Gaussian 09 GINC-KIMIK2068 CBGUSER 000140541 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31065.inp" -scrdir="/scratch/" chk=000140541.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 000140541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 R23 R24 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 6 4 7 8 4 13 14 9 15 10 16 11 17 12 18 11 19 12 20 21 22 1.5856 1.5288 1.4966 1.4967 1.5288 1.4965 1.4965 1.3464 1.0864 1.0864 1.3393 1.0865 1.3393 1.0864 1.3393 1.0864 1.3393 1.0865 1.4402 1.0854 1.4402 1.0854 1.0855 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 1 1 1 4 4 7 1 1 4 2 2 3 1 1 9 1 1 10 2 2 11 2 2 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 4 7 8 7 8 8 4 13 13 3 14 14 9 15 15 10 16 16 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 85.5132 116.2016 116.2046 112.5829 112.5682 111.3739 85.5129 116.2008 116.2001 112.5748 112.5824 111.374 94.4874 132.7362 132.7764 94.4864 132.74 132.7736 120.5678 119.5638 119.8676 120.556 119.5693 119.8739 120.5714 119.564 119.8639 120.576 119.5584 119.8647 123.2065 119.8154 116.9617 123.2172 119.806 116.9601 123.2049 119.8166 116.9622 123.1981 119.8194 116.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 3 3 6 6 2 2 3 3 5 5 1 1 7 7 8 8 1 1 4 4 8 8 1 1 4 4 7 7 1 1 13 13 1 1 15 15 1 1 16 16 2 2 17 17 2 2 18 18 5 5 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 4 7 8 4 7 8 4 7 8 4 13 4 13 4 13 9 15 9 15 9 15 10 16 10 16 10 16 3 14 3 14 3 14 11 17 11 17 11 17 12 18 12 18 12 18 2 14 2 14 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 22 0.0553 -112.9334 113.0524 113.0532 0.0645 -133.9496 -112.9267 134.0847 0.0705 -0.0627 179.9797 -116.6161 63.4264 116.4921 -63.4654 1.6637 -178.6534 97.9928 -82.3244 -134.4808 45.202 -1.77 178.5653 -98.0925 82.2428 134.3732 -45.2915 -0.0627 179.9831 116.4886 -63.4655 -116.6143 63.4316 -1.7474 178.5612 -98.0714 82.2372 134.3895 -45.302 1.6778 -178.6582 98.0056 -82.3304 -134.4593 45.2046 0.0651 -179.9808 -179.9774 -0.0233 -1.8361 179.6815 178.482 -0.0004 1.8428 -179.6894 -178.4936 -0.0257 1.8219 -179.6913 -178.4876 -0.0008 -1.8546 179.6786 178.4824 0.0156 0.0355 -178.4915 178.5582 0.0312 0.0357 178.5433 -178.4727 0.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4171 LenP2D= 15354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00660 0.00782 0.01038 0.01401 0.01484 0.01516 0.01666 0.01682 0.01753 0.02118 0.02148 0.02156 0.02164 0.02481 0.02490 0.03560 0.04035 0.04930 0.08062 0.09611 0.10594 0.10964 0.14274 0.15052 0.15786 0.15981 0.15982 0.15989 0.16000 0.16000 0.16000 0.16000 0.16042 0.18487 0.20986 0.21972 0.21983 0.26233 0.29698 0.31488 0.31518 0.31828 0.32036 0.35109 0.35221 0.35224 0.35226 0.35231 0.35261 0.35338 0.35346 0.35347 0.35588 0.37435 0.37645 0.48827 0.54342 0.54551 0.55665 0.58788 RFO step: Lambda=-1.59759431D-06. 1 2 3 0.00127263 0.00000131 0.00000000 0.00002730 0.00002728 0.00002728 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 A39 A40 A41 A42 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.09651 2.92889 2.86102 2.86100 2.92889 2.86100 2.86102 2.58663 2.06753 2.06753 2.58455 2.07729 2.58455 2.07728 2.58455 2.07728 2.58455 2.07729 2.77737 2.07309 2.77737 2.07309 2.07309 2.07309 1.48364 2.01037 2.01027 1.96485 1.96452 1.97751 1.48364 2.01027 2.01037 1.96451 1.96485 1.97751 1.65795 2.28272 2.34251 1.65795 2.28272 2.34252 2.13783 2.04197 2.10338 2.13788 2.04191 2.10339 2.13787 2.04191 2.10340 2.13783 2.04197 2.10338 2.13265 2.08998 2.05966 2.13267 2.08997 2.05966 2.13267 2.08997 2.05966 2.13265 2.08998 2.05966 -0.00057 -1.96597 1.96521 1.96521 -0.00018 -2.35219 -1.96597 2.35181 -0.00019 0.00065 -3.14144 -2.01054 1.13056 2.01170 -1.13038 -0.07211 3.07257 1.59017 -1.54833 -2.43877 0.70591 0.07237 -3.07266 -1.58970 1.54846 2.43908 -0.70595 0.00065 -3.14144 2.01170 -1.13039 -2.01054 1.13055 0.07235 -3.07266 -1.58972 1.54845 2.43906 -0.70595 -0.07212 3.07257 1.59016 -1.54833 -2.43879 0.70590 -0.00068 3.14143 3.14143 0.00036 0.07727 -3.11064 -3.06752 0.02776 -0.07725 3.11042 3.06790 -0.02762 -0.07723 3.11043 3.06790 -0.02762 0.07729 -3.11062 -3.06751 0.02776 -0.00011 3.09618 -3.09615 0.00014 -0.00011 -3.09615 3.09617 0.00013 0.00032 -0.00001 -0.00008 -0.00006 -0.00001 -0.00006 -0.00008 0.00003 0.00000 0.00000 0.00016 -0.00005 0.00015 -0.00005 0.00015 -0.00005 0.00016 -0.00005 -0.00023 0.00002 -0.00023 0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00007 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00007 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00013 -0.00008 -0.00006 0.00014 -0.00009 -0.00006 0.00014 -0.00009 -0.00004 0.00013 -0.00008 0.00007 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00007 -0.00001 -0.00006 0.00002 0.00005 -0.00004 -0.00004 -0.00001 -0.00010 0.00005 0.00008 -0.00001 -0.00003 -0.00001 0.00002 0.00004 -0.00004 -0.00003 0.00006 0.00003 -0.00003 -0.00005 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00003 0.00006 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00002 0.00005 0.00004 0.00002 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00190 -0.00025 -0.00052 -0.00053 -0.00025 -0.00054 -0.00052 -0.00039 -0.00019 -0.00019 0.00026 -0.00033 0.00027 -0.00033 0.00027 -0.00033 0.00027 -0.00033 -0.00064 -0.00009 -0.00064 -0.00009 -0.00009 -0.00009 -0.00040 -0.00001 0.00000 -0.00086 -0.00086 0.00146 -0.00040 0.00000 -0.00001 -0.00086 -0.00086 0.00146 0.00040 -0.00053 0.00013 0.00040 -0.00053 0.00013 -0.00054 0.00113 -0.00058 -0.00055 0.00113 -0.00057 -0.00054 0.00113 -0.00058 -0.00054 0.00113 -0.00058 0.00040 0.00019 -0.00065 0.00041 0.00019 -0.00066 0.00041 0.00019 -0.00066 0.00040 0.00019 -0.00065 -0.00006 0.00108 -0.00121 -0.00121 -0.00007 -0.00235 0.00108 0.00222 -0.00006 0.00007 0.00003 0.00034 0.00030 -0.00019 -0.00023 0.00059 -0.00084 -0.00034 -0.00176 -0.00100 -0.00243 -0.00052 0.00091 0.00040 0.00183 0.00107 0.00250 0.00007 0.00004 -0.00019 -0.00022 0.00034 0.00030 -0.00050 0.00091 0.00042 0.00183 0.00109 0.00249 0.00060 -0.00085 -0.00032 -0.00177 -0.00098 -0.00243 -0.00008 -0.00004 -0.00003 0.00000 -0.00055 0.00043 0.00093 0.00190 0.00059 -0.00043 -0.00090 -0.00191 0.00056 -0.00044 -0.00089 -0.00189 -0.00057 0.00042 0.00094 0.00193 -0.00004 0.00094 -0.00099 -0.00001 -0.00004 -0.00100 0.00095 -0.00001 0.00116 0.00025 -0.00011 -0.00002 0.00026 -0.00002 -0.00011 0.00014 0.00019 0.00020 0.00017 0.00014 0.00015 0.00015 0.00015 0.00015 0.00016 0.00014 -0.00020 0.00014 -0.00020 0.00015 0.00015 0.00014 -0.00017 -0.00022 -0.00010 -0.00027 0.00025 0.00036 -0.00017 -0.00010 -0.00022 0.00025 -0.00027 0.00036 0.00017 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00011 0.00013 -0.00025 0.00006 0.00021 -0.00028 0.00006 0.00022 -0.00028 0.00011 0.00013 -0.00024 0.00010 -0.00025 0.00011 0.00005 -0.00023 0.00013 0.00004 -0.00023 0.00013 0.00010 -0.00025 0.00011 0.00133 0.00114 0.00093 0.00093 0.00074 0.00052 0.00114 0.00096 0.00074 -0.00151 -0.00049 -0.00117 -0.00016 -0.00166 -0.00064 -0.00041 0.00007 -0.00084 -0.00037 -0.00042 0.00005 -0.00058 -0.00039 -0.00046 -0.00027 -0.00062 -0.00043 -0.00151 -0.00049 -0.00166 -0.00064 -0.00117 -0.00015 -0.00058 -0.00038 -0.00046 -0.00026 -0.00062 -0.00042 -0.00041 0.00008 -0.00085 -0.00036 -0.00042 0.00006 0.00159 0.00051 0.00052 -0.00056 -0.00015 -0.00105 -0.00064 -0.00154 0.00002 0.00147 -0.00018 0.00127 0.00003 0.00146 -0.00018 0.00125 -0.00014 -0.00106 -0.00065 -0.00156 0.00039 -0.00103 0.00129 -0.00013 0.00039 0.00130 -0.00104 -0.00013 0.00314 0.00000 -0.00061 -0.00054 0.00001 -0.00054 -0.00062 -0.00026 0.00001 0.00001 0.00041 -0.00018 0.00040 -0.00018 0.00040 -0.00017 0.00041 -0.00018 -0.00087 0.00005 -0.00087 0.00006 0.00006 0.00005 -0.00058 -0.00020 -0.00007 -0.00112 -0.00060 0.00176 -0.00058 -0.00007 -0.00020 -0.00060 -0.00112 0.00176 0.00058 -0.00061 0.00002 0.00058 -0.00061 0.00002 -0.00035 0.00122 -0.00087 -0.00040 0.00130 -0.00090 -0.00040 0.00130 -0.00090 -0.00035 0.00122 -0.00087 0.00057 -0.00005 -0.00052 0.00053 -0.00003 -0.00051 0.00052 -0.00003 -0.00051 0.00057 -0.00005 -0.00052 0.00127 0.00221 -0.00027 -0.00027 0.00067 -0.00181 0.00221 0.00316 0.00068 -0.00143 -0.00045 -0.00087 0.00011 -0.00181 -0.00083 0.00018 -0.00077 -0.00117 -0.00212 -0.00146 -0.00241 -0.00110 0.00052 -0.00007 0.00155 0.00048 0.00210 -0.00143 -0.00045 -0.00181 -0.00083 -0.00087 0.00012 -0.00108 0.00052 -0.00005 0.00156 0.00050 0.00210 0.00019 -0.00077 -0.00116 -0.00213 -0.00144 -0.00240 0.00152 0.00048 0.00048 -0.00056 -0.00070 -0.00064 0.00029 0.00035 0.00061 0.00104 -0.00107 -0.00063 0.00059 0.00104 -0.00107 -0.00063 -0.00071 -0.00065 0.00028 0.00035 0.00035 -0.00007 0.00028 -0.00014 0.00035 0.00028 -0.00006 -0.00014 3.09965 2.92890 2.86041 2.86046 2.92889 2.86046 2.86041 2.58637 2.06754 2.06754 2.58496 2.07710 2.58495 2.07711 2.58495 2.07711 2.58496 2.07710 2.77651 2.07315 2.77651 2.07315 2.07315 2.07315 1.48306 2.01017 2.01020 1.96373 1.96391 1.97927 1.48306 2.01020 2.01017 1.96391 1.96373 1.97927 1.65853 2.28211 2.34254 1.65853 2.28211 2.34254 2.13748 2.04319 2.10251 2.13748 2.04321 2.10250 2.13748 2.04321 2.10250 2.13748 2.04319 2.10251 2.13322 2.08994 2.05914 2.13319 2.08994 2.05915 2.13319 2.08994 2.05915 2.13322 2.08994 2.05914 0.00069 -1.96376 1.96494 1.96494 0.00049 -2.35400 -1.96376 2.35497 0.00049 -0.00079 3.14129 -2.01141 1.13067 2.00989 -1.13122 -0.07193 3.07181 1.58900 -1.55045 -2.44023 0.70350 0.07127 -3.07214 -1.58976 1.55001 2.43956 -0.70385 -0.00079 3.14129 2.00989 -1.13122 -2.01141 1.13067 0.07127 -3.07214 -1.58976 1.55001 2.43956 -0.70385 -0.07193 3.07180 1.58900 -1.55046 -2.44023 0.70350 0.00083 -3.14128 -3.14128 -0.00020 0.07657 -3.11128 -3.06723 0.02811 -0.07664 3.11147 3.06683 -0.02825 -0.07664 3.11147 3.06683 -0.02825 0.07657 -3.11127 -3.06723 0.02811 0.00024 3.09611 -3.09587 -0.00001 0.00025 -3.09587 3.09611 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000065 0.003979 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.722679e-06 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 R23 R24 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 2 3 5 6 4 7 8 4 13 14 9 15 10 16 11 17 12 18 11 19 12 20 21 22 1.6386 1.5499 1.514 1.514 1.5499 1.514 1.514 1.3688 1.0941 1.0941 1.3677 1.0993 1.3677 1.0993 1.3677 1.0993 1.3677 1.0993 1.4697 1.097 1.4697 1.097 1.097 1.097 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 1 1 1 4 4 7 1 1 4 2 2 3 1 1 9 1 1 10 2 2 11 2 2 12 5 5 11 6 6 12 7 7 9 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 6 5 6 6 4 7 8 7 8 8 4 13 13 3 14 14 9 15 15 10 16 16 11 17 17 12 18 18 11 19 19 12 20 20 9 21 21 10 22 22 85.0064 115.1856 115.18 112.5778 112.5584 113.3028 85.0065 115.1801 115.1856 112.5582 112.5777 113.3028 94.9935 130.7903 134.2162 94.9936 130.7901 134.2163 122.4888 116.9963 120.5147 122.4915 116.9928 120.5154 122.4912 116.9928 120.5157 122.4887 116.9963 120.5147 122.1916 119.7472 118.0101 122.1928 119.7466 118.01 122.1931 119.7464 118.01 122.1917 119.7471 118.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 3 3 6 6 2 2 3 3 5 5 1 1 7 7 8 8 1 1 4 4 8 8 1 1 4 4 7 7 1 1 13 13 1 1 15 15 1 1 16 16 2 2 17 17 2 2 18 18 5 5 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 4 7 8 4 7 8 4 7 8 4 13 4 13 4 13 9 15 9 15 9 15 10 16 10 16 10 16 3 14 3 14 3 14 11 17 11 17 11 17 12 18 12 18 12 18 2 14 2 14 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 -0.0328 -112.6418 112.5984 112.5984 -0.0106 -134.7704 -112.6419 134.7491 -0.0108 0.0371 180.0089 -115.1957 64.7761 115.2619 -64.7662 -4.1317 176.0454 91.1103 -88.7126 -139.7314 40.4457 4.1466 -176.0502 -91.0829 88.7202 139.7488 -40.448 0.0371 180.0086 115.262 -64.7665 -115.1957 64.7757 4.1455 -176.0506 -91.084 88.7198 139.748 -40.4482 -4.1324 176.0452 91.1096 -88.7128 -139.7323 40.4453 -0.0392 -180.0091 -180.0095 0.0207 4.4274 -178.2263 -175.7558 1.5905 -4.4259 178.2141 175.7777 -1.5823 -4.425 178.2146 175.7779 -1.5825 4.4283 -178.2256 -175.7554 1.5907 -0.0061 177.3981 -177.3964 0.0078 -0.0062 -177.3964 177.3975 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.585600 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2.103193 4.021537 3.425450 4.845753 3.330848 5.042405 0.000000 2.241685 3.615750 3.063911 4.027169 2.762140 1.086447 4.731638 3.992102 4.022832 2.103263 4.847238 3.425572 3.329980 5.040422 2.607802 0.000000 3.615542 2.241467 4.026999 3.063777 3.991998 4.731638 1.086447 2.761917 3.425369 4.846919 2.103116 4.022542 5.040328 3.329925 5.075801 5.707076 0.000000 3.615563 2.241450 4.028582 3.064577 4.730535 3.992151 2.761277 1.086490 4.845583 3.425355 4.021393 2.103154 5.042405 3.330851 5.705916 5.075901 2.607502 0.000000 3.456022 3.973435 4.309780 4.674153 2.101747 4.467397 3.386072 5.195799 1.085416 5.431840 2.160975 5.743804 4.856116 5.517304 2.420024 4.717245 4.261703 5.877065 0.000000 3.456009 3.973421 4.310101 4.672470 4.466904 2.101713 5.196925 3.386011 5.432177 1.085441 5.745038 2.160976 4.856921 5.514869 4.715942 2.420011 5.878792 4.261718 6.284900 0.000000 3.973538 3.456086 4.672543 4.310158 3.386172 5.197298 2.101849 4.466944 2.161066 5.745065 1.085521 5.432186 5.514954 4.856915 4.261859 5.879170 2.420014 4.715835 2.424501 6.737257 0.000000 3.973517 3.456058 4.674298 4.309916 5.195887 3.386249 4.467160 2.101793 5.743831 2.161029 5.431849 1.085426 5.517550 4.856293 5.877260 4.261909 4.716962 2.420041 6.735407 2.424501 6.284900 0.000000 1.6088410 1.0318986 0.9155811 -9.89595 -9.89594 -9.89592 -9.89309 -9.89307 -9.89284 -9.89284 -0.82570 -0.74009 -0.72815 -0.70834 -0.65455 -0.62260 -0.57529 -0.55271 -0.53280 -0.48602 -0.45808 -0.45009 -0.44692 -0.44100 -0.40362 -0.37813 -0.37117 -0.36322 -0.35466 -0.35003 -0.31776 -0.30934 -0.29608 -0.28162 -0.27498 -0.26623 -0.22022 -0.18792 -0.18317 -0.07193 -0.03656 -0.01985 0.04267 0.08306 0.09614 0.10403 0.10744 0.11510 0.12409 0.13782 0.14723 0.14725 0.15604 0.17387 0.17982 0.19067 0.20757 0.21736 0.21880 0.23303 0.24741 0.24883 0.25351 0.27518 0.27757 0.29447 0.29690 0.30434 0.30553 0.31905 0.32878 0.35426 0.36569 0.37280 0.37297 0.38177 0.40140 0.40589 0.41691 0.43125 0.43222 0.45640 0.45856 0.46615 0.47558 0.48155 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4.913927 3.482970 3.383161 5.125540 2.543439 0.000000 3.660738 2.238572 4.093281 3.121603 4.024352 4.756834 1.099251 2.764341 3.482974 4.913937 2.146097 4.077034 5.125538 3.383151 5.120217 5.717021 0.000000 3.660828 2.238624 4.093013 3.121913 4.757091 4.024338 2.764387 1.099252 4.914179 3.482946 4.077147 2.146085 5.125140 3.383626 5.717260 5.120213 2.543446 0.000000 3.520850 4.061209 4.330717 4.708688 2.136109 4.591747 3.446868 5.329530 1.097034 5.662561 2.208611 5.978324 4.843704 5.539758 2.470307 4.766065 4.347834 5.959741 0.000000 3.520855 4.061130 4.330111 4.709296 4.591847 2.136104 5.329276 3.446854 5.662560 1.097033 5.978109 2.208609 4.842746 5.540681 4.766176 2.470310 5.959500 4.347808 6.531897 0.000000 4.061130 3.520854 4.709300 4.330115 3.446853 5.329267 2.136102 4.591846 2.208609 5.978110 1.097033 5.662562 5.540690 4.842754 4.347809 5.959490 2.470311 4.766175 2.500114 6.993905 0.000000 4.061209 3.520850 4.708679 4.330706 5.329534 3.446867 4.591758 2.136109 5.978326 2.208611 5.662564 1.097035 5.539743 4.843685 5.959744 4.347832 4.766078 2.470306 6.994131 2.500114 6.531902 0.000000 1.6141041 0.9827702 0.8606740 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4155 LenP2D= 15248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.307711428859 -462.379457703138 -0.071746274279 -462.487979469983 -0.108521766846 -462.488053143523 -0.000073673540 -462.491132639236 -0.003079495713 -462.491456513257 -0.000323874021 -462.491460469568 -0.000003956311 -462.491436681529 0.000023788039 -462.491436149509 0.000000532019 -462.491437019954 -0.000000870444 -462.491437323443 -0.000000303489 -462.491437335435 -0.000000011993 -462.491437336175 -0.000000000739 -462.491437336302 -0.000000000127 -462.491437336298 0.000000000004 -462.491437336 15 4.609037412077e+02 -2.372035044691e+03 7.995791670139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58971570e-05 2.28372111e-05 -1.32186646e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000068645 -0.020296522 -0.001972907 -0.000119013 0.020200102 -0.001993789 -0.000066336 -0.019322573 -0.010435089 0.000074075 0.019287643 -0.010415535 -0.009465814 -0.007220691 -0.003054614 0.009468939 -0.007071303 -0.003050216 -0.009405400 0.007199747 -0.003068229 0.009440829 0.007268147 -0.003022871 0.021277100 -0.003367934 0.007897119 -0.021281508 -0.003426816 0.007870973 0.021315367 0.003383472 0.007908024 -0.021251751 0.003344460 0.007869611 0.000002042 -0.005202977 -0.002203532 -0.000003427 0.005236570 -0.002231182 -0.003636475 -0.007711467 -0.000344894 0.003630447 -0.007738869 -0.000365504 -0.003639084 0.007747078 -0.000357392 0.003632038 0.007719556 -0.000351535 0.006581493 -0.004525631 0.002836367 -0.006573437 -0.004513761 0.002839706 0.006521390 0.004492533 0.002808518 -0.006570120 0.004519238 0.002836969 0.021315367 0.008824851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -462.502576287713 -462.502720764283 -0.000144476569 -462.502717780687 0.000002983596 -462.502722718342 -0.000004937655 -462.502725446873 -0.000002728531 -462.502725547854 -0.000000100981 -462.502725763644 -0.000000215790 -462.502725914666 -0.000000151022 -462.502725918474 -0.000000003809 -462.502725918793 -0.000000000319 -462.502725919033 -0.000000000239 -462.502725919036 -0.000000000003 -462.502725919 12 4.600226607005e+02 -2.348907386123e+03 7.885461217436e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 V V V V V V V V -9.926509 -9.926485 -9.907110 -9.906650 -9.902896 -9.902894 -9.902886 -9.902875 -9.902167 -9.902158 -9.902003 -9.901998 -0.810340 -0.730425 -0.717686 -0.701125 -0.648552 -0.618619 -0.572240 -0.549060 -0.524621 -0.489153 -0.450862 -0.449884 -0.441031 -0.436144 -0.401330 -0.374637 -0.366597 -0.361235 -0.355500 -0.348789 -0.318446 -0.307042 -0.299904 -0.277192 -0.273938 -0.256017 -0.219532 -0.188941 -0.183883 -0.074389 -0.046472 -0.025945 0.028921 0.067094 0.098100 0.100488 0.105927 0.107468 0.117231 0.130331 0.143173 0.143413 0.146281 0.165578 0.174404 0.181933 0.196128 0.203045 0.215710 0.227789 0.242368 0.250514 0.256909 0.269355 0.280350 0.288666 0.298938 0.304338 0.305195 0.308749 0.324822 0.343849 0.351598 0.363506 0.372917 0.383352 0.390544 0.395985 0.396411 0.415814 0.428266 0.448804 0.449667 0.457370 0.458640 0.472124 0.477827 0.486072 0.499393 0.518145 0.520685 0.547821 0.550519 0.572315 0.574068 0.617771 0.625885 0.636395 0.679329 0.687136 0.704586 0.710708 0.723290 0.750638 0.774406 0.849479 0.855097 0.881047 0.911989 0.934980 0.960249 0.977758 1.018163 1.023951 1.039589 1.132820 1.150306 1.151181 1.176461 1.205718 1.242064 1.294395 1.320816 1.425025 1.493748 1.500857 22.305486 22.435135 22.452310 22.534772 22.538173 22.622020 22.639107 22.678337 22.689418 22.738814 22.748398 22.769385 15.958707 15.956607 15.955045 15.956092 15.955028 15.953586 15.954196 15.957064 15.956662 15.957653 15.956220 15.956757 1.392739 1.525955 1.574791 1.541148 1.637646 1.560159 1.541103 1.460952 1.257989 1.384560 1.443766 0.993868 1.001757 1.266743 1.249095 1.308475 1.199539 1.179684 1.290626 1.308273 1.277063 1.272586 1.413755 1.072461 1.202770 1.336690 1.248961 1.244901 1.349658 1.351681 1.422862 1.417990 1.506950 1.655670 1.219205 1.488577 1.162882 1.103211 1.235916 1.243996 1.116614 1.241761 1.278942 1.342532 1.292668 1.440712 1.432030 1.631412 1.176304 1.032592 1.336122 1.226526 1.111604 1.135325 1.194556 1.201060 1.603565 1.368678 1.435607 1.287033 1.622002 1.319960 1.744059 1.945718 1.635491 1.886501 1.415814 1.878154 1.890362 1.473657 1.702856 1.926012 1.674978 1.702468 1.734213 1.909659 1.756529 2.976356 2.123366 2.229394 2.342241 2.348117 1.869972 2.410738 1.394234 1.610049 2.406745 1.407668 3.224329 2.496258 2.285961 2.530133 1.865845 2.779991 2.611115 2.565451 2.820339 2.712983 2.834970 2.860136 2.916218 3.199789 3.140914 3.113570 3.074345 2.567571 2.716463 2.752895 2.760576 2.540969 2.901122 2.672027 2.981680 2.917447 2.903157 3.154759 57.409054 57.403717 57.391053 57.389895 57.391769 57.423159 57.412133 57.408861 57.393878 57.379629 57.389265 57.394159 4.600226607005D+02 PT580.400S 2017-07-13T14:27:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H H H 0.124308 0.124354 -0.273650 -0.273702 -0.283567 -0.283808 -0.283694 -0.283470 -0.224492 -0.224326 -0.224429 -0.224563 0.253691 0.253726 0.235729 0.235745 0.235736 0.235726 0.220195 0.220148 0.220141 0.220203 0.00000 -9.90289 -9.90289 -9.90288 -9.90217 -9.90216 -9.90200 -9.90200 -0.81034 -0.73042 -0.71769 -0.70113 -0.64855 -0.61862 -0.57224 -0.54906 -0.52462 -0.48915 -0.45086 -0.44988 -0.44103 -0.43614 -0.40133 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|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|V|V|V|V|V|V|V|V -9.92651 -9.92649 -9.90711 -9.90665 -9.90290 -9.90289 -9.90289 -9.90288 -9.90217 -9.90216 -9.90200 -9.90200 -0.81034 -0.73042 -0.71769 -0.70113 -0.64855 -0.61862 -0.57224 -0.54906 -0.52462 -0.48915 -0.45086 -0.44988 -0.44103 -0.43614 -0.40133 -0.37464 -0.36660 -0.36123 -0.35550 -0.34879 -0.31845 -0.30704 -0.29990 -0.27719 -0.27394 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.17436 0.81388 0.72744 0.61942 0.88461 0.84588 0.85341 0.04900 -0.10036 0.00327 1.17436 0.81388 0.72744 0.61943 0.88461 0.84589 0.85341 0.04900 -0.10038 0.00329 1.17458 0.81397 0.76814 0.49415 0.75528 0.92061 0.86607 0.24562 0.11370 0.10995 1.17458 0.81397 0.76814 0.49415 0.75528 0.92061 0.86608 0.24562 0.11368 0.10996 1.17445 0.81405 0.75564 0.52658 0.88771 0.92675 0.76407 0.04832 0.15084 0.22167 1.17445 0.81405 0.75564 0.52654 0.88772 0.92677 0.76403 0.04829 0.15085 0.22165 1.17445 0.81405 0.75564 0.52654 0.88772 0.92677 0.76403 0.04830 0.15085 0.22165 1.17445 0.81405 0.75564 0.52658 0.88772 0.92675 0.76406 0.04831 0.15084 0.22168 1.17442 0.81417 0.75339 0.53353 0.91679 0.90129 0.78354 0.10770 0.00783 0.23536 1.17442 0.81417 0.75338 0.53352 0.91679 0.90127 0.78356 0.10775 0.00780 0.23536 1.17442 0.81417 0.75338 0.53352 0.91678 0.90128 0.78356 0.10775 0.00781 0.23535 1.17442 0.81417 0.75339 0.53353 0.91679 0.90129 0.78354 0.10769 0.00783 0.23536 0.51249 0.23710 0.51249 0.23710 0.51440 0.26170 0.51440 0.26170 0.51440 0.26170 0.51440 0.26170 0.51585 0.26871 0.51585 0.26871 0.51585 0.26871 0.51585 0.26871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C H H H H H H H H H H 0.129074 0.129073 -0.262066 -0.262065 -0.270074 -0.269990 -0.269992 -0.270074 -0.228008 -0.228035 -0.228032 -0.228007 0.250411 0.250411 0.223902 0.223896 0.223896 0.223903 0.215445 0.215444 0.215443 0.215444 0.00000 -2.91927601e-06 -4.50906913e-06 -8.35649853e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.2124 0.2124 -66.3659 -61.3489 -72.1996 0.0016 0.0001 -0.0007 0.2723 5.2892 -5.5615 0.0016 0.0001 -0.0007 -0.0013 -0.0014 -15.7064 0.0000 0.0008 21.5559 0.0008 -0.0015 -0.4172 -0.0089 -1069.0670 -561.5992 -411.2819 0.0326 -0.0037 0.0495 0.0035 -0.0061 0.0064 -281.4531 -274.1770 -169.7827 0.0005 -0.0018 0.0315 0 -462.5027259 5.211E-9 1.58E-4 0.2024279,3.9323898,-4.1348177,0.0011658,0.0000935,-0.0005356 C01[X(C12H10)] -0.0000029 -0.0000045 -0.083565 @ -0.000071260 -0.000425248 0.000314007 0.000072324 0.000427048 0.000314623 0.000074318 0.000074092 0.000020487 -0.000074706 -0.000074182 0.000020174 -0.000224127 -0.000133551 -0.000279495 0.000214720 -0.000150057 -0.000265691 -0.000216943 0.000147511 -0.000265268 0.000224540 0.000132592 -0.000280351 0.000088457 0.000310575 0.000048550 -0.000098992 0.000305874 0.000027870 0.000100143 -0.000304282 0.000027894 -0.000089135 -0.000310297 0.000048879 0.000001975 -0.000003967 -0.000002454 -0.000001820 0.000003759 -0.000002545 0.000097241 0.000052320 0.000027027 -0.000100484 0.000049917 0.000040729 0.000100740 -0.000049550 0.000040706 -0.000097170 -0.000052018 0.000027007 0.000014899 0.000014021 0.000033394 -0.000015216 0.000014118 0.000035474 0.000015113 -0.000014484 0.000035427 -0.000014616 -0.000014193 0.000033554 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000140541 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7478.inp" -scrdir="/scratch/" chk=000140541-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000427 0.000158 0.003879 0.001504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.787515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.8359048019 140 328 140 41 41 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 22 22 22 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638605 0.000000 1.549902 2.155248 0.000000 2.155248 1.549900 1.368786 0.000000 1.513986 2.662446 2.548762 3.240465 0.000000 1.513975 2.662354 2.548466 3.240863 2.529380 0.000000 2.662357 1.513977 3.240863 2.548464 2.927027 3.868359 0.000000 2.662447 1.513988 3.240465 2.548761 3.868632 2.927024 2.529386 0.000000 2.527283 2.965764 3.395510 3.679306 1.367685 3.717616 2.484458 4.257240 0.000000 2.527306 2.965684 3.394984 3.679888 3.717724 1.367687 4.256988 2.484440 4.724677 0.000000 2.965683 2.527306 3.679892 3.394987 2.484439 4.256979 1.367687 3.717723 1.469723 4.947893 0.000000 2.965763 2.527284 3.679299 3.395502 4.257240 2.484455 3.717625 1.367685 4.948099 1.469723 4.724678 0.000000 2.411400 3.249339 1.094091 2.271417 3.122951 3.122522 4.269282 4.268748 4.058896 4.058111 4.552998 4.552148 0.000000 3.249339 2.411397 2.271417 1.094091 4.268750 4.269280 3.122518 3.122946 4.552159 4.552990 4.058119 4.058882 2.894755 0.000000 2.238622 3.660828 3.121913 4.093013 1.099253 2.764383 4.024342 4.757091 2.146085 4.077148 3.482945 4.914181 3.383630 5.125141 0.000000 2.238570 3.660735 3.121608 4.093284 2.764334 1.099251 4.756834 4.024349 4.077023 2.146093 4.913927 3.482970 3.383161 5.125540 2.543439 0.000000 3.660737 2.238572 4.093281 3.121602 4.024352 4.756834 1.099251 2.764341 3.482974 4.913937 2.146096 4.077034 5.125538 3.383152 5.120217 5.717021 0.000000 3.660828 2.238624 4.093014 3.121913 4.757091 4.024338 2.764388 1.099253 4.914179 3.482946 4.077147 2.146086 5.125140 3.383627 5.717261 5.120213 2.543445 0.000000 3.520849 4.061209 4.330717 4.708688 2.136109 4.591747 3.446867 5.329530 1.097034 5.662560 2.208611 5.978324 4.843704 5.539758 2.470307 4.766065 4.347834 5.959741 0.000000 3.520855 4.061131 4.330111 4.709296 4.591847 2.136104 5.329275 3.446853 5.662560 1.097033 5.978108 2.208608 4.842746 5.540681 4.766176 2.470310 5.959499 4.347808 6.531897 0.000000 4.061129 3.520854 4.709299 4.330114 3.446853 5.329266 2.136102 4.591846 2.208608 5.978109 1.097033 5.662562 5.540689 4.842754 4.347809 5.959489 2.470311 4.766175 2.500113 6.993905 0.000000 4.061209 3.520850 4.708679 4.330706 5.329534 3.446867 4.591758 2.136108 5.978326 2.208612 5.662564 1.097035 5.539744 4.843685 5.959745 4.347832 4.766078 2.470306 6.994130 2.500114 6.531902 0.000000 C12H10 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 0 144.1284 AuxInfo=1/0/N:9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s5;s6;s7s9;s8s10;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6141044 0.9827703 0.8606741 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= 4278 NPrTT= 22018 LenC2= 4155 LenP2D= 15248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -462.342304662748 -462.405567982203 -0.063263319455 -462.500254945674 -0.094686963470 -462.499432027012 0.000822918662 -462.502216504899 -0.002784477887 -462.502718431925 -0.000501927026 -462.502722828927 -0.000004397002 -462.502725483707 -0.000002654780 -462.502725886369 -0.000000402661 -462.502725864088 0.000000022281 -462.502725916300 -0.000000052212 -462.502725919059 -0.000000002759 -462.502725919317 -0.000000000258 -462.502725919441 -0.000000000124 -462.502725919442 -0.000000000001 -462.502725919 15 4.600226614401e+02 -2.348907442589e+03 7.885461504271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.88D-15 1.45D-09 XBig12= 3.91D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.45D-09 XBig12= 1.62D+02 2.66D+00. 66 vectors produced by pass 2 Test12= 5.88D-15 1.45D-09 XBig12= 1.05D+00 1.90D-01. 66 vectors produced by pass 3 Test12= 5.88D-15 1.45D-09 XBig12= 3.95D-04 3.20D-03. 47 vectors produced by pass 4 Test12= 5.88D-15 1.45D-09 XBig12= 6.53D-08 4.16D-05. 6 vectors produced by pass 5 Test12= 5.88D-15 1.45D-09 XBig12= 3.78D-12 3.23D-07. 3 vectors produced by pass 6 Test12= 5.88D-15 1.45D-09 XBig12= 1.06D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.883 -0.005 126.715 0.001 0.003 84.598 233.190 -0.030 316.012 0.002 0.011 144.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.600S 2017-07-13T14:31:38.000+02:00 -9.92651 -9.92649 -9.90711 -9.90665 -9.90290 -9.90289 -9.90289 -9.90288 -9.90217 -9.90216 -9.90200 -9.90200 -0.81034 -0.73042 -0.71769 -0.70113 -0.64855 -0.61862 -0.57224 -0.54906 -0.52462 -0.48915 -0.45086 -0.44988 -0.44103 -0.43614 -0.40133 -0.37464 -0.36660 -0.36123 -0.35550 -0.34879 -0.31845 -0.30704 -0.29990 -0.27719 -0.27394 -0.25602 -0.21953 -0.18894 -0.18388 -0.07439 -0.04647 -0.02595 0.02892 0.06709 0.09810 0.10049 0.10593 0.10747 0.11723 0.13033 0.14317 0.14341 0.14628 0.16558 0.17440 0.18193 0.19613 0.20304 0.21571 0.22779 0.24237 0.25051 0.25691 0.26935 0.28035 0.28867 0.29894 0.30434 0.30520 0.30875 0.32482 0.34385 0.35160 0.36351 0.37292 0.38335 0.39054 0.39599 0.39641 0.41581 0.42827 0.44880 0.44967 0.45737 0.45864 0.47212 0.47783 0.48607 0.49939 0.51815 0.52068 0.54782 0.55052 0.57232 0.57407 0.61777 0.62589 0.63640 0.67933 0.68714 0.70459 0.71071 0.72329 0.75064 0.77441 0.84948 0.85510 0.88105 0.91199 0.93498 0.96025 0.97776 1.01816 1.02395 1.03959 1.13282 1.15031 1.15118 1.17646 1.20572 1.24206 1.29439 1.32082 1.42503 1.49375 1.50086 22.30549 22.43514 22.45231 22.53477 22.53817 22.62202 22.63911 22.67834 22.68942 22.73881 22.74840 22.76939 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 22 C C C C C C C C C C C C H H H H H H H H H H 0.129074 0.129073 -0.262066 -0.262065 -0.270073 -0.269990 -0.269992 -0.270074 -0.228008 -0.228034 -0.228032 -0.228007 0.250411 0.250411 0.223902 0.223896 0.223896 0.223902 0.215445 0.215444 0.215443 0.215444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.129074 0.129073 -0.011655 -0.011654 -0.046171 -0.046094 -0.046096 -0.046172 -0.012563 -0.012591 -0.012589 -0.012563 0.00000 2.94058346e-06 -4.90191731e-06 8.35638226e-02 1.28882806e+02 -4.55021827e-03 1.26715172e+02 8.10499305e-04 2.74778385e-03 8.45983051e+01 -16.1714 -13.2426 -12.3970 0.0006 0.0006 0.0007 108.7730 125.3323 189.2421 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 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|A|A|A 108.7449 125.3323 189.2420 243.5216 319.9874 348.9145 398.1060 418.5937 480.4710 486.2978 567.1645 571.7413 593.4494 593.8949 651.6405 671.5112 723.6407 768.2490 779.9120 794.4862 812.1284 868.5525 895.1321 938.6826 954.3812 959.4417 965.0863 973.4327 975.0848 1002.1328 1014.5308 1033.3616 1088.1625 1102.0854 1134.5423 1150.0076 1182.6835 1184.0748 1218.6956 1237.0433 1270.7459 1351.3121 1369.2634 1403.0382 1408.5821 1549.2956 1590.2307 1604.7761 1645.6070 1645.9294 3092.6942 3095.1860 3095.6584 3099.6497 3124.5094 3125.6870 3135.9074 3144.0442 3145.7879 3177.0433 2.9992 4.4075 3.4523 2.8751 3.5921 2.3966 3.5133 2.1571 6.0793 3.7023 3.7456 5.1114 3.8383 3.3768 4.3427 1.2471 1.7072 1.4816 1.3824 1.4719 4.3068 4.6667 1.4673 2.6917 1.3550 1.3963 2.6694 1.3119 1.4144 3.3831 2.9545 1.2322 3.0396 2.8214 2.8993 1.6373 1.1658 1.0257 1.3824 1.6698 2.0146 1.3536 1.5756 1.8504 1.7265 5.9220 9.8924 9.1681 6.1388 5.8921 1.0842 1.0867 1.0843 1.0861 1.0953 1.0954 1.0850 1.0996 1.0996 1.1173 0.0209 0.0408 0.0728 0.1005 0.2167 0.1719 0.3281 0.2227 0.8269 0.5159 0.7099 0.9844 0.7964 0.7017 1.0865 0.3313 0.5267 0.5152 0.4954 0.5474 1.6736 2.0742 0.6927 1.3974 0.7272 0.7573 1.4649 0.7324 0.7923 2.0018 1.7917 0.7753 2.1206 2.0191 2.1988 1.2758 0.9608 0.8473 1.2097 1.5055 1.9167 1.4563 1.7405 2.1461 2.0183 8.3750 14.7391 13.9110 9.7946 9.4047 6.1097 6.1340 6.1219 6.1479 6.3003 6.3056 6.2864 6.4042 6.4110 6.6444 0.0000 0.1666 1.7504 0.8078 0.0000 3.2810 4.5920 22.4914 1.1319 0.0000 1.1969 1.4648 17.9073 0.0352 0.1709 0.3058 147.2004 149.5461 0.0000 0.0002 4.4786 0.0000 0.0000 6.7180 1.0468 0.6647 15.9747 0.0000 0.9170 0.0564 8.2712 5.5865 1.8391 3.8796 0.0000 1.3502 0.0000 1.7500 26.5538 0.5970 0.0259 6.0751 0.0000 2.6830 0.0011 0.7798 2.3181 2.2203 0.0000 0.7155 0.0000 0.5382 13.5525 0.2157 0.0001 79.3227 12.6778 76.6187 11.3622 27.0346 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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