581 0.02098 0.00342 -0.16488 0.06166 0.06033 -0.00865 -0.02048 -0.09203 -0.01861 -0.00844 0.03705 -0.01232 0.20410 0.06394 -0.00808 -0.09998 -0.02757 -0.00280 -0.05518 -0.32746 0.58524 0.57046 -0.17309 0.54108 0.35235 -0.81624 0.05167 0.04140 0.69020 0.28405 0.02183 -0.00124 0.01231 0.00056 -0.00082 0.00910 0.00089 -0.00216 0.01165 -0.00031 -0.00017 -0.00008 0.00090 -0.00008 -0.00089 0.00267 0.00229 0.00011 -0.00043 -0.00043 0.00089 -0.00691 -0.00003 0.00031 -0.00889 -0.00366 0.00543 0.00118 -0.00939 0.04582 0.05971 -0.02804 -0.03239 -0.01684 -0.04594 0.08918 0.09940 0.02029 0.04727 0.12773 -0.01512 0.07720 -0.05101 0.00194 0.00681 -0.01326 0.01688 -0.00137 0.11928 0.29337 0.12044 -0.35145 -0.61261 -0.07154 0.04281 -0.37564 -0.46677 -0.31500 0.13749 0.29455 0.32336 0.02966 0.50083 -0.23717 0.60082 -1.03994 -0.03812 -0.14692 -0.09339 0.06200 -0.32473 -0.51286 0.37471 -0.04072 0.24858 -0.08170 0.15736 0.46485 1.18428 -2.92462 -0.23910 0.26208 0.40160 -0.23118 -0.13247 -0.19988 -0.06158 0.38520 0.59899 -0.05694 0.36871 -0.07884 0.30792 -2.23972 -3.18135 0.26396 -0.63251 -0.11876 -0.15648 -0.82521 -0.33067 -0.11615 0.11846 0.11559 -0.65786 0.37640 0.10029 0.58038 -0.90486 0.15973 0.59204 0.77257 -1.45862 -1.34668 0.48033 -1.83212 -1.29554 2.96337 -0.38817 -0.31372 -2.07859 -1.05995 -0.09404 0.01332 -0.12178 -0.00580 0.00891 -0.05998 -0.03470 0.05507 -0.02697 0.01691 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|21 H 1S|2S 1.15977 0.83027 0.88071 0.79969 0.88859 0.95834 1.09044 0.03909 0.12220 0.27668 1.17419 0.81431 0.75081 0.57191 0.83494 0.89218 0.96236 0.08855 0.12287 0.22278 1.17421 0.81429 0.75319 0.57074 0.87321 0.84271 0.96944 0.12579 0.07648 0.25031 1.17425 0.81407 0.73395 0.69655 0.87849 0.96142 0.83829 0.09075 0.26305 0.14040 1.17435 0.81391 0.76196 0.33459 0.90513 0.92695 0.77784 -0.15232 -0.24619 0.16297 1.17436 0.81401 0.75360 0.53089 0.92151 0.93349 0.77968 0.10353 0.15255 0.24558 1.17436 0.81401 0.75508 0.52945 0.91925 0.93925 0.77348 0.08195 0.19174 0.22968 1.17438 0.81411 0.75647 0.50091 0.91689 0.94010 0.76871 0.01835 0.11937 0.22537 1.17438 0.81412 0.75661 0.50075 0.92099 0.93556 0.76860 0.04988 0.07754 0.23496 1.17438 0.81414 0.75603 0.51243 0.93283 0.91918 0.77343 0.15465 -0.02940 0.23500 0.52083 0.23258 0.51994 0.25571 0.51971 0.25897 0.52132 0.23118 0.51952 0.29253 0.51898 0.25867 0.52125 0.24788 0.52046 0.24019 0.52117 0.25063 0.52102 0.24982 0.52075 0.24723 -0.7618 0.5312 -1.3586 1.6457 -52.2812 -54.3806 -62.9210 -0.7592 3.7852 0.4672 4.2464 2.1470 -6.3934 -0.7592 3.7852 0.4672 17.7068 -0.8440 1.7083 9.2885 -1.7987 9.0102 -4.7401 0.4785 0.1792 -3.3296 -1747.0227 -349.8240 -144.8828 25.7672 4.7345 -0.6918 -4.4510 -11.7661 2.8630 -347.1489 -332.4832 -90.3486 1.1376 1.2789 -3.0452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506449 0.000000 1.507959 1.523527 0.000000 1.490363 2.537390 2.539458 0.000000 2.495516 3.834040 3.324724 1.524906 0.000000 3.768191 4.935189 4.373373 2.550421 1.417220 0.000000 2.884406 4.377268 3.702640 2.560464 1.417749 2.441824 0.000000 4.919777 6.192755 5.460667 3.854705 2.460396 1.413691 2.825222 0.000000 4.276767 5.754430 4.934850 3.858473 2.456594 2.818903 1.412842 2.443557 0.000000 5.128608 6.542080 5.699965 4.370401 2.845951 2.449678 2.453246 1.414008 1.414745 0.000000 2.211824 1.094254 2.280266 3.429431 4.687275 5.889950 5.021355 7.106642 6.401796 7.329646 0.000000 2.246618 1.099754 2.247517 2.699553 4.138057 5.014672 4.967755 6.368921 6.329097 6.935253 1.849683 0.000000 2.244090 2.251105 1.098943 2.696890 3.320274 4.051615 3.946104 5.131904 5.043986 5.559519 3.173533 2.527599 0.000000 2.210635 2.280000 1.094075 3.429539 3.957080 5.064455 3.972702 5.980053 5.082989 5.992273 2.626679 3.170045 1.849545 0.000000 2.181292 2.680334 2.696082 1.118409 2.167478 2.663777 3.432781 4.062718 4.601050 4.858113 3.716570 2.435517 2.460779 3.734949 0.000000 2.093853 2.950825 3.402746 1.108797 2.168503 3.067110 3.069340 4.327833 4.328019 4.842021 3.645875 2.992256 3.697783 4.268471 1.788348 0.000000 4.115204 5.027787 4.625881 2.750850 2.180241 1.097888 3.438039 2.176874 3.916762 3.441783 6.048707 4.865649 4.146431 5.466021 2.435830 3.181583 0.000000 2.521129 3.982371 3.408878 2.745629 2.165633 3.427158 1.094860 3.919943 2.188995 3.451316 4.421253 4.756787 3.941459 3.493722 3.757136 3.165945 4.333162 0.000000 5.884569 7.073563 6.349271 4.727129 3.450316 2.177869 3.921321 1.096119 3.439027 2.180393 8.034675 7.138294 5.894880 6.910829 4.752778 5.158826 2.502339 5.015996 0.000000 4.912610 6.383987 5.533672 4.734591 3.446890 3.915154 2.175797 3.437942 1.096266 2.179410 6.903457 7.077701 5.761090 5.489832 5.559532 5.160764 5.013007 2.521660 4.346753 0.000000 6.192855 7.611663 6.712793 5.466305 3.941899 3.443846 3.446815 2.181726 2.183303 1.095948 8.382629 8.021529 6.548554 6.929694 5.933114 5.914700 4.347418 4.360027 2.514649 2.514146 0.000000 3.5738709 0.7299387 0.6612556 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= 121 121 121 121 121 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 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= 3403 NPrTT= 17263 LenC2= 3273 LenP2D= 11732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.514422383890 -403.576208363257 -0.061785979367 -403.669978719519 -0.093770356262 -403.669318759292 0.000659960227 -403.671231399614 -0.001912640322 -403.671341521073 -0.000110121459 -403.671354938347 -0.000013417274 -403.671256406642 0.000098531705 -403.671256602321 -0.000000195678 -403.671256587577 0.000000014743 -403.671256634943 -0.000000047365 -403.671256637615 -0.000000002672 -403.671256637805 -0.000000000190 -403.671256637806 -0.000000000001 -403.671256637803 0.000000000003 -403.671256638 15 4.023518529064e+02 -1.908698090966e+03 6.171945450619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207895. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99719233e-01 2.08985726e-01 -5.34518167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030809353 -0.011658958 0.003055324 -0.031258048 -0.005818603 0.000373346 -0.021718130 0.025007609 0.016433511 0.016522674 -0.019775872 -0.015544116 -0.009137745 0.001099420 -0.002199740 0.001027853 0.008973277 -0.000670001 0.003117726 -0.009072683 0.001485000 0.004313621 0.011036622 0.000981516 0.005657972 -0.009559396 0.002764407 0.012778364 0.001769653 0.003311202 -0.005786873 -0.006035112 0.003680201 -0.002783419 -0.001601574 -0.010137818 0.002979944 0.006413196 -0.007603067 -0.001670846 0.005960387 0.006834509 -0.007074982 0.009156550 -0.004151794 -0.001510438 -0.007025092 0.000969254 -0.005178714 0.004394753 -0.002088810 -0.004783337 -0.004905163 -0.000622205 0.003049526 0.006218194 0.000213771 0.003993484 -0.005364073 0.001380678 0.006652015 0.000786867 0.001534832 0.031258048 0.009699250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.687380718641 -403.687670828488 -0.000290109847 -403.687668921233 0.000001907255 -403.687672924664 -0.000004003430 -403.687753442550 -0.000080517886 -403.687753275885 0.000000166665 -403.687753577011 -0.000000301126 -403.687753594338 -0.000000017327 -403.687753602118 -0.000000007780 -403.687753602181 -0.000000000063 -403.687753602176 0.000000000005 -403.687753602184 -0.000000000009 -403.687753602 12 4.015682154887e+02 -1.894400349323e+03 6.105934229038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207021. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -14.002037 -9.927726 -9.925416 -9.923385 -9.909371 -9.901804 -9.900528 -9.900138 -9.899660 -9.893663 -0.880696 -0.771165 -0.703332 -0.667189 -0.639382 -0.556281 -0.555354 -0.536377 -0.512503 -0.458721 -0.439882 -0.431044 -0.401991 -0.388836 -0.378485 -0.365191 -0.358130 -0.332852 -0.312600 -0.309562 -0.295101 -0.285950 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1.433282 0.992516 1.071990 1.205453 1.321226 1.243914 1.266669 1.195190 1.218874 1.066901 1.037235 1.376139 1.354829 1.408202 1.553606 1.131055 1.183019 1.686372 1.369270 1.396498 1.434962 1.568006 1.241815 1.412717 1.380224 1.240760 1.301627 1.120413 1.169832 1.370943 1.310875 1.036510 1.135580 1.334707 1.158078 1.273719 1.010258 1.175438 1.192808 1.571648 1.369703 1.290103 1.297692 1.291689 1.146454 1.600223 1.585103 1.878225 1.611562 2.052866 1.970298 2.004210 2.154169 1.585302 1.715570 1.825591 1.767751 1.864632 2.004687 2.378101 1.527754 1.653971 2.027435 1.678223 2.158581 1.963982 2.208024 3.339652 2.130934 1.934342 2.869010 2.334387 2.189349 2.534133 2.967704 2.963178 2.646093 2.903378 2.854991 3.006154 2.879067 2.762759 3.048201 2.575314 2.650815 2.600453 2.524008 2.512570 2.757797 2.782145 3.023887 2.843187 3.361024 3.233278 57.409707 57.408855 57.411137 57.406097 57.379607 57.401643 57.386503 57.396120 57.381028 80.073138 4.015682154887D+02 PT1010.600S Fri Jun 9 03:02:31 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 C C C C C C C C C H H H H H H H H H H H -0.045774 -0.434905 -0.450372 -0.591226 0.540820 -0.409203 -0.408262 -0.234659 -0.233386 -0.242688 0.246591 0.224346 0.221316 0.247503 0.187955 0.222348 0.230868 0.239347 0.228200 0.229166 0.232016 0.00000 -9.90180 -9.90053 -9.90014 -9.89966 -9.89366 -0.88070 -0.77117 -0.70333 -0.66719 -0.63938 -0.55628 -0.55535 -0.53638 -0.51250 -0.45872 -0.43988 -0.43104 -0.40199 -0.38884 -0.37848 -0.36519 -0.35813 -0.33285 -0.31260 -0.30956 -0.29510 -0.28595 -0.27516 -0.21956 -0.21384 -0.18683 -0.03226 -0.03143 0.06229 0.07145 0.08592 0.09766 0.10311 0.11195 0.11539 0.13701 0.14624 0.15639 0.16647 0.17283 0.17667 0.18599 0.20689 0.22126 0.22574 0.23114 0.24212 0.26568 0.27224 0.27953 0.28011 0.29838 0.30925 0.32090 0.33432 0.34034 0.34804 0.36408 0.37073 0.37393 0.38893 0.39809 0.40921 0.41392 0.41844 0.42690 0.44306 0.44513 0.47260 0.49522 0.50346 0.53226 0.54099 0.60214 0.61999 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|21 H 1S|2S 1.15983 0.83032 0.87496 0.82659 0.87614 1.09258 0.92890 0.07616 0.32532 0.12370 1.17430 0.81435 0.74846 0.59627 0.80797 0.92466 0.90951 0.08695 0.19743 0.14843 1.17431 0.81435 0.74982 0.59339 0.86049 0.89671 0.88380 0.13555 0.16989 0.13697 1.17434 0.81414 0.73437 0.68558 0.85847 0.91562 0.86430 0.08757 0.24200 0.14955 1.17442 0.81402 0.75966 0.38534 0.88422 0.86463 0.82855 -0.10350 -0.08481 0.03423 1.17439 0.81408 0.75081 0.55228 0.90674 0.87097 0.83470 0.09895 0.18857 0.23596 1.17439 0.81405 0.75288 0.55890 0.91392 0.87279 0.82470 0.07280 0.21753 0.17503 1.17442 0.81416 0.75597 0.51487 0.90637 0.87168 0.82436 0.05727 0.15623 0.14456 1.17442 0.81414 0.75537 0.52053 0.90454 0.86628 0.83123 0.01171 0.13245 0.21146 1.17442 0.81418 0.75540 0.52783 0.92108 0.85689 0.82440 0.15392 0.06603 0.14985 0.51477 0.24642 0.51254 0.27755 0.51210 0.26622 0.51512 0.24402 0.51201 0.30735 0.51138 0.24224 0.51650 0.25651 0.51185 0.21535 0.51646 0.26021 0.51634 0.25995 0.51617 0.25766 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 C C C C C C C C C H H H H H H H H H H H -0.114485 -0.408333 -0.415263 -0.525956 0.443241 -0.427435 -0.377015 -0.219889 -0.222130 -0.244006 0.238811 0.209908 0.221679 0.240864 0.180634 0.246376 0.226991 0.272792 0.223334 0.223716 0.226167 0.00000 -3.61260184e-01 5.01004232e-01 -1.57267687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9182 1.2734 -0.3997 1.6200 -52.6876 -59.8362 -58.2422 -0.6402 2.4391 -3.5999 4.2344 -2.9142 -1.3202 -0.6402 2.4391 -3.5999 15.3980 5.8275 13.6374 8.5557 4.6857 8.6852 -1.4783 -0.7899 2.4549 -5.1536 -1722.9574 -283.6596 -280.7242 -43.2189 40.2078 -91.5618 39.6073 1.1282 47.2881 -343.5013 -348.7878 -84.5283 -5.8635 -2.4764 -32.1838 0 -403.6877536 3.086E-9 3.197E-5 3.1481401,-2.1666087,-0.9815314,-0.475956,1.8134284,-2.6764099 C01 [X(C9H11N1)] -0.3612602 0.5010042 -0.1572677 @ -0.000092860 0.000096896 -0.000025938 0.000091723 -0.000032547 0.000007812 0.000042275 -0.000060900 -0.000089240 0.000006504 -0.000047745 0.000066531 0.000011954 -0.000023476 0.000011137 0.000032166 0.000014305 -0.000004800 -0.000059200 0.000022530 -0.000033250 -0.000019828 0.000011491 -0.000016635 0.000040403 0.000006878 0.000005186 -0.000004235 -0.000037306 0.000023761 -0.000021647 0.000014273 0.000014910 -0.000018713 0.000012374 0.000004734 -0.000008712 0.000017292 0.000022960 -0.000000572 0.000013064 0.000014078 -0.000008071 0.000024641 -0.000011067 -0.000007551 0.000000653 0.000006431 -0.000002627 -0.000005077 0.000002118 0.000012378 -0.000006208 0.000007849 0.000011195 -0.000006428 -0.000000308 -0.000008024 -0.000011007 -0.000000726 0.000003443 -0.000003704 -0.000005543 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000070628 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23708.inp" -scrdir="/scratch/" chk=000070628-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 000070628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 2 0 0 0 0 0 0 0 0 0 1 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| 0.000159 0.000046 0.035946 0.013018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 478.5509490735 122 284 122 36 36 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506449 0.000000 1.507959 1.523528 0.000000 1.490363 2.537390 2.539458 0.000000 2.495515 3.834040 3.324724 1.524906 0.000000 3.768191 4.935189 4.373373 2.550421 1.417220 0.000000 2.884406 4.377268 3.702641 2.560465 1.417748 2.441824 0.000000 4.919777 6.192755 5.460668 3.854705 2.460397 1.413692 2.825222 0.000000 4.276767 5.754430 4.934849 3.858473 2.456593 2.818903 1.412842 2.443557 0.000000 5.128608 6.542080 5.699965 4.370402 2.845951 2.449679 2.453246 1.414008 1.414745 0.000000 2.211824 1.094254 2.280267 3.429431 4.687275 5.889949 5.021356 7.106642 6.401795 7.329646 0.000000 2.246618 1.099754 2.247517 2.699554 4.138058 5.014672 4.967756 6.368921 6.329097 6.935253 1.849683 0.000000 2.244089 2.251105 1.098942 2.696889 3.320274 4.051614 3.946104 5.131904 5.043985 5.559519 3.173532 2.527599 0.000000 2.210635 2.280000 1.094075 3.429539 3.957080 5.064455 3.972703 5.980054 5.082989 5.992273 2.626679 3.170045 1.849545 0.000000 2.181291 2.680333 2.696082 1.118409 2.167478 2.663777 3.432781 4.062718 4.601050 4.858113 3.716569 2.435517 2.460779 3.734949 0.000000 2.093853 2.950825 3.402746 1.108797 2.168503 3.067109 3.069339 4.327833 4.328018 4.842020 3.645874 2.992257 3.697783 4.268471 1.788348 0.000000 4.115204 5.027787 4.625881 2.750851 2.180242 1.097888 3.438040 2.176875 3.916762 3.441783 6.048707 4.865649 4.146431 5.466021 2.435830 3.181583 0.000000 2.521129 3.982371 3.408878 2.745629 2.165633 3.427158 1.094861 3.919943 2.188995 3.451316 4.421253 4.756788 3.941459 3.493722 3.757136 3.165945 4.333162 0.000000 5.884568 7.073562 6.349271 4.727129 3.450316 2.177869 3.921320 1.096118 3.439027 2.180393 8.034674 7.138294 5.894879 6.910829 4.752778 5.158825 2.502338 5.015995 0.000000 4.912610 6.383987 5.533672 4.734591 3.446890 3.915155 2.175797 3.437942 1.096267 2.179411 6.903457 7.077701 5.761090 5.489833 5.559532 5.160764 5.013008 2.521660 4.346754 0.000000 6.192855 7.611664 6.712794 5.466305 3.941899 3.443847 3.446815 2.181726 2.183304 1.095949 8.382629 8.021530 6.548554 6.929695 5.933114 5.914700 4.347419 4.360027 2.514649 2.514147 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,2,3,4,5,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 3.5738704 0.7299388 0.6612556 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= 3403 NPrTT= 17263 LenC2= 3273 LenP2D= 11732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.548829241512 -403.603833406741 -0.055004165229 -403.686097378875 -0.082263972134 -403.684689053038 0.001408325837 -403.687649754573 -0.002960701535 -403.687807839470 -0.000158084898 -403.687817002031 -0.000009162561 -403.687777753112 0.000039248919 -403.687777813358 -0.000000060245 -403.687777861171 -0.000000047814 -403.687777882820 -0.000000021649 -403.687777885750 -0.000000002930 -403.687777885927 -0.000000000177 -403.687777885935 -0.000000000008 -403.687777885948 -0.000000000013 -403.687777886 15 4.015680670524e+02 -1.894400012120e+03 6.105932181077e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207225. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29204501. 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= 7503 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= 4.69D-15 1.52D-09 XBig12= 1.93D+02 6.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 4.19D+01 1.09D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 1.88D-01 6.18D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 2.39D-05 7.28D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 6.57D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 4.01D-13 5.81D-08. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 3.03D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.686 -2.108 98.719 9.697 1.908 62.763 213.187 -5.782 197.601 26.207 9.756 104.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536S Fri Jun 9 03:04:52 2017 -14.00204 -9.92772 -9.92541 -9.92339 -9.90938 -9.90181 -9.90054 -9.90014 -9.89967 -9.89367 -0.88069 -0.77117 -0.70333 -0.66720 -0.63938 -0.55628 -0.55535 -0.53638 -0.51250 -0.45872 -0.43988 -0.43104 -0.40199 -0.38884 -0.37849 -0.36520 -0.35813 -0.33285 -0.31261 -0.30956 -0.29511 -0.28595 -0.27516 -0.21957 -0.21384 -0.18683 -0.03227 -0.03144 0.06228 0.07145 0.08592 0.09766 0.10310 0.11195 0.11539 0.13700 0.14623 0.15639 0.16646 0.17282 0.17667 0.18599 0.20690 0.22125 0.22573 0.23107 0.24213 0.26568 0.27223 0.27952 0.28010 0.29834 0.30924 0.32088 0.33429 0.34033 0.34804 0.36407 0.37074 0.37391 0.38889 0.39808 0.40922 0.41389 0.41837 0.42690 0.44305 0.44515 0.47260 0.49525 0.50345 0.53224 0.54100 0.60213 0.61997 0.63137 0.64784 0.66909 0.72059 0.74606 0.78868 0.82896 0.89773 0.90201 0.90678 0.91572 0.94196 0.97169 1.00945 1.02485 1.04391 1.09560 1.10886 1.13892 1.17448 1.19108 1.22688 1.26653 1.29754 1.34240 1.48423 1.49275 22.30429 22.46246 22.53928 22.56095 22.59462 22.61969 22.66344 22.68591 22.78198 31.50206 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 C C C C C C C C C H H H H H H H H H H H -0.114432 -0.408394 -0.415288 -0.525796 0.443015 -0.427490 -0.376989 -0.219872 -0.222105 -0.243980 0.238852 0.209889 0.221707 0.240847 0.180616 0.246338 0.227029 0.272843 0.223341 0.223712 0.226157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.114432 0.040346 0.047267 -0.098842 0.443015 -0.200461 -0.104146 0.003469 0.001606 -0.017823 0.00000 -2.98662538e-01 4.83004497e-01 2.89276114e-01 1.29685571e+02 -2.10822492e+00 9.87188305e+01 9.69732219e+00 1.90849586e+00 6.27627796e+01 -5.5121 -0.0005 -0.0005 0.0002 9.9458 15.2672 33.3599 67.3308 134.6566 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 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