Gaussian 09 GINC-KIMIK2133 CBGUSER 000034556 EM64L-G09RevD.01 10-May-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 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8480.inp" -scrdir="/scratch/" chk=000034556.chk nprocshared=8 mem=31GB #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 000034556 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 9 10 5 7 15 6 8 16 11 17 12 18 9 19 10 20 13 14 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.2535 1.3983 1.4054 1.3948 1.3949 1.4936 1.3949 1.3949 1.4935 1.3948 1.4934 1.3949 1.4935 1.3949 1.0876 1.3913 1.0875 1.3949 1.3915 1.3949 1.0869 1.3948 1.0868 1.0869 1.0867 1.0956 1.0949 1.0949 1.0947 1.0949 1.0956 1.0948 1.0958 1.0948 1.0948 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 1 5 5 7 6 6 8 3 3 11 4 4 12 3 3 9 4 4 10 1 1 7 2 2 8 5 5 13 6 6 14 9 9 11 10 10 12 3 3 3 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 7 15 15 8 16 16 11 17 17 12 18 18 9 19 19 10 20 20 7 13 13 8 14 14 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.0099 109.9906 120.0086 120.9496 119.0418 120.0025 120.9441 119.0534 119.9902 120.9621 119.0476 119.9892 120.9642 119.0467 119.995 120.419 119.586 119.7572 120.4849 119.7579 120.0197 119.9809 119.9994 119.7737 119.7343 120.492 120.0093 120.9571 119.0336 120.0083 120.9535 119.0382 119.9973 120.5389 119.4637 119.7507 120.7141 119.5351 111.7533 110.6335 110.6207 107.127 107.1286 109.4445 110.6321 110.627 111.7482 109.4526 107.122 107.1257 110.6292 111.7293 110.6372 107.1289 109.4478 107.1355 110.634 111.7311 110.631 107.1342 109.4395 107.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 9 2 2 1 1 7 7 15 15 5 5 15 15 5 5 5 7 7 7 8 8 16 16 6 6 16 16 6 6 6 8 8 8 3 3 17 17 3 3 3 11 11 11 4 4 18 18 4 4 4 12 12 12 3 3 19 19 4 4 20 20 1 1 7 7 2 2 8 8 5 5 21 21 6 6 22 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 9 9 10 10 5 5 5 5 7 7 7 7 15 15 15 15 15 15 6 6 6 6 8 8 8 8 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 10 7 13 8 14 11 17 11 17 9 19 9 19 25 26 27 25 26 27 12 18 12 18 10 20 10 20 28 29 30 28 29 30 13 21 13 21 31 32 33 31 32 33 14 22 14 22 34 35 36 34 35 36 1 13 1 13 2 14 2 14 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 179.9913 90.0217 -90.0071 90.0271 -89.9985 0.0007 179.9836 -179.9829 0.0 -0.0047 179.9531 179.9792 -0.063 -179.982 -60.7035 60.7462 0.0343 119.3127 -119.2375 -0.008 179.9769 -179.9786 0.0063 0.0002 179.9516 179.9714 -0.0772 -60.7187 60.7444 -179.9865 119.3104 -119.2265 0.0426 -0.0061 -179.9953 -179.9893 0.0215 60.735 179.9972 -60.727 -119.2819 -0.0197 119.256 0.0073 -179.995 -179.9779 0.0199 60.7097 179.9828 -60.7408 -119.3053 -0.0322 119.2442 179.9853 0.0141 0.0272 -179.9441 179.9825 0.0083 0.0307 -179.9435 -179.9907 -0.0288 -0.0195 179.9424 -179.9832 -0.0227 -0.0089 179.9515 0.0155 -179.9469 -179.9951 0.0426 0.0011 -179.9598 -179.9966 0.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8809 LenP2D= 28252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.93D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00760 0.00847 0.00852 0.00854 0.00869 0.01488 0.01608 0.01620 0.01653 0.01689 0.02003 0.02066 0.02135 0.02153 0.02157 0.02157 0.02162 0.02169 0.02173 0.02178 0.02203 0.02344 0.02391 0.03037 0.06881 0.07168 0.07172 0.07187 0.07189 0.07197 0.07203 0.07215 0.08442 0.15010 0.15236 0.15529 0.15908 0.15967 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16016 0.16021 0.16313 0.20263 0.21395 0.22364 0.23144 0.23519 0.24555 0.24685 0.24808 0.25000 0.25011 0.25033 0.26030 0.27716 0.32798 0.33057 0.33066 0.33299 0.33701 0.33962 0.34157 0.34162 0.34175 0.34220 0.34257 0.34259 0.34260 0.34260 0.34270 0.34277 0.34527 0.35092 0.35115 0.35179 0.35197 0.35353 0.35445 0.38608 0.42313 0.42576 0.42861 0.43302 0.45135 0.46229 0.46416 0.46486 0.46621 0.46648 0.47103 0.47575 0.51436 0.69466 RFO step: Lambda=-1.34472430D-07. 1 2 0.00089423 0.00000055 0.00000033 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D74 D75 D76 D77 2.47610 2.70595 2.70598 2.70210 2.66848 2.86895 2.70211 2.66851 2.86895 2.68715 2.86600 2.68714 2.86601 2.68191 2.07099 2.68186 2.07098 2.68685 2.68686 2.65541 2.07296 2.65542 2.07295 2.06723 2.06724 2.08425 2.09228 2.09239 2.09229 2.09239 2.08426 2.09285 2.08441 2.09263 2.09283 2.08442 2.09264 1.99868 1.99863 2.07493 2.10876 2.09949 2.07496 2.10875 2.09948 2.07763 2.10797 2.09759 2.07761 2.10793 2.09765 2.12295 2.10605 2.05419 2.12293 2.10597 2.05428 2.01164 2.18632 2.08523 2.01160 2.18635 2.08524 2.12798 2.07000 2.08520 2.12797 2.07004 2.08517 2.07766 2.07795 2.12758 2.07767 2.07797 2.12755 1.94052 1.94786 1.94769 1.88145 1.88123 1.86135 1.94786 1.94769 1.94052 1.86135 1.88134 1.88133 1.94705 1.94236 1.94749 1.88207 1.85858 1.88245 1.94708 1.94241 1.94738 1.88212 1.85858 1.88242 -3.14135 3.14043 -0.00163 3.14156 0.00039 0.00003 -3.14059 3.14158 0.00096 -0.00022 3.14129 3.14142 -0.00025 -3.13683 -1.03542 1.04532 0.00472 2.10613 -2.09631 -0.00010 -3.14118 -3.14145 0.00065 0.00058 -3.14156 -3.14125 -0.00020 -1.03670 1.04404 -3.13799 2.10513 -2.09731 0.00385 0.00012 -3.14109 3.14076 -0.00046 1.04454 -3.13572 -1.03202 -2.09608 0.00685 2.11055 -0.00022 -3.14155 3.14086 -0.00047 1.04518 -3.13495 -1.03132 -2.09589 0.00716 2.11079 3.14140 0.00024 -0.00011 -3.14127 3.14125 -0.00074 0.00019 3.14139 -3.14119 -0.00002 -0.00008 3.14109 3.14155 -0.00038 0.00040 -3.14153 -0.00010 -3.14126 3.14112 -0.00005 0.00007 -3.14117 3.14140 0.00015 -0.00019 0.00007 0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -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 -0.00016 0.00012 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00008 -0.00011 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00016 0.00060 0.00037 0.00039 0.00025 0.00007 0.00012 -0.00002 0.00004 -0.00019 -0.00010 -0.00010 -0.00001 0.00004 0.00001 0.00004 -0.00005 -0.00007 -0.00004 0.00006 0.00007 0.00001 0.00002 -0.00013 -0.00008 -0.00009 -0.00003 -0.00005 -0.00001 -0.00002 -0.00009 -0.00006 -0.00007 0.00001 0.00009 -0.00005 0.00003 -0.00013 -0.00014 -0.00016 -0.00007 -0.00008 -0.00011 0.00000 0.00006 -0.00001 0.00005 -0.00005 -0.00006 -0.00008 -0.00004 -0.00005 -0.00007 0.00001 0.00023 -0.00009 0.00014 0.00002 0.00015 -0.00003 0.00010 0.00010 0.00016 -0.00015 -0.00009 0.00006 0.00009 -0.00009 -0.00006 0.00003 -0.00003 -0.00005 -0.00011 0.00001 -0.00002 -0.00004 -0.00008 -0.00032 0.00033 0.00022 -0.00002 0.00011 -0.00004 -0.00001 0.00010 -0.00004 0.00004 0.00005 0.00004 0.00003 -0.00011 -0.00004 -0.00004 -0.00003 -0.00002 -0.00006 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 0.00010 -0.00022 -0.00006 0.00005 0.00001 -0.00009 0.00006 0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00002 -0.00003 -0.00001 -0.00008 0.00009 -0.00001 -0.00001 0.00002 -0.00009 0.00001 0.00008 0.00000 -0.00009 0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00006 -0.00014 0.00020 -0.00008 -0.00015 0.00022 0.00005 0.00008 0.00000 -0.00004 -0.00005 -0.00005 0.00003 0.00003 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0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00007 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 -0.00006 -0.00009 -0.00007 0.00005 0.00002 -0.00011 0.00006 0.00004 0.00004 -0.00007 0.00004 0.00005 -0.00004 -0.00001 -0.00002 -0.00011 0.00012 0.00001 -0.00004 0.00002 -0.00001 -0.00010 0.00012 -0.00002 -0.00008 0.00010 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00008 -0.00015 0.00023 -0.00009 -0.00019 0.00028 0.00003 0.00010 0.00003 -0.00006 -0.00006 -0.00005 0.00006 0.00006 0.00003 -0.00005 -0.00006 -0.00005 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00009 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00008 -0.00046 0.00073 0.00121 0.00083 0.00013 0.00011 -0.00038 0.00030 -0.00019 -0.00005 0.00012 -0.00024 -0.00007 -0.00061 -0.00059 -0.00058 -0.00041 -0.00040 -0.00038 0.00008 -0.00009 0.00001 -0.00016 -0.00054 -0.00012 -0.00047 -0.00005 -0.00076 -0.00075 -0.00074 -0.00083 -0.00082 -0.00081 -0.00014 -0.00038 0.00035 0.00011 -0.00099 -0.00094 -0.00101 -0.00149 -0.00144 -0.00151 0.00016 -0.00010 0.00032 0.00007 -0.00056 -0.00053 -0.00061 -0.00073 -0.00070 -0.00078 0.00045 0.00001 0.00029 -0.00016 0.00010 0.00076 -0.00031 0.00035 -0.00052 0.00007 -0.00003 0.00056 0.00022 0.00066 -0.00051 -0.00006 0.00010 -0.00051 0.00034 -0.00027 0.00006 -0.00040 0.00032 -0.00014 2.47570 2.70624 2.70623 2.70207 2.66859 2.86892 2.70207 2.66861 2.86892 2.68718 2.86605 2.68719 2.86604 2.68177 2.07094 2.68178 2.07094 2.68681 2.68679 2.65541 2.07292 2.65539 2.07292 2.06724 2.06725 2.08424 2.09227 2.09236 2.09228 2.09235 2.08424 2.09278 2.08437 2.09263 2.09278 2.08437 2.09263 1.99862 1.99854 2.07487 2.10881 2.09951 2.07485 2.10882 2.09952 2.07767 2.10790 2.09762 2.07766 2.10789 2.09764 2.12293 2.10595 2.05431 2.12294 2.10593 2.05431 2.01163 2.18621 2.08535 2.01158 2.18627 2.08533 2.12798 2.07002 2.08518 2.12801 2.07002 2.08516 2.07758 2.07780 2.12781 2.07757 2.07778 2.12783 1.94055 1.94795 1.94771 1.88139 1.88117 1.86129 1.94791 1.94775 1.94055 1.86130 1.88128 1.88128 1.94706 1.94239 1.94750 1.88208 1.85859 1.88236 1.94710 1.94242 1.94741 1.88212 1.85859 1.88234 3.14137 3.14116 -0.00042 -3.14080 0.00052 0.00014 -3.14098 -3.14130 0.00077 -0.00026 3.14142 3.14118 -0.00033 -3.13744 -1.03601 1.04475 0.00431 2.10574 -2.09669 -0.00002 -3.14127 -3.14145 0.00049 0.00004 3.14151 3.14147 -0.00025 -1.03747 1.04330 -3.13873 2.10430 -2.09812 0.00304 -0.00002 -3.14147 3.14111 -0.00035 1.04355 -3.13666 -1.03303 -2.09757 0.00541 2.10904 -0.00007 3.14153 3.14119 -0.00040 1.04462 -3.13549 -1.03193 -2.09662 0.00645 2.11001 -3.14133 0.00025 0.00018 -3.14143 3.14136 0.00002 -0.00012 -3.14145 3.14147 0.00005 -0.00011 -3.14153 -3.14141 0.00029 -0.00011 3.14159 0.00000 3.14141 3.14146 -0.00032 0.00013 -3.14157 -3.14147 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000020 0.003805 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 9 10 5 7 15 6 8 16 11 17 12 18 9 19 10 20 13 14 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3103 1.4319 1.4319 1.4299 1.4121 1.5182 1.4299 1.4121 1.5182 1.422 1.5166 1.422 1.5166 1.4192 1.0959 1.4192 1.0959 1.4218 1.4218 1.4052 1.097 1.4052 1.097 1.0939 1.0939 1.1029 1.1072 1.1072 1.1072 1.1072 1.1029 1.1075 1.103 1.1074 1.1075 1.103 1.1074 -DE/DX = -0.0002|-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 = 0.0|-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 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 1 5 5 7 6 6 8 3 3 11 4 4 12 3 3 9 4 4 10 1 1 7 2 2 8 5 5 13 6 6 14 9 9 11 10 10 12 3 3 3 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 7 15 15 8 16 16 11 17 17 12 18 18 9 19 19 10 20 20 7 13 13 8 14 14 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.5161 114.513 118.8849 120.8232 120.2919 118.8863 120.8227 120.2911 119.0394 120.7778 120.1828 119.0384 120.7752 120.1864 121.6358 120.6678 117.6964 121.635 120.6633 117.7017 115.2585 125.2667 119.4748 115.2562 125.2686 119.4752 121.9242 118.6025 119.4733 121.9238 118.6048 119.4714 119.0409 119.0576 121.9015 119.0414 119.0588 121.8998 111.1836 111.604 111.5942 107.7989 107.7865 106.6473 111.6039 111.5944 111.1835 106.6476 107.7929 107.7923 111.5577 111.2889 111.5828 107.8345 106.489 107.8562 111.5595 111.292 111.5765 107.8375 106.4888 107.8549 -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|-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 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 D74 D75 D76 9 2 2 1 1 7 7 15 15 5 5 15 15 5 5 5 7 7 7 8 8 16 16 6 6 16 16 6 6 6 8 8 8 3 3 17 17 3 3 3 11 11 11 4 4 18 18 4 4 4 12 12 12 3 3 19 19 4 4 20 20 1 1 7 7 2 2 8 8 5 5 21 21 6 6 22 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 9 9 10 10 5 5 5 5 7 7 7 7 15 15 15 15 15 15 6 6 6 6 8 8 8 8 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 10 7 13 8 14 11 17 11 17 9 19 9 19 25 26 27 25 26 27 12 18 12 18 10 20 10 20 28 29 30 28 29 30 13 21 13 21 31 32 33 31 32 33 14 22 14 22 34 35 36 34 35 36 1 13 1 13 2 14 2 14 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 180.014 179.9335 -0.0931 -180.0019 0.0223 0.0019 -179.9428 -180.0006 0.0547 -0.0124 179.9829 179.9901 -0.0146 -179.7273 -59.3249 59.8927 0.2702 120.6725 -120.1098 -0.0056 -179.9764 -179.992 0.0373 0.0332 180.0019 180.0196 -0.0116 -59.3987 59.8193 -179.7934 120.6151 -120.1669 0.2205 0.0071 -179.9714 179.952 -0.0264 59.8477 -179.6638 -59.1303 -120.0963 0.3922 120.9257 -0.0128 180.0022 179.9581 -0.0269 59.8846 -179.6196 -59.0901 -120.0857 0.41 120.9395 -180.0111 0.0139 -0.0065 -179.9815 179.9805 -0.0421 0.0109 -180.0118 180.0229 -0.0009 -0.0048 -180.0286 -180.0022 -0.0216 0.0229 180.0036 -0.0056 180.0189 179.9728 -0.0028 0.0041 -179.976 -180.0111 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.253522 0.000000 3.693919 4.267677 0.000000 4.267472 3.693996 7.504451 0.000000 4.188182 4.765164 1.394827 8.282138 0.000000 4.764920 4.188288 8.282110 1.394856 8.883836 0.000000 2.419211 3.036974 1.394939 6.130670 2.416113 6.922333 0.000000 3.036777 2.419237 6.130789 1.394898 6.922452 2.416028 4.769328 0.000000 1.398320 2.173981 2.415981 5.579442 2.789862 6.129639 1.394866 4.270813 0.000000 2.179649 1.405365 5.586202 2.409972 6.136626 2.782923 4.277266 1.391311 3.440355 0.000000 3.693572 4.267172 2.415800 7.882691 1.394837 8.280964 2.789690 6.588776 2.415964 5.585507 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9.035608 4.863422 8.254739 2.639719 10.459799 4.043930 9.072491 4.075871 11.383412 1.103022 12.618298 5.607071 8.628521 2.357300 11.168478 4.738037 8.720595 5.159145 4.012699 4.017841 12.078964 12.073776 10.919377 1.786463 0.000000 6.279195 7.077392 2.885122 10.779382 2.182198 11.251565 4.213174 9.414721 4.887034 8.443457 3.291798 10.436607 4.513889 9.037238 2.943062 11.870528 1.107374 12.751341 4.995722 9.182100 3.512463 11.015450 5.424401 8.512335 4.008875 3.058591 2.503706 12.614913 12.485933 11.539859 1.774540 1.786618 0.000000 7.074433 6.278103 10.775835 2.889744 11.249198 2.181993 9.410974 4.215734 8.440899 4.885885 10.435419 3.286808 9.036164 4.509637 11.866035 2.953496 12.748905 1.107480 9.177175 4.999835 11.015144 3.504705 8.512389 5.418474 11.533914 12.486125 12.606568 2.506881 3.080262 4.016906 13.191866 13.065526 13.314010 0.000000 6.827365 6.286976 10.442016 3.479487 11.101775 2.175258 9.035727 4.622511 8.254857 4.863534 10.459923 2.639859 9.072625 4.044072 11.383508 4.075819 12.618395 1.103026 8.628528 5.607084 11.168652 2.357526 8.720724 4.738186 10.919473 12.080088 12.072842 4.013838 4.016548 5.159107 13.065626 13.059766 13.066343 1.786494 0.000000 7.077438 6.278934 10.779357 2.884725 11.251463 2.182128 9.414780 4.212735 8.443409 4.886851 10.436498 3.291856 9.037142 4.513867 11.870532 2.942479 12.751222 1.107379 9.182150 4.995076 11.015379 3.512672 8.512205 5.424437 11.540010 12.615713 12.485010 3.059348 2.502013 4.008001 13.313890 13.066126 13.198475 1.774535 1.786610 0.000000 1.4494811 0.1392278 0.1274334 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8627 LenP2D= 27556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.577590253052 -728.482803499403 0.094786753649 -728.752639717465 -0.269836218062 -727.243038558923 1.509601158542 -728.853952240477 -1.610913681554 -728.928790383493 -0.074838143016 -728.939829504743 -0.011039121250 -728.941045906451 -0.001216401708 -728.941260518902 -0.000214612451 -728.941369636854 -0.000109117951 -728.941372227800 -0.000002590947 -728.941181022267 0.000191205533 -728.941181467895 -0.000000445628 -728.941181512874 -0.000000044978 -728.941181737508 -0.000000224635 -728.941181752013 -0.000000014505 -728.941181752724 -0.000000000711 -728.941181753070 -0.000000000345 -728.941181753069 0.000000000001 -728.941181753046 0.000000000023 -728.941181753 20 7.265516735286e+02 -4.042492103015e+03 1.412585786713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00279089e-03 -2.90475561e-01 9.41469310e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011311228 0.000085146 0.036377903 0.015890795 0.000082757 -0.036297107 0.005907673 -0.014602694 0.001433382 -0.005505389 -0.015035318 -0.001344741 -0.014986255 0.013131187 -0.002244618 0.014911748 0.013197173 0.002220649 0.005591455 -0.004243675 0.002755623 -0.003625934 -0.005888952 -0.002497708 -0.030023402 0.001182025 0.005193555 0.020764555 0.001243632 -0.005952147 0.005824642 0.004531678 0.001379141 -0.005399600 0.004934886 -0.001299358 0.003812538 0.014296026 0.002226747 -0.001884822 0.015836199 -0.001962495 0.000469605 -0.006778406 -0.000412309 -0.000510813 -0.006806368 0.000459021 -0.006225151 0.002890340 -0.000726626 0.006164816 0.002805261 0.000721391 0.002637982 -0.004620780 0.000381873 -0.002654282 -0.004558182 -0.000373776 -0.004268365 0.004068099 -0.000989279 0.004359082 0.004091097 0.000995743 0.005151967 0.004076130 0.000805910 -0.005179809 0.004033549 -0.000806532 0.003689842 -0.003469791 0.000558958 -0.008176869 -0.001999578 0.002366086 -0.007277192 -0.002149437 -0.004627115 0.008263181 -0.002016371 -0.002421326 0.007282522 -0.002148141 0.004619852 -0.003679800 -0.003459109 -0.000553864 -0.006635461 -0.005670613 0.002651782 -0.000924927 0.004935550 -0.000168018 -0.005490225 -0.005658499 -0.004447866 0.006613617 -0.005653348 -0.002641519 0.000940425 0.004986403 0.000167627 0.005483079 -0.005647877 0.004451160 0.036377903 0.008380058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.987263437594 -728.987286558346 -0.000023120752 -728.987286158528 0.000000399818 -728.987286763234 -0.000000604706 -728.987286826520 -0.000000063287 -728.987286840974 -0.000000014454 -728.987286841357 -0.000000000383 -728.987286841423 -0.000000000065 -728.987286841452 -0.000000000030 -728.987286841 9 7.252012752034e+02 -3.980455716356e+03 1.382634228195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026470 -14.026350 -9.926480 -9.926476 -9.917035 -9.917034 -9.914320 -9.914316 -9.903333 -9.903332 -9.900883 -9.900878 -9.899733 -9.899731 -9.894943 -9.894942 -9.893053 -9.893052 -0.928735 -0.790089 -0.778068 -0.734722 -0.698673 -0.693596 -0.691471 -0.658259 -0.632932 -0.620566 -0.602754 -0.575992 -0.540023 -0.538391 -0.522027 -0.484085 -0.451937 -0.433178 -0.422934 -0.419925 -0.401128 -0.388572 -0.387336 -0.384690 -0.376205 -0.365565 -0.362603 -0.362312 -0.355435 -0.355193 -0.350786 -0.342904 -0.342787 -0.339702 -0.317824 -0.316674 -0.304762 -0.300775 -0.292422 -0.288753 -0.287367 -0.233592 -0.219466 -0.217324 -0.191771 -0.168683 -0.105286 -0.032725 -0.031463 -0.020708 0.005602 0.083001 0.083394 0.098473 0.102784 0.103717 0.113514 0.115810 0.116359 0.134295 0.136782 0.138266 0.144266 0.144574 0.145006 0.148222 0.150044 0.165814 0.166101 0.168708 0.175079 0.187729 0.191054 0.198300 0.198879 0.199590 0.206413 0.225267 0.234606 0.237944 0.240207 0.240524 0.254429 0.267738 0.271281 0.281818 0.282027 0.284383 0.294393 0.304608 0.306045 0.316289 0.328302 0.331177 0.350461 0.358167 0.363177 0.363663 0.368053 0.371239 0.371873 0.372292 0.379268 0.382767 0.383302 0.388099 0.400163 0.401031 0.407445 0.413711 0.414836 0.420455 0.420975 0.424649 0.426561 0.435781 0.447606 0.455215 0.466081 0.485044 0.487413 0.494484 0.525887 0.527319 0.531924 0.533880 0.562618 0.591822 0.606593 0.616308 0.627727 0.632854 0.636365 0.649552 0.662238 0.666101 0.671617 0.696325 0.707325 0.762202 0.764561 0.813473 0.857760 0.861938 0.865455 0.866524 0.930411 0.931200 0.956539 0.972449 0.975892 0.997626 1.002705 1.003438 1.019151 1.031763 1.032714 1.049075 1.055187 1.060991 1.092527 1.094757 1.120387 1.121320 1.147741 1.147912 1.194839 1.197271 1.207939 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5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15995 0.82998 0.90144 0.85280 0.91440 0.79882 1.12733 0.03617 0.27935 0.21701 1.15995 0.82998 0.90144 0.85283 0.91439 0.79882 1.12732 0.03617 0.27935 0.21701 1.17440 0.81395 0.75486 0.40512 0.91187 0.76538 0.90113 -0.09327 0.21283 -0.20448 1.17440 0.81395 0.75486 0.40512 0.91187 0.76537 0.90113 -0.09326 0.21283 -0.20448 1.17443 0.81393 0.75765 0.42050 0.90100 0.75094 0.91412 -0.07449 0.20555 -0.18992 1.17443 0.81393 0.75765 0.42050 0.90100 0.75094 0.91413 -0.07450 0.20555 -0.18990 1.17440 0.81394 0.75432 0.56679 0.92136 0.74903 0.93990 0.14789 0.24381 0.24271 1.17440 0.81394 0.75432 0.56678 0.92136 0.74903 0.93991 0.14790 0.24381 0.24270 1.17440 0.81400 0.77024 0.35042 0.85345 0.79803 0.92846 -0.01112 0.22333 -0.07760 1.17440 0.81400 0.77024 0.35043 0.85345 0.79803 0.92847 -0.01113 0.22333 -0.07761 1.17440 0.81403 0.75280 0.54420 0.91789 0.76157 0.93146 0.06798 0.25985 0.16063 1.17440 0.81403 0.75280 0.54420 0.91788 0.76157 0.93147 0.06797 0.25985 0.16064 1.17437 0.81406 0.75359 0.54596 0.93921 0.74717 0.92797 0.07140 0.22457 0.11674 1.17437 0.81406 0.75359 0.54596 0.93920 0.74716 0.92797 0.07140 0.22457 0.11672 1.17419 0.81430 0.72276 0.73486 0.91150 0.92055 0.89897 0.20841 0.22500 0.19844 1.17419 0.81430 0.72276 0.73486 0.91150 0.92055 0.89897 0.20841 0.22501 0.19844 1.17419 0.81430 0.72277 0.73491 0.88161 0.92039 0.93005 0.16113 0.22717 0.24343 1.17419 0.81430 0.72277 0.73491 0.88160 0.92039 0.93005 0.16112 0.22717 0.24343 0.51317 0.23356 0.51318 0.23356 0.51651 0.25352 0.51651 0.25351 0.50999 0.21636 0.50999 0.21637 0.51163 0.25428 0.50794 0.26656 0.50790 0.26630 0.50794 0.26653 0.50790 0.26634 0.51162 0.25428 0.50723 0.26471 0.51176 0.25704 0.50732 0.26495 0.50723 0.26469 0.51176 0.25704 0.50732 0.26497 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.117241 -0.117250 0.358208 0.358199 0.326285 0.326276 -0.554133 -0.554139 0.176380 0.176392 -0.384802 -0.384814 -0.315029 -0.315006 -0.808987 -0.808985 -0.809949 -0.809945 0.253264 0.253265 0.229970 0.229978 0.273648 0.273642 0.234097 0.225497 0.225803 0.225533 0.225762 0.234094 0.228060 0.231204 0.227730 0.228076 0.231206 0.227711 0.00000 -5.95486402e-05 1.20844911e-03 2.82001343e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0031 0.0001 0.0031 -71.7888 -112.1453 -97.9412 0.0226 -0.2929 -0.1330 22.1696 -18.1868 -3.9828 0.0226 -0.2929 -0.1330 0.0526 71.2007 -0.0246 0.0186 15.2724 -0.0062 0.0273 20.7211 0.0466 0.1412 -8956.2686 -177.0691 -1018.7074 -0.9195 -74.6012 -0.9348 4.7634 -44.0592 3.0389 -1751.3015 -1757.2842 -231.4664 0.0578 -47.8358 -1.1693 0 -728.9872868 8.401E-9 3.83E-5 16.4825715,-13.5214695,-2.9611021,0.0168312,-0.2177844,-0.0988554 C01 [X(C16H18N2)] -0.0000595 0.0012084 0.0000282 @ 0.000209477 -0.000028166 -0.000083304 -0.000209688 -0.000003546 0.000096980 -0.000068973 0.000002095 -0.000000402 0.000064105 -0.000015768 -0.000001656 0.000009982 0.000020756 0.000017115 -0.000009264 0.000009732 -0.000019757 0.000074004 0.000006907 0.000005511 -0.000037474 0.000051889 -0.000009984 -0.000082826 0.000032145 -0.000055117 0.000066454 -0.000054357 0.000055337 0.000022118 -0.000009127 -0.000008424 -0.000027189 0.000008953 0.000003691 -0.000015266 0.000016859 -0.000010299 0.000012846 0.000037643 0.000011710 0.000011450 -0.000001812 -0.000003405 -0.000013480 -0.000008803 0.000001975 -0.000018939 0.000008282 -0.000016698 0.000012878 0.000010193 0.000018610 -0.000012930 -0.000001531 -0.000016147 0.000003941 -0.000004098 0.000016261 0.000006160 -0.000015833 0.000011244 -0.000001238 -0.000006572 -0.000007892 0.000025907 -0.000014864 0.000005194 -0.000024871 -0.000009099 -0.000010508 -0.000013405 -0.000002541 -0.000011303 0.000000012 -0.000005191 0.000002012 0.000001010 0.000015427 -0.000000400 -0.000002307 -0.000005982 -0.000003921 0.000002711 0.000014559 0.000002127 0.000014312 -0.000007917 0.000012889 0.000007432 -0.000023149 -0.000002330 -0.000002444 0.000000226 0.000015552 -0.000001594 -0.000004502 -0.000015577 -0.000004714 -0.000015457 0.000004523 -0.000000343 0.000002569 -0.000018143 0.000002149 0.000000081 0.000014536 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000034556 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10383.inp" -scrdir="/scratch/" chk=000034556-Freq.chk nprocshared=8 mem=31GB #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 000034556 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000198 0.000040 0.010806 0.003787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.299314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.6328973060 216 504 216 64 64 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 36 36 36 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310293 0.000000 3.730180 4.775673 0.000000 4.775626 3.730161 8.469069 0.000000 4.275088 5.028227 1.429892 8.747521 0.000000 5.028217 4.275115 8.747512 1.429892 9.241328 0.000000 2.408081 3.576542 1.412101 7.183330 2.447311 7.378577 0.000000 3.576483 2.408042 7.183337 1.412115 7.378583 2.447340 5.955126 0.000000 1.431926 2.307460 2.471946 6.022322 2.847548 6.411617 1.419207 4.715286 0.000000 2.307435 1.431943 6.022331 2.471923 6.411616 2.847560 4.715297 1.419179 3.610073 0.000000 3.786525 4.197482 2.457753 7.805170 1.421976 8.472171 2.802260 6.401374 2.436354 5.628400 0.000000 4.197482 3.786570 7.805135 2.457740 8.472140 1.421976 6.401348 2.802275 5.628386 2.436372 7.886490 0.000000 2.534367 2.796740 2.859695 6.408701 2.471795 7.069513 2.453866 5.009681 1.421820 4.228624 1.405183 6.519996 0.000000 2.796736 2.534411 6.408667 2.859666 7.069475 2.471794 5.009657 2.453852 4.228603 1.421827 6.519981 1.405188 5.174252 0.000000 4.944935 6.109296 1.518182 9.719798 2.564001 9.851074 2.541972 8.496296 3.858258 7.248947 3.858186 8.782328 4.377817 7.425490 0.000000 6.109240 4.944897 9.719811 1.518183 9.851099 2.563995 8.496297 2.541975 7.248941 3.858229 8.782378 3.858175 7.425531 4.377789 11.037836 0.000000 5.791593 6.517371 2.562055 10.220514 1.516621 10.749944 3.845747 8.837552 4.364014 7.914037 2.547677 9.988379 3.852104 8.585321 2.983865 11.277154 0.000000 6.517385 5.791626 10.220526 2.562029 10.749957 1.516629 8.837569 3.845758 7.914055 4.364034 9.988415 2.547730 8.585363 3.852144 11.277153 2.983799 12.260548 0.000000 2.560252 3.862042 2.184892 7.190266 3.449874 7.170113 1.095919 6.094424 2.158932 4.739913 3.897736 6.042935 3.432666 4.713227 2.761529 8.596629 4.742481 8.560420 0.000000 3.862064 2.560280 7.190397 2.184852 7.170245 3.449862 6.094539 1.095913 4.740011 2.158961 6.043082 3.897748 4.713364 3.432686 8.596751 2.761445 8.560520 4.742423 6.420588 0.000000 4.691524 4.885028 3.445921 8.306892 2.172291 9.110348 3.899185 6.895224 3.431511 6.305305 1.096965 8.655109 2.166726 7.328535 4.733310 9.139431 2.731867 10.616661 4.994701 6.378218 0.000000 4.884998 4.691546 8.306790 3.445922 9.110256 2.172311 6.895137 3.899193 6.305243 3.431506 8.655056 1.096957 7.328504 2.166703 9.139307 4.733322 10.616568 2.731987 6.378011 4.994705 9.488458 0.000000 2.788039 2.511125 3.953472 5.783922 3.470190 6.624197 3.440051 4.372500 2.174652 3.874015 2.189954 6.286764 1.093931 5.040886 5.471506 6.648369 4.736904 8.120542 4.323728 3.890822 2.523147 7.202079 0.000000 2.511159 2.788117 5.783876 3.953451 6.624148 3.470184 4.372468 3.440047 3.873999 2.174676 6.286741 2.189945 5.040885 1.093938 6.648315 5.471485 8.120497 4.736946 3.890678 4.323776 7.202096 2.523090 5.142135 0.000000 4.875630 6.136692 2.175204 9.576138 3.479992 9.547879 2.635936 8.447200 4.054033 7.117087 4.632896 8.378889 4.879181 7.081772 1.102940 10.966855 4.075377 10.914375 2.391197 8.687174 5.600978 8.614805 5.948186 6.197680 0.000000 5.640657 6.765620 2.183696 10.384053 2.888832 10.539822 3.284294 9.147682 4.516992 7.927513 4.226359 9.485046 4.898333 8.131591 1.107189 11.680253 2.946715 11.966884 3.538807 9.210130 4.983810 9.843950 5.974276 7.365860 1.785751 0.000000 5.636642 6.761810 2.183619 10.379116 2.892447 10.534169 3.280993 9.143214 4.514399 7.922811 4.228692 9.479046 4.898108 8.125949 1.107247 11.675624 2.954993 11.961043 3.533540 9.206396 4.987600 9.837524 5.974109 7.360004 1.785658 1.776028 0.000000 6.764884 5.640108 10.383338 2.183699 10.538997 2.889310 9.146976 3.283971 7.926766 4.516601 9.484141 4.226708 8.130713 4.898294 11.679604 1.107192 11.965981 2.947751 9.209391 3.538194 9.843004 4.984427 7.364898 5.974248 11.579775 12.260583 12.383509 0.000000 6.762443 5.637125 10.379855 2.183619 10.535042 2.891955 9.143921 3.281325 7.923548 4.514741 9.480051 4.228324 8.126909 4.898098 11.676267 1.107242 11.961947 2.953811 9.206886 3.533990 9.838717 4.987020 7.361075 5.974099 11.577594 12.384726 12.251632 1.776029 0.000000 6.136620 4.875568 9.576160 2.175207 9.547912 3.479992 8.447204 2.635926 7.117078 4.053994 8.378944 4.632888 7.081810 4.879150 10.966867 1.102944 10.914378 4.075321 8.687059 2.391093 8.614934 5.600987 6.197731 5.948166 11.006504 11.580432 11.576968 1.785688 1.785722 0.000000 6.277909 7.074564 2.889511 10.775879 2.181971 11.249175 4.215402 9.411089 4.885778 8.440924 3.286812 10.435355 4.509614 9.036104 2.953179 11.866119 1.107488 12.748897 4.999467 9.177501 3.504685 11.015008 5.418487 8.512299 4.016287 2.505489 3.081258 12.485280 12.607449 11.534143 0.000000 6.286839 6.827235 3.479471 10.441909 2.175210 11.101670 4.622436 9.035609 4.863422 8.254739 2.639718 10.459799 4.043930 9.072491 4.075872 11.383413 1.103021 12.618298 5.607071 8.628521 2.357300 11.168478 4.738037 8.720595 5.159146 4.012700 4.017841 12.078964 12.073776 10.919377 1.786464 0.000000 6.279195 7.077392 2.885122 10.779382 2.182198 11.251565 4.213174 9.414721 4.887034 8.443457 3.291797 10.436608 4.513889 9.037239 2.943063 11.870528 1.107375 12.751342 4.995722 9.182100 3.512463 11.015450 5.424401 8.512335 4.008876 3.058591 2.503706 12.614914 12.485933 11.539859 1.774541 1.786618 0.000000 7.074432 6.278103 10.775835 2.889743 11.249197 2.181993 9.410973 4.215733 8.440898 4.885885 10.435419 3.286807 9.036163 4.509636 11.866034 2.953495 12.748905 1.107480 9.177175 4.999834 11.015143 3.504705 8.512388 5.418474 11.533914 12.486125 12.606567 2.506880 3.080261 4.016905 13.191865 13.065526 13.314010 0.000000 6.827365 6.286977 10.442016 3.479486 11.101774 2.175258 9.035727 4.622510 8.254857 4.863535 10.459923 2.639859 9.072625 4.044072 11.383509 4.075818 12.618395 1.103025 8.628528 5.607083 11.168652 2.357527 8.720724 4.738187 10.919473 12.080088 12.072842 4.013838 4.016548 5.159106 13.065626 13.059766 13.066344 1.786494 0.000000 7.077438 6.278934 10.779358 2.884725 11.251463 2.182129 9.414781 4.212735 8.443409 4.886852 10.436498 3.291856 9.037143 4.513867 11.870533 2.942479 12.751223 1.107379 9.182150 4.995077 11.015379 3.512672 8.512205 5.424438 11.540011 12.615714 12.485010 3.059349 2.502013 4.008001 13.313890 13.066126 13.198476 1.774535 1.786610 0.000000 C16H18N2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s1s7;s2s8;s5;s6;s9s11;s10s12;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4494810 0.1392278 0.1274334 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= 10440 NPrTT= 53082 LenC2= 8627 LenP2D= 27556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.19D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -728.667344170356 -728.722710734954 -0.055366564598 -728.881964883844 -0.159254148889 -728.120944758430 0.761020125413 -728.921973167324 -0.801028408893 -728.985470989159 -0.063497821835 -728.987032187418 -0.001561198259 -728.987188407474 -0.000156220056 -728.987255461702 -0.000067054229 -728.987258888054 -0.000003426351 -728.987258405235 0.000000482819 -728.987259194849 -0.000000789614 -728.987259266999 -0.000000072150 -728.987259332853 -0.000000065853 -728.987259335141 -0.000000002288 -728.987259335342 -0.000000000202 -728.987259335369 -0.000000000026 -728.987259335396 -0.000000000027 -728.987259335 18 7.252014355613e+02 -3.980455934241e+03 1.382634342038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754528. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.65D+03 3.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 4.20D+02 4.35D+00. 108 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.51D+00 1.93D-01. 108 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.27D-03 4.40D-03. 71 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.05D-07 3.22D-05. 11 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.09D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.92D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.379 -4.421 185.835 -0.004 0.001 91.385 809.955 2.233 379.690 0.008 0.015 144.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.500S 2017-05-10T02:15:15.000+02:00 -14.02647 -14.02635 -9.92648 -9.92647 -9.91703 -9.91703 -9.91432 -9.91431 -9.90333 -9.90333 -9.90088 -9.90088 -9.89973 -9.89973 -9.89494 -9.89494 -9.89305 -9.89305 -0.92873 -0.79009 -0.77806 -0.73472 -0.69867 -0.69359 -0.69147 -0.65826 -0.63293 -0.62056 -0.60275 -0.57599 -0.54002 -0.53839 -0.52203 -0.48408 -0.45193 -0.43318 -0.42293 -0.41992 -0.40113 -0.38857 -0.38733 -0.38469 -0.37621 -0.36557 -0.36260 -0.36231 -0.35543 -0.35519 -0.35079 -0.34290 -0.34279 -0.33970 -0.31782 -0.31667 -0.30476 -0.30077 -0.29242 -0.28875 -0.28736 -0.23359 -0.21947 -0.21732 -0.19177 -0.16868 -0.10529 -0.03272 -0.03146 -0.02071 0.00560 0.08300 0.08340 0.09848 0.10279 0.10372 0.11351 0.11581 0.11636 0.13430 0.13678 0.13827 0.14427 0.14458 0.14501 0.14823 0.15005 0.16582 0.16610 0.16871 0.17508 0.18773 0.19106 0.19830 0.19888 0.19959 0.20641 0.22527 0.23461 0.23794 0.24021 0.24053 0.25443 0.26774 0.27129 0.28182 0.28203 0.28438 0.29441 0.30463 0.30605 0.31629 0.32830 0.33118 0.35046 0.35817 0.36318 0.36367 0.36805 0.37124 0.37188 0.37229 0.37927 0.38277 0.38331 0.38810 0.40017 0.40103 0.40745 0.41376 0.41484 0.42046 0.42100 0.42467 0.42659 0.43578 0.44761 0.45521 0.46608 0.48505 0.48741 0.49449 0.52589 0.52732 0.53192 0.53388 0.56262 0.59183 0.60660 0.61631 0.62773 0.63286 0.63636 0.64955 0.66224 0.66611 0.67162 0.69633 0.70732 0.76220 0.76456 0.81346 0.85776 0.86194 0.86546 0.86653 0.93041 0.93120 0.95654 0.97245 0.97589 0.99763 1.00271 1.00344 1.01916 1.03176 1.03271 1.04908 1.05519 1.06099 1.09252 1.09476 1.12039 1.12132 1.14774 1.14791 1.19483 1.19727 1.20794 1.21274 1.21641 1.24537 1.30443 1.32672 1.36322 1.36328 1.45398 1.46225 1.49760 1.56824 22.29388 22.30049 22.54315 22.54850 22.58517 22.59566 22.62542 22.62733 22.64287 22.64346 22.68061 22.68254 22.71089 22.71302 22.79511 22.79855 31.49320 31.60649 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.117231 -0.117240 0.358219 0.358212 0.326308 0.326297 -0.554111 -0.554118 0.176347 0.176358 -0.384824 -0.384835 -0.315007 -0.314984 -0.808961 -0.808960 -0.809964 -0.809958 0.253257 0.253259 0.229969 0.229977 0.273639 0.273632 0.234093 0.225488 0.225796 0.225526 0.225754 0.234090 0.228056 0.231205 0.227726 0.228071 0.231206 0.227706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C C C C C C C -0.117231 -0.117240 0.358219 0.358212 0.326308 0.326297 -0.300854 -0.300859 0.176347 0.176358 -0.154855 -0.154858 -0.041368 -0.041352 -0.123583 -0.123589 -0.122977 -0.122974 0.00000 5.91394111e-05 1.98782160e-05 1.20693284e-03 4.44378815e+02 -4.42122671e+00 1.85834514e+02 -4.46294230e-03 1.08169651e-03 9.13854816e+01 -0.0007 -0.0004 0.0002 4.7883 9.9779 18.9488 26.3847 41.9131 58.8834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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|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 26.3845 41.9130 58.8832 87.6126 110.8761 111.2476 157.9525 161.0929 163.5375 169.7300 181.8891 211.0454 243.5443 243.7088 294.0207 298.1045 335.2328 363.0204 382.1540 427.1130 446.7986 447.3303 460.4436 523.1099 542.0071 553.3001 561.6552 608.7645 623.0655 721.6427 722.5698 733.4370 736.2571 742.5939 842.5670 846.3981 846.5523 910.0863 914.6688 932.5771 941.2080 981.1059 982.8601 990.2136 990.7034 1001.2657 1007.3162 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