Gaussian 09 GINC-KIMIK2131 CBGUSER 000026634 EM64L-G09RevD.01 28-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1508.inp" -scrdir="/scratch/" chk=000026634.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 000026634 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 16 14 14 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 15.9949146 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 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 0 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16 12 4 12 24 13 33 34 5 6 17 7 18 19 8 20 21 9 22 23 9 10 11 14 25 15 26 13 16 27 15 28 29 30 31 32 1.2294 1.4454 1.388 1.0161 1.4607 1.0191 1.0192 1.528 1.5327 1.0973 1.5294 1.0966 1.0981 1.5103 1.098 1.0975 1.5074 1.0973 1.0967 1.4066 1.4036 1.4034 1.3944 1.0874 1.3943 1.0874 1.5235 1.5236 1.0956 1.3915 1.086 1.086 1.0953 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 4 4 12 13 13 33 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 8 8 14 9 9 15 1 1 2 3 3 3 12 12 16 10 10 15 11 11 14 13 13 13 30 30 31 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 24 24 33 34 34 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 10 10 8 11 11 14 25 25 15 26 26 2 13 13 12 16 27 16 27 27 15 28 28 14 29 29 30 31 32 31 32 32 122.8008 117.9924 119.0759 109.8979 110.1522 106.6431 111.3528 111.5205 107.0296 110.568 108.3632 107.8262 111.8983 110.8817 108.8536 109.2545 109.0893 106.7118 114.0204 108.7159 109.6355 107.0905 109.6894 107.4555 113.4872 109.4537 108.5282 108.1099 109.7666 107.3177 121.6846 118.8836 119.3751 121.6603 118.916 119.3653 120.6691 120.2127 119.1182 120.6818 120.2039 119.1143 124.7353 123.253 112.0089 108.3104 110.2522 108.4003 110.2801 109.9595 109.6046 119.9444 120.0007 120.0548 119.9456 119.9992 120.0552 111.1153 111.5871 110.6469 108.2125 107.9021 107.2112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 24 24 24 4 4 24 24 33 33 33 34 34 34 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 8 8 8 8 25 25 9 9 26 26 1 1 1 2 2 2 3 3 3 12 12 12 27 27 27 10 10 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 5 6 17 5 6 17 1 13 1 13 12 16 27 12 16 27 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 14 25 14 25 15 26 15 26 15 28 15 28 14 29 14 29 3 16 27 3 16 27 30 31 32 30 31 32 30 31 32 11 29 11 29 88.2691 -147.7001 -29.9937 -87.5282 36.5026 154.2091 0.0079 -179.3987 175.7617 -3.6449 56.8172 177.5645 -62.4589 -60.395 60.3523 -179.6711 65.1409 -57.1176 -174.2142 -59.4272 178.3143 61.2177 -177.4013 60.3401 -56.7564 -79.6952 160.9187 43.7159 44.7772 -74.6089 168.1882 163.0794 43.6933 -73.5095 45.3386 -75.5204 167.6508 168.5223 47.6634 -69.1654 -75.1691 163.9719 47.1431 -17.8233 164.9333 102.4781 -74.7652 -141.2051 41.5515 -17.6614 165.1367 103.9512 -73.2508 -139.2846 43.5134 3.9034 -178.9069 -178.8664 -1.6767 178.5455 -1.4778 1.2373 -178.786 178.4657 -1.5011 1.1984 -178.7684 -0.2858 179.7414 179.7372 -0.2356 -0.2467 179.7654 179.7204 -0.2674 31.5224 -89.2076 149.8112 -149.0607 90.2094 -30.7719 59.2659 -61.6051 179.1104 178.826 57.955 -61.3295 -59.9809 179.148 59.8635 -0.2161 179.7717 179.7567 -0.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8037 LenP2D= 26618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00229 0.00457 0.00527 0.00637 0.00724 0.01137 0.01298 0.01386 0.01609 0.01824 0.02093 0.02101 0.02105 0.02172 0.02177 0.02186 0.02757 0.03315 0.03440 0.03848 0.04043 0.04452 0.04870 0.04981 0.05327 0.05350 0.05598 0.05680 0.05790 0.05843 0.06114 0.06447 0.08075 0.08103 0.09382 0.09545 0.09622 0.11815 0.14586 0.15268 0.15947 0.15991 0.16000 0.16000 0.16001 0.16013 0.16047 0.16171 0.16340 0.16745 0.16935 0.18467 0.19542 0.21970 0.22002 0.22588 0.23725 0.24080 0.24661 0.25890 0.27885 0.28525 0.28741 0.29409 0.30663 0.31079 0.31893 0.33882 0.33915 0.33953 0.33960 0.34045 0.34051 0.34082 0.34112 0.34170 0.34231 0.34312 0.35109 0.35137 0.35274 0.35332 0.35885 0.39884 0.40415 0.41558 0.44457 0.44618 0.44805 0.45050 0.45927 0.46215 0.46877 0.47950 0.83720 RFO step: Lambda=-3.06436068D-08. 1 2 0.00114426 0.00000086 0.00000056 0.00000007 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 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 A63 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.40561 2.79868 2.60904 1.93341 2.79040 1.94296 1.94599 2.93055 2.91329 2.08798 2.91677 2.08638 2.09324 2.89014 2.09467 2.09217 2.88910 2.09733 2.09138 2.69275 2.68078 2.68148 2.66512 2.07440 2.66504 2.07438 2.93768 2.92287 2.09481 2.67419 2.07047 2.07059 2.08382 2.08890 2.08928 2.13683 2.05923 2.08523 1.96883 1.92767 1.91762 1.94859 1.91941 1.85918 1.91069 1.89950 1.92594 1.94025 1.91059 1.88241 1.92851 1.92401 1.87639 1.97268 1.87963 1.92386 1.90442 1.92430 1.85453 1.98494 1.90037 1.91855 1.89616 1.91319 1.84523 2.11575 2.08558 2.08156 2.12228 2.08597 2.07464 2.11839 2.07644 2.08834 2.12082 2.07472 2.08765 2.13714 2.11738 2.02864 1.95754 1.90856 1.88242 1.90025 1.91402 1.90030 2.08457 2.09792 2.10070 2.08634 2.09728 2.09956 1.90710 1.91792 1.94897 1.89594 1.90563 1.88746 1.41330 -2.74534 -0.65816 -1.66162 0.46293 2.55011 0.04262 -3.09308 3.11658 -0.01912 1.19645 -2.97693 -0.91294 -0.95707 1.15274 -3.06646 1.04099 -1.09447 -3.13104 -1.08859 3.05914 1.02257 3.08825 0.95280 -1.08377 -1.27075 2.90752 0.89142 0.87622 -1.22869 3.03839 2.96641 0.86149 -1.15461 0.76793 -1.34900 2.92041 2.89298 0.77605 -1.23773 -1.31860 2.84765 0.83387 -0.37978 2.78760 1.71096 -1.40484 -2.54171 0.62567 -0.25830 2.90963 1.86097 -1.25429 -2.41370 0.75423 0.06091 -3.10685 -3.10641 0.00901 3.10655 -0.03015 -0.00976 3.13672 3.11334 -0.02933 -0.00264 3.13788 0.00384 -3.13852 3.14051 -0.00185 -0.00328 3.13841 3.13939 -0.00211 0.73310 -1.38149 2.82415 -2.41431 1.75428 -0.32326 0.98487 -1.09382 3.09489 3.12916 1.05047 -1.04400 -1.06792 3.13657 1.04211 0.00271 -3.13898 -3.13812 0.00338 -0.00005 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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-0.00002 -0.00023 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00005 0.00002 -0.00002 0.00005 -0.00028 -0.00027 -0.00025 -0.00136 -0.00135 -0.00132 -0.00029 -0.00010 0.00080 0.00098 -0.00040 -0.00053 -0.00063 -0.00046 -0.00059 -0.00069 0.00013 0.00017 0.00017 0.00015 0.00018 0.00019 0.00017 0.00021 0.00022 0.00003 0.00020 0.00015 -0.00001 0.00015 0.00011 -0.00005 0.00011 0.00007 0.00008 0.00025 0.00023 0.00005 0.00022 0.00020 0.00000 0.00018 0.00015 -0.00032 -0.00012 -0.00042 -0.00022 -0.00051 -0.00031 -0.00043 -0.00023 -0.00057 -0.00037 -0.00051 -0.00031 0.00055 0.00036 0.00036 0.00016 -0.00028 -0.00025 -0.00008 -0.00006 -0.00032 -0.00028 -0.00012 -0.00009 -0.00003 -0.00004 -0.00006 -0.00006 0.00001 -0.00002 -0.00003 -0.00005 -0.00128 -0.00137 -0.00091 -0.00146 -0.00155 -0.00110 0.00014 0.00012 0.00006 0.00029 0.00026 0.00021 -0.00003 -0.00005 -0.00011 0.00007 0.00009 0.00007 0.00010 2.40559 2.79874 2.60899 1.93340 2.79017 1.94297 1.94599 2.93053 2.91321 2.08799 2.91672 2.08638 2.09326 2.89016 2.09468 2.09216 2.88910 2.09733 2.09136 2.69275 2.68077 2.68146 2.66514 2.07440 2.66507 2.07437 2.93769 2.92307 2.09481 2.67418 2.07047 2.07059 2.08380 2.08889 2.08929 2.13685 2.05916 2.08534 1.96899 1.92787 1.91746 1.94854 1.91940 1.85926 1.91074 1.89945 1.92593 1.94026 1.91058 1.88246 1.92848 1.92401 1.87636 1.97273 1.87960 1.92398 1.90428 1.92429 1.85453 1.98497 1.90030 1.91853 1.89605 1.91329 1.84529 2.11570 2.08559 2.08160 2.12225 2.08599 2.07465 2.11835 2.07650 2.08833 2.12079 2.07475 2.08765 2.13717 2.11735 2.02866 1.95773 1.90868 1.88262 1.89999 1.91400 1.90007 2.08458 2.09791 2.10069 2.08636 2.09728 2.09954 1.90706 1.91795 1.94892 1.89596 1.90562 1.88752 1.41301 -2.74561 -0.65840 -1.66298 0.46158 2.54879 0.04234 -3.09318 3.11738 -0.01813 1.19605 -2.97746 -0.91358 -0.95753 1.15214 -3.06716 1.04111 -1.09431 -3.13087 -1.08845 3.05932 1.02276 3.08842 0.95300 -1.08356 -1.27072 2.90772 0.89157 0.87622 -1.22854 3.03850 2.96636 0.86160 -1.15454 0.76801 -1.34875 2.92063 2.89304 0.77628 -1.23752 -1.31860 2.84783 0.83403 -0.38011 2.78748 1.71054 -1.40507 -2.54222 0.62536 -0.25873 2.90940 1.86040 -1.25466 -2.41421 0.75392 0.06147 -3.10649 -3.10606 0.00917 3.10627 -0.03040 -0.00984 3.13667 3.11302 -0.02961 -0.00276 3.13779 0.00381 -3.13856 3.14045 -0.00191 -0.00327 3.13839 3.13937 -0.00216 0.73183 -1.38286 2.82324 -2.41577 1.75273 -0.32436 0.98501 -1.09370 3.09496 3.12945 1.05073 -1.04379 -1.06795 3.13652 1.04200 0.00278 -3.13889 -3.13805 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004953 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.560970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 16 12 4 12 24 13 33 34 5 6 17 7 18 19 8 20 21 9 22 23 9 10 11 14 25 15 26 13 16 27 15 28 29 30 31 32 1.273 1.481 1.3806 1.0231 1.4766 1.0282 1.0298 1.5508 1.5416 1.1049 1.5435 1.1041 1.1077 1.5294 1.1085 1.1071 1.5288 1.1099 1.1067 1.4249 1.4186 1.419 1.4103 1.0977 1.4103 1.0977 1.5546 1.5467 1.1085 1.4151 1.0956 1.0957 1.1027 1.1054 1.1056 -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 A63 4 4 12 13 13 33 2 2 2 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 8 8 14 9 9 15 1 1 2 3 3 3 12 12 16 10 10 15 11 11 14 13 13 13 30 30 31 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 24 24 33 34 34 5 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 10 10 8 11 11 14 25 25 15 26 26 2 13 13 12 16 27 16 27 27 15 28 28 14 29 29 30 31 32 31 32 32 122.4311 117.9852 119.4746 112.8059 110.4475 109.8713 111.6458 109.9743 106.5231 109.4748 108.8336 110.3484 111.1683 109.4687 107.8543 110.4954 110.2375 107.5092 113.0261 107.6948 110.2292 109.1153 110.254 106.2568 113.7285 108.8829 109.9248 108.6422 109.6175 105.7239 121.2238 119.4951 119.2649 121.5975 119.5174 118.8683 121.3748 118.9714 119.6533 121.514 118.8726 119.6134 122.4494 121.3172 116.2326 112.1587 109.3524 107.8546 108.8766 109.6654 108.8792 119.437 120.202 120.361 119.5386 120.1654 120.296 109.2689 109.8885 111.668 108.6296 109.1848 108.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 24 24 24 4 4 24 24 33 33 33 34 34 34 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 7 7 8 8 8 8 25 25 9 9 26 26 1 1 1 2 2 2 3 3 3 12 12 12 27 27 27 10 10 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 5 6 17 5 6 17 1 13 1 13 12 16 27 12 16 27 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 14 25 14 25 15 26 15 26 15 28 15 28 14 29 14 29 3 16 27 3 16 27 30 31 32 30 31 32 30 31 32 11 29 11 80.9759 -157.2964 -37.7096 -95.2039 26.5238 146.1106 2.4421 -177.2203 178.567 -1.0954 68.5516 -170.5654 -52.3077 -54.8361 66.0469 -175.6955 59.6441 -62.7085 -179.3956 -62.3717 175.2757 58.5887 176.944 54.5914 -62.0957 -72.8085 166.5886 51.0745 50.204 -70.399 174.087 169.9628 49.3598 -66.1542 43.9993 -77.2918 167.327 165.7557 44.4646 -70.9166 -75.5505 163.1584 47.7773 -21.76 159.7176 98.0307 -80.4916 -145.6295 35.8482 -14.7995 166.7094 106.6258 -71.8654 -138.2947 43.2142 3.4901 -178.0093 -177.9843 0.5164 177.9923 -1.7276 -0.5592 179.7209 178.3812 -1.6803 -0.1513 179.7872 0.22 -179.824 179.9381 -0.1059 -0.1879 179.8174 179.874 -0.1207 42.0037 -79.1535 161.8119 -138.3298 100.513 -18.5216 56.4287 -62.6715 177.3244 179.2876 60.1874 -59.8166 -61.1875 179.7123 59.7083 0.155 -179.8503 -179.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319963 0.000000 2.757969 3.592007 0.000000 2.878721 1.445407 4.843186 0.000000 3.513732 2.456037 5.698729 1.527951 0.000000 4.257816 2.462439 5.863730 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H 1S|2S 1.13244 0.85926 0.96996 0.83379 1.23609 1.13118 1.04307 0.38369 0.28051 0.36504 1.15915 0.83110 0.82360 0.71352 0.97313 0.98525 1.16554 0.09857 0.16287 0.48199 1.15938 0.83102 0.84440 0.77309 0.95559 1.14845 0.96576 0.22668 0.43714 0.17084 1.17427 0.81413 0.72801 0.57887 0.87599 0.85569 0.89357 0.05729 0.09323 0.01031 1.17424 0.81417 0.72277 0.63039 0.91516 0.89194 0.87732 0.19569 0.13800 0.09520 1.17420 0.81411 0.72131 0.66280 0.88082 0.91628 0.90841 0.10219 0.20866 0.19593 1.17419 0.81416 0.72245 0.63482 0.89610 0.90290 0.90469 0.16312 0.16264 0.18836 1.17434 0.81384 0.75238 0.39903 0.87588 0.82027 0.91157 0.02070 0.10445 -0.11823 1.17435 0.81384 0.75376 0.39935 0.87841 0.82669 0.89989 0.00058 0.07440 -0.09152 1.17434 0.81402 0.75167 0.53376 0.88355 0.82810 0.92544 0.08296 0.19132 0.21064 1.17434 0.81401 0.75204 0.53407 0.88294 0.82647 0.92683 0.07835 0.19068 0.20776 1.17451 0.81403 0.79147 0.21943 0.85566 0.90968 0.74064 0.11406 0.06510 0.14065 1.17429 0.81408 0.73141 0.57809 0.83406 0.88667 0.90331 0.11226 0.07196 0.16478 1.17437 0.81412 0.75440 0.51364 0.88972 0.82209 0.91863 0.14227 0.15821 0.06374 1.17437 0.81412 0.75466 0.51366 0.89118 0.82839 0.91044 0.15996 0.20626 -0.00146 1.17422 0.81429 0.72872 0.67004 0.92780 0.91426 0.88368 0.22045 0.20983 0.14666 0.51757 0.21241 0.51655 0.23675 0.51738 0.26667 0.51432 0.24726 0.51521 0.24945 0.51669 0.25064 0.51658 0.24952 0.49892 0.18919 0.52126 0.23809 0.52098 0.23807 0.52251 0.24803 0.52091 0.24620 0.52093 0.24604 0.51116 0.23771 0.51208 0.25872 0.51439 0.28394 0.51069 0.22724 0.50426 0.21915 -3.1921 -0.6799 0.1945 3.2695 -110.1431 -98.3259 -89.6849 0.9889 -1.6197 4.5676 -10.7585 1.0588 9.6997 0.9889 -1.6197 4.5676 -99.4513 13.1730 7.7579 -30.9164 -4.1971 -3.0273 -15.6216 6.1990 -2.8569 11.6111 -4819.2489 -781.6012 -671.7058 276.9428 -119.5256 18.5079 0.1554 7.9622 -2.3739 -995.5086 -840.6730 -253.9373 87.4621 -5.1741 31.1584 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326527 0.000000 2.921133 3.652699 0.000000 2.863736 1.480997 4.937515 0.000000 3.407711 2.508510 5.779946 1.550779 0.000000 4.300337 2.475860 5.973493 1.541648 2.525016 0.000000 4.398109 3.001672 6.261247 2.552641 1.543488 3.019842 0.000000 5.249215 3.124194 6.658405 2.561294 2.922924 1.529396 2.578893 0.000000 5.299936 3.353538 6.807762 2.920543 2.572714 2.574672 1.528843 1.424943 0.000000 6.481789 4.254273 7.555890 3.852012 4.337325 2.547141 3.869312 1.418610 2.453420 0.000000 6.569054 4.591158 7.822690 4.328669 3.877442 3.863878 2.547258 2.448746 1.418976 2.803533 0.000000 1.272993 1.380644 2.515677 2.508514 3.272930 3.758222 3.912046 4.494719 4.575685 5.627410 5.761780 0.000000 2.468675 2.494034 1.476617 3.896182 4.609680 4.926195 4.887570 5.408139 5.418659 6.356076 6.382852 1.554555 0.000000 7.553245 5.288815 8.481481 5.008458 5.219936 3.856137 4.377884 2.466724 2.849743 1.410322 2.441165 6.628473 7.196660 0.000000 7.590976 5.429024 8.603088 5.200626 5.033083 4.373137 3.857169 2.844467 2.468688 2.439938 1.410281 6.686467 7.208968 1.415122 0.000000 3.178947 3.382386 2.467061 4.667341 4.912935 5.801251 4.905358 6.018932 5.658168 7.035870 6.429535 2.522855 1.546715 7.669527 7.396391 0.000000 2.556454 2.084455 4.907738 1.104910 2.175323 2.186808 3.499544 3.506714 3.976812 4.705907 5.394128 2.637511 4.145113 5.953772 6.240810 5.054222 0.000000 2.891298 2.782247 5.458156 2.182928 1.104065 3.482793 2.189668 3.974683 3.508940 5.393278 4.717468 3.063611 4.388007 6.246416 5.963186 4.504849 2.468473 0.000000 4.195948 3.441890 6.740856 2.164544 1.107697 2.721727 2.189103 3.182837 2.962127 4.503260 4.194762 4.231297 5.644811 5.396337 5.268149 5.999972 2.494519 1.783770 0.000000 4.877581 3.405556 6.838061 2.155027 2.820577 1.108452 3.522473 2.162871 3.140180 2.984408 4.368485 4.571461 5.869336 4.267096 4.830613 6.738034 2.425581 3.778910 2.562804 0.000000 4.498055 2.665759 5.746398 2.186950 3.492726 1.107126 3.984500 2.176492 3.417978 2.709661 4.584842 3.861582 4.860071 4.095965 4.865896 5.957326 2.571421 4.337808 3.762203 1.772424 0.000000 4.118379 2.824069 5.621576 2.930992 2.173236 3.630479 1.109860 3.198031 2.157300 4.408098 2.914241 3.497950 4.196034 4.827618 4.216822 3.979704 3.875560 2.421322 3.081760 4.337200 4.426139 0.000000 5.191510 4.062452 7.184162 3.501918 2.184356 3.925829 1.106708 3.384618 2.167556 4.560757 2.737280 4.854498 5.818866 4.860883 4.111262 5.642904 4.331411 2.602248 2.452930 4.220594 4.957229 1.767012 0.000000 3.232691 1.023116 3.886271 2.159200 3.089807 2.600339 3.115512 2.826557 3.089325 3.743185 4.138534 2.083989 2.620163 4.654114 4.820261 3.451262 2.950319 3.528332 4.021208 3.676981 2.642849 2.828233 4.211173 0.000000 6.767963 4.602885 7.728120 4.191185 4.954447 2.728844 4.749422 2.173942 3.444004 1.097725 3.901253 5.942594 6.671803 2.173913 3.434675 7.546313 4.865388 6.000916 5.058174 3.030674 2.500168 5.289311 5.502359 4.129444 0.000000 6.917679 5.148847 8.188637 4.952920 4.221806 4.744213 2.727562 3.440046 2.173180 3.901245 1.097713 6.169028 6.718066 3.435259 2.173436 6.511502 6.006852 4.882969 4.562368 5.228961 5.536127 2.912108 2.560478 4.755573 4.998963 0.000000 3.336722 2.571490 2.100703 4.048762 4.907269 4.762630 4.975200 5.071058 5.197320 5.817502 6.042136 2.192102 1.108524 6.586660 6.688510 2.175025 4.462946 4.917921 5.938294 5.796376 4.553259 4.299790 5.974272 2.272836 6.087206 6.466214 0.000000 8.512000 6.219591 9.275101 5.977758 6.283542 4.724675 5.473476 3.456549 3.945370 2.178093 3.437599 7.553341 8.042904 1.095646 2.184118 8.568498 6.875043 7.320393 6.422452 5.069522 4.796516 5.899255 5.936604 5.532238 2.504597 4.344802 7.345226 0.000000 8.572906 6.432627 9.474690 6.264005 6.006057 5.468761 4.724601 3.940148 3.457843 3.436356 2.177717 7.645453 8.064591 2.183476 1.095710 8.131529 7.315168 6.887143 6.229660 5.901914 5.942142 4.996794 4.822657 5.781858 4.344375 2.503313 7.509696 2.521664 0.000000 4.159790 4.311730 2.679608 5.672951 5.973832 6.707304 5.852169 6.841471 6.490990 7.739618 7.131231 3.483470 2.175770 8.283770 8.004004 1.102707 6.072537 5.597946 7.069714 7.691087 6.769044 4.871645 6.575034 4.220722 8.227468 7.181118 2.506199 9.115652 8.661252 0.000000 2.953305 3.829895 2.740419 4.919749 4.989237 6.235043 5.170029 6.583391 6.155982 7.722631 7.003839 2.758243 2.185751 8.411818 8.088234 1.105399 5.145946 4.353076 6.016622 7.064519 6.484038 4.297800 5.788916 4.148557 8.247622 7.011659 3.092932 9.363958 8.843335 1.793500 0.000000 3.560964 3.235473 3.439600 4.407799 4.422401 5.449492 4.120879 5.423488 4.867134 6.440761 5.506571 2.782235 2.208500 6.937190 6.518906 1.105600 5.000311 4.110782 5.521966 6.396431 5.747446 3.100326 4.790916 3.165533 7.078567 5.496700 2.534073 7.862903 7.199054 1.799884 1.790364 0.000000 3.238331 3.782786 1.028170 4.989585 6.056150 5.860257 6.637829 6.667988 7.028247 7.459503 8.092988 2.834098 2.101066 8.470786 8.759782 3.384945 4.856756 5.858205 6.944417 6.687552 5.459087 6.120170 7.626801 3.992559 7.485048 8.579461 2.386428 9.197338 9.669747 3.597805 3.723964 4.260433 0.000000 2.636428 4.015904 1.029773 5.130332 5.834236 6.335094 6.470833 7.126676 7.206477 8.142803 8.288840 2.696895 2.074429 9.112762 9.179220 2.726663 4.946645 5.340902 6.743083 7.101460 6.209442 5.861415 7.314309 4.459736 8.342532 8.596165 2.968297 9.962643 10.072736 3.055444 2.567770 3.744664 1.684442 0.000000 1.0115813 0.2682880 0.2605193 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8053 LenP2D= 26597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.647463705911 -689.672390200487 -0.024926494576 -689.893271738326 -0.220881537839 -689.753787054020 0.139484684306 -689.990823518631 -0.237036464611 -690.005804520212 -0.014981001581 -690.006360511053 -0.000555990841 -690.006408249200 -0.000047738146 -690.006417210388 -0.000008961188 -690.006432276955 -0.000015066567 -690.006432459103 -0.000000182148 -690.006432717990 -0.000000258887 -690.006432815324 -0.000000097334 -690.006432842597 -0.000000027273 -690.006432843784 -0.000000001187 -690.006432843954 -0.000000000169 -690.006432843978 -0.000000000024 -690.006432844 17 6.874181482763e+02 -3.790274906356e+03 1.320818481206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25585592e+00 -2.67494689e-01 7.65411313e-02 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 8 7 7 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 0.023931668 0.045029250 -0.015183374 0.009244667 -0.001142094 0.002101192 0.009709823 -0.009826015 0.007684147 -0.004100584 0.014200474 0.000405324 -0.003466507 0.002479625 -0.007580578 -0.000218327 -0.000863258 -0.001732017 0.001565352 0.003481094 -0.000489508 0.001974025 0.003270252 0.003319857 0.003007591 -0.002636701 -0.005489910 -0.000279720 -0.000071367 0.004509784 -0.002284936 -0.001807337 -0.003233613 -0.044079944 -0.041226861 0.011169630 0.012757723 0.001190872 -0.000073288 -0.007317839 0.000545808 0.012561671 -0.007875126 -0.008777629 -0.008458492 -0.003459345 -0.006058704 -0.005313533 0.005390655 0.003338174 0.000286474 0.005989927 0.001236942 -0.000886778 -0.003062905 0.006071535 0.000109292 0.000594940 0.007254733 0.001603346 0.001876504 0.001062971 0.005817981 0.004941858 -0.005838120 -0.003480097 -0.002089541 -0.002097828 -0.006038504 -0.001038134 -0.004831430 0.002748449 0.001973441 0.002994446 0.005962435 0.001008124 -0.001201895 -0.006718317 -0.003952987 -0.004015161 0.004746585 -0.004802401 -0.001433335 0.004594788 -0.005155350 -0.004098795 -0.001839469 0.003298333 -0.003435618 0.002794057 0.004062736 0.003989530 -0.003110525 -0.006159094 -0.001897881 -0.003228983 0.002007342 0.002816572 0.010689387 0.006008034 0.002297751 -0.008247414 0.045029250 0.009391693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.017919724131 -690.017983182774 -0.000063458643 -690.017981338084 0.000001844689 -690.017983664562 -0.000002326478 -690.017983709243 -0.000000044681 -690.017983727927 -0.000000018684 -690.017983728492 -0.000000000565 -690.017983728578 -0.000000000086 -690.017983728572 0.000000000006 -690.017983729 9 6.864714056236e+02 -3.772488021351e+03 1.312597178924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 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 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 -18.726216 -14.024439 -13.970536 -9.988495 -9.942979 -9.938355 -9.918175 -9.917114 -9.910506 -9.908345 -9.908045 -9.907068 -9.905836 -9.903764 -9.896866 -9.884534 -0.938465 -0.844889 -0.802814 -0.786987 -0.735668 -0.703264 -0.678335 -0.663923 -0.652546 -0.589513 -0.574877 -0.547806 -0.544520 -0.525606 -0.502308 -0.458052 -0.455855 -0.441295 -0.427017 -0.422385 -0.405600 -0.397500 -0.389291 -0.386527 -0.375829 -0.364036 -0.354951 -0.351980 -0.343198 -0.334355 -0.330681 -0.324430 -0.318741 -0.309711 -0.306377 -0.298624 -0.283951 -0.277148 -0.224812 -0.220307 -0.212423 -0.202324 -0.175818 -0.043820 -0.037923 -0.018633 0.052729 0.075612 0.083489 0.089089 0.097723 0.100577 0.110073 0.117296 0.120547 0.124165 0.131399 0.134628 0.137280 0.141769 0.151734 0.161634 0.165822 0.170377 0.173701 0.176857 0.183567 0.190815 0.193547 0.197485 0.205944 0.216272 0.220643 0.228826 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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 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 -18.72622 -14.02444 -13.97054 -9.98849 -9.94298 -9.93836 -9.91817 -9.91711 -9.91051 -9.90835 -9.90805 -9.90707 -9.90584 -9.90376 -9.89687 -9.88453 -0.93846 -0.84489 -0.80281 -0.78699 -0.73567 -0.70326 -0.67833 -0.66392 -0.65255 -0.58951 -0.57488 -0.54781 -0.54452 -0.52561 -0.50231 -0.45805 -0.45586 -0.44130 -0.42702 -0.42239 -0.40560 -0.39750 -0.38929 -0.38653 -0.37583 -0.36404 -0.35495 -0.35198 -0.34320 -0.33436 -0.33068 -0.32443 -0.31874 -0.30971 -0.30638 -0.29862 -0.28395 -0.27715 -0.22481 -0.22031 -0.21242 -0.20232 -0.17582 -0.04382 -0.03792 -0.01863 0.05273 0.07561 0.08349 0.08909 0.09772 0.10058 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|18 H 1S|2S|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 1.13251 0.85920 0.97095 0.85686 1.22081 1.11858 1.04014 0.40075 0.31354 0.36842 1.15919 0.83109 0.82455 0.72609 0.97598 0.99099 1.13858 0.11296 0.19424 0.44823 1.15938 0.83108 0.84110 0.77611 0.94623 1.17081 0.94178 0.23234 0.48709 0.15269 1.17436 0.81414 0.72919 0.59118 0.87130 0.83177 0.88520 0.06271 0.09069 0.01709 1.17428 0.81420 0.72170 0.64334 0.91342 0.88358 0.86700 0.19914 0.13475 0.09608 1.17423 0.81413 0.71940 0.68261 0.87247 0.90597 0.90724 0.10613 0.19876 0.20876 1.17424 0.81418 0.72083 0.65666 0.88998 0.89419 0.89567 0.15833 0.15853 0.18417 1.17438 0.81388 0.75054 0.43049 0.85860 0.82444 0.90078 0.04789 0.07806 -0.12773 1.17440 0.81387 0.75270 0.42959 0.86055 0.83018 0.88747 0.01735 0.04958 -0.08749 1.17438 0.81404 0.75121 0.55048 0.86470 0.83399 0.91695 0.10683 0.18383 0.20465 1.17438 0.81404 0.75130 0.55088 0.86568 0.83138 0.91865 0.09247 0.17834 0.19762 1.17459 0.81406 0.79118 0.25744 0.84142 0.88909 0.73835 0.08208 0.05974 0.13530 1.17437 0.81412 0.72894 0.59855 0.82560 0.87099 0.88954 0.10943 0.09004 0.14894 1.17441 0.81415 0.75402 0.52992 0.87133 0.82676 0.90832 0.15346 0.14533 0.06789 1.17441 0.81415 0.75429 0.53110 0.87312 0.83437 0.89800 0.16360 0.20050 0.00546 1.17426 0.81430 0.72813 0.67822 0.92103 0.90932 0.87294 0.22330 0.20968 0.14115 0.51357 0.21975 0.51232 0.23623 0.51331 0.27393 0.50973 0.25657 0.51193 0.25537 0.51090 0.25874 0.51221 0.25833 0.49433 0.19352 0.51663 0.24916 0.51632 0.24988 0.51786 0.27028 0.51613 0.25526 0.51614 0.25540 0.50836 0.24659 0.50801 0.26178 0.51025 0.29066 0.50378 0.23010 0.49691 0.21979 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 O N N 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 -0.281770 -0.401899 -0.538615 -0.067621 -0.447502 -0.589694 -0.546789 0.248678 0.271805 -0.401076 -0.374749 0.216747 -0.250529 -0.245598 -0.249008 -0.672344 0.266674 0.251450 0.212758 0.233703 0.232700 0.230356 0.229457 0.312149 0.234213 0.233805 0.211856 0.228612 0.228467 0.245051 0.230214 0.199089 0.266111 0.283300 0.00000 -1.26809918e+00 -2.31099480e-01 3.77097750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2232 -0.5874 0.9585 3.4136 -109.1097 -98.0094 -89.0521 1.1924 1.4518 4.2539 -10.3860 0.7144 9.6717 1.1924 1.4518 4.2539 -82.0854 18.8141 13.3475 -34.0403 -7.1167 14.3481 -11.7734 4.3286 -1.9414 9.9394 -4619.0292 -871.5357 -690.8807 284.3973 -19.0395 52.5520 10.4325 50.2987 3.0196 -983.3237 -803.1470 -273.0337 73.7952 5.6905 28.4424 0 -690.0179837 6.82E-9 1.9E-5 -7.7217426,0.531102,7.1906407,0.8865043,1.0793441,3.1626656 C01 [X(C13H18N2O1)] -1.2680992 -0.2310995 0.3770977 @ -0.000019472 -0.000040307 0.000033934 -0.000004966 -0.000027474 -0.000050843 -0.000064530 -0.000007861 -0.000028047 -0.000010063 -0.000006710 0.000011182 0.000008635 -0.000001960 0.000020573 0.000034077 0.000003696 -0.000003611 0.000000539 0.000003578 -0.000012612 -0.000019077 -0.000017459 0.000006835 -0.000007638 0.000001387 -0.000000829 0.000018704 0.000014509 0.000006811 0.000014599 0.000010374 -0.000023271 0.000014352 0.000041448 -0.000032786 0.000070124 0.000011565 0.000087369 -0.000009723 -0.000006716 -0.000017627 -0.000003789 0.000002211 0.000011597 -0.000005717 -0.000008156 -0.000040942 -0.000007047 0.000010511 0.000007198 0.000001798 0.000000979 -0.000000679 0.000004563 0.000006538 -0.000005626 -0.000005644 -0.000002644 -0.000004067 -0.000008234 -0.000001866 0.000000976 0.000000392 0.000002745 0.000010496 0.000009204 0.000010555 0.000002507 -0.000001171 0.000014656 0.000026206 -0.000005816 -0.000006329 -0.000001189 -0.000003390 0.000005409 -0.000001584 -0.000008083 -0.000008466 -0.000013823 -0.000001540 -0.000001670 -0.000004112 -0.000003128 0.000004920 -0.000006590 -0.000005906 -0.000000364 -0.000000731 0.000000088 -0.000003996 0.000004122 -0.000006481 -0.000001478 0.000001323 0.000011909 -0.000000924 0.000003898 0.000012430 -0.000000704 0.000013942 200.1518999999999 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000026634 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2743.inp" -scrdir="/scratch/" chk=000026634-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 000026634 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 16 14 14 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 15.9949146 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 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 0 2 2 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 (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| 0.000102 0.000029 0.089513 0.026792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.452494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.4014339300 196 456 196 59 59 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 34 34 34 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326527 0.000000 2.921132 3.652699 0.000000 2.863737 1.480997 4.937515 0.000000 3.407712 2.508510 5.779946 1.550779 0.000000 4.300337 2.475861 5.973492 1.541647 2.525017 0.000000 4.398109 3.001673 6.261247 2.552641 1.543487 3.019842 0.000000 5.249216 3.124195 6.658405 2.561294 2.922924 1.529396 2.578893 0.000000 5.299937 3.353539 6.807762 2.920543 2.572714 2.574673 1.528844 1.424944 0.000000 6.481789 4.254273 7.555889 3.852012 4.337326 2.547141 3.869312 1.418610 2.453420 0.000000 6.569054 4.591159 7.822690 4.328669 3.877443 3.863879 2.547258 2.448746 1.418976 2.803534 0.000000 1.272992 1.380644 2.515677 2.508515 3.272931 3.758223 3.912046 4.494719 4.575686 5.627410 5.761781 0.000000 2.468674 2.494034 1.476617 3.896182 4.609680 4.926195 4.887571 5.408139 5.418660 6.356076 6.382852 1.554555 0.000000 7.553245 5.288815 8.481480 5.008457 5.219936 3.856137 4.377884 2.466724 2.849743 1.410322 2.441165 6.628473 7.196660 0.000000 7.590976 5.429025 8.603088 5.200625 5.033083 4.373138 3.857169 2.844468 2.468688 2.439938 1.410281 6.686468 7.208968 1.415123 0.000000 3.178947 3.382387 2.467062 4.667341 4.912935 5.801251 4.905359 6.018932 5.658168 7.035870 6.429535 2.522855 1.546715 7.669527 7.396391 0.000000 2.556454 2.084455 4.907737 1.104910 2.175323 2.186808 3.499544 3.506714 3.976812 4.705907 5.394128 2.637511 4.145113 5.953772 6.240810 5.054222 0.000000 2.891298 2.782246 5.458156 2.182928 1.104065 3.482793 2.189667 3.974683 3.508940 5.393278 4.717468 3.063610 4.388006 6.246416 5.963186 4.504849 2.468472 0.000000 4.195949 3.441890 6.740856 2.164544 1.107698 2.721727 2.189103 3.182837 2.962127 4.503260 4.194763 4.231297 5.644812 5.396336 5.268149 5.999973 2.494518 1.783770 0.000000 4.877581 3.405556 6.838060 2.155026 2.820577 1.108452 3.522473 2.162871 3.140180 2.984408 4.368485 4.571461 5.869335 4.267096 4.830613 6.738034 2.425581 3.778909 2.562803 0.000000 4.498055 2.665760 5.746398 2.186950 3.492726 1.107126 3.984501 2.176492 3.417979 2.709661 4.584842 3.861583 4.860072 4.095964 4.865896 5.957326 2.571421 4.337808 3.762202 1.772423 0.000000 4.118379 2.824069 5.621576 2.930992 2.173236 3.630479 1.109860 3.198031 2.157300 4.408098 2.914241 3.497950 4.196034 4.827618 4.216822 3.979704 3.875559 2.421321 3.081760 4.337199 4.426139 0.000000 5.191509 4.062451 7.184161 3.501918 2.184356 3.925829 1.106708 3.384618 2.167555 4.560758 2.737281 4.854498 5.818865 4.860884 4.111263 5.642904 4.331411 2.602247 2.452930 4.220593 4.957228 1.767011 0.000000 3.232691 1.023117 3.886271 2.159199 3.089807 2.600339 3.115512 2.826557 3.089326 3.743185 4.138534 2.083989 2.620164 4.654114 4.820261 3.451262 2.950319 3.528332 4.021208 3.676980 2.642849 2.828233 4.211173 0.000000 6.767963 4.602885 7.728119 4.191184 4.954448 2.728844 4.749422 2.173942 3.444004 1.097724 3.901254 5.942594 6.671803 2.173913 3.434675 7.546313 4.865388 6.000916 5.058174 3.030674 2.500167 5.289311 5.502359 4.129444 0.000000 6.917680 5.148848 8.188638 4.952920 4.221806 4.744214 2.727563 3.440047 2.173180 3.901246 1.097713 6.169029 6.718067 3.435259 2.173435 6.511502 6.006852 4.882969 4.562368 5.228962 5.536128 2.912109 2.560479 4.755573 4.998964 0.000000 3.336722 2.571490 2.100703 4.048762 4.907270 4.762630 4.975201 5.071059 5.197321 5.817502 6.042137 2.192103 1.108524 6.586660 6.688510 2.175025 4.462946 4.917921 5.938295 5.796376 4.553260 4.299791 5.974272 2.272837 6.087207 6.466215 0.000000 8.512000 6.219591 9.275100 5.977757 6.283542 4.724675 5.473477 3.456549 3.945370 2.178093 3.437599 7.553341 8.042904 1.095646 2.184119 8.568498 6.875042 7.320393 6.422452 5.069522 4.796516 5.899255 5.936605 5.532238 2.504597 4.344803 7.345226 0.000000 8.572905 6.432627 9.474689 6.264004 6.006057 5.468761 4.724601 3.940148 3.457843 3.436356 2.177716 7.645453 8.064591 2.183476 1.095709 8.131529 7.315167 6.887142 6.229660 5.901914 5.942141 4.996794 4.822657 5.781858 4.344375 2.503312 7.509697 2.521664 0.000000 4.159789 4.311730 2.679608 5.672951 5.973832 6.707304 5.852170 6.841471 6.490991 7.739618 7.131231 3.483470 2.175770 8.283770 8.004004 1.102707 6.072537 5.597946 7.069714 7.691087 6.769044 4.871646 6.575034 4.220723 8.227469 7.181118 2.506199 9.115652 8.661252 0.000000 2.953305 3.829895 2.740420 4.919749 4.989237 6.235043 5.170029 6.583391 6.155982 7.722631 7.003839 2.758243 2.185751 8.411817 8.088234 1.105399 5.145946 4.353076 6.016622 7.064518 6.484039 4.297800 5.788915 4.148558 8.247622 7.011659 3.092932 9.363958 8.843335 1.793500 0.000000 3.560964 3.235473 3.439600 4.407799 4.422401 5.449493 4.120879 5.423488 4.867134 6.440761 5.506571 2.782234 2.208500 6.937190 6.518906 1.105600 5.000311 4.110781 5.521967 6.396430 5.747446 3.100326 4.790916 3.165533 7.078568 5.496701 2.534073 7.862904 7.199054 1.799884 1.790364 0.000000 3.238331 3.782785 1.028170 4.989585 6.056150 5.860257 6.637830 6.667988 7.028247 7.459503 8.092988 2.834098 2.101066 8.470786 8.759782 3.384945 4.856756 5.858205 6.944417 6.687551 5.459087 6.120170 7.626800 3.992559 7.485047 8.579462 2.386427 9.197337 9.669746 3.597805 3.723965 4.260433 0.000000 2.636428 4.015904 1.029774 5.130332 5.834236 6.335094 6.470833 7.126677 7.206478 8.142803 8.288841 2.696895 2.074429 9.112762 9.179220 2.726663 4.946645 5.340902 6.743083 7.101460 6.209443 5.861416 7.314308 4.459736 8.342532 8.596166 2.968297 9.962643 10.072736 3.055444 2.567771 3.744665 1.684442 0.000000 C13H18N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,14,11,10,7,5,6,13,9,8,4,12,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,13.3,16.1/rA:34O1NNCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s8;s9;s1s2;s3s12;s10;s11s14;s13;s4;s5;s5;s6;s6;s7;s7;s2;s10;s11;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0115812 0.2682880 0.2605193 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= 8778 NPrTT= 44346 LenC2= 8053 LenP2D= 26597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.672130954767 -689.636605172920 0.035525781847 -689.880052517559 -0.243447344639 -689.792632625757 0.087419891802 -689.985120187291 -0.192487561535 -690.017436560072 -0.032316372781 -690.017840303558 -0.000403743486 -690.018046784614 -0.000206481056 -690.018078344266 -0.000031559652 -690.018081497647 -0.000003153381 -690.017982961852 0.000098535796 -690.017983317860 -0.000000356008 -690.017983215686 0.000000102174 -690.017983390871 -0.000000175185 -690.017983409083 -0.000000018213 -690.017983409676 -0.000000000593 -690.017983409715 -0.000000000039 -690.017983409740 -0.000000000025 -690.017983410 18 6.864714388384e+02 -3.772488048488e+03 1.312597192309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329997. IVT= 136938 IEndB= 136938 NGot= 4160749568 MDV= 3974242160 LenX= 3974242160 LenY= 3974203303 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.37D+02 6.11D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 5.00D+01 1.06D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 1.38D-01 3.90D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 3.73D-05 4.72D-04. 55 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 6.06D-09 9.72D-06. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 5.78D-13 5.68D-08. 1 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 4.34D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.235 -21.653 130.173 -10.525 -6.787 140.739 284.297 -61.402 232.473 -32.048 -14.858 267.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.600S 2017-04-28T17:40:55.000+02:00 -18.72622 -14.02444 -13.97053 -9.98849 -9.94297 -9.93836 -9.91818 -9.91712 -9.91050 -9.90835 -9.90805 -9.90707 -9.90584 -9.90377 -9.89687 -9.88453 -0.93846 -0.84489 -0.80281 -0.78699 -0.73567 -0.70326 -0.67834 -0.66392 -0.65255 -0.58951 -0.57488 -0.54781 -0.54452 -0.52560 -0.50231 -0.45805 -0.45585 -0.44129 -0.42702 -0.42239 -0.40560 -0.39750 -0.38929 -0.38653 -0.37583 -0.36404 -0.35495 -0.35198 -0.34320 -0.33436 -0.33068 -0.32443 -0.31874 -0.30971 -0.30638 -0.29862 -0.28395 -0.27715 -0.22481 -0.22031 -0.21242 -0.20232 -0.17582 -0.04382 -0.03792 -0.01863 0.05273 0.07561 0.08349 0.08909 0.09772 0.10058 0.11007 0.11730 0.12055 0.12417 0.13140 0.13463 0.13728 0.14177 0.15173 0.16164 0.16582 0.17038 0.17370 0.17686 0.18357 0.19082 0.19355 0.19749 0.20595 0.21627 0.22064 0.22883 0.23338 0.24326 0.25135 0.25950 0.27596 0.28053 0.28992 0.29689 0.30568 0.30997 0.31985 0.32459 0.33434 0.33733 0.35187 0.35490 0.36189 0.36752 0.37254 0.38313 0.38941 0.39152 0.39758 0.41133 0.41413 0.41844 0.42293 0.43136 0.43834 0.44231 0.46341 0.47539 0.48034 0.48940 0.50790 0.51585 0.52609 0.54137 0.54601 0.55535 0.57340 0.59960 0.61248 0.62218 0.62757 0.64848 0.66820 0.69586 0.70303 0.70843 0.75873 0.76110 0.77395 0.79249 0.82955 0.84425 0.87359 0.88162 0.91059 0.92392 0.93173 0.95494 0.96680 0.97855 0.98205 0.99624 1.00767 1.01489 1.04055 1.05262 1.06454 1.09547 1.09819 1.11861 1.12247 1.15581 1.15864 1.17327 1.18712 1.20714 1.21991 1.25381 1.30519 1.33575 1.38107 1.41258 1.46110 1.47250 1.53210 1.74455 22.31243 22.43132 22.52561 22.56579 22.57639 22.59467 22.61204 22.64683 22.66221 22.67638 22.70242 22.70651 22.78831 31.47385 31.51187 41.57969 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 O N N 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 -0.281793 -0.401957 -0.538601 -0.067341 -0.447674 -0.589721 -0.546744 0.248683 0.271760 -0.401096 -0.374719 0.216814 -0.250595 -0.245586 -0.249011 -0.672342 0.266621 0.251458 0.212787 0.233691 0.232686 0.230351 0.229460 0.312142 0.234221 0.233800 0.211872 0.228609 0.228465 0.245054 0.230216 0.199089 0.266105 0.283298 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 O N N C C C C C C C C C C C C C -0.281793 -0.089815 0.010802 0.199279 0.016571 -0.123344 -0.086933 0.248683 0.271760 -0.166875 -0.140920 0.216814 -0.038723 -0.016977 -0.020546 0.002017 0.00000 1.26802607e+00 -2.59135174e-01 -3.58811423e-01 1.81234775e+02 -2.16531697e+01 1.30173048e+02 -1.05250984e+01 -6.78692353e+00 1.40738516e+02 -14.0997 -5.8343 -0.0009 -0.0009 -0.0008 2.4383 19.4479 32.5883 43.4592 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 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 18.8451 32.4676 43.3606 57.3164 125.9711 135.8884 183.8538 231.1175 233.4963 248.6773 259.3184 271.6879 311.0346 320.4540 365.3724 401.7145 430.7163 463.3957 482.8460 503.4062 526.4554 568.6997 583.5998 652.6118 688.2982 708.6543 717.3051 721.7560 755.0589 760.8171 800.2947 833.5186 854.9697 880.7025 889.8758 928.7708 929.7686 954.8028 980.5589 988.5377 995.2497 1003.2505 1036.4463 1060.5378 1084.9474 1098.8373 1115.0662 1138.5735 1154.7677 1174.0086 1185.4086 1188.4682 1193.4627 1220.2703 1242.5296 1243.9914 1255.9755 1290.5869 1300.1024 1328.0568 1341.6956 1345.8329 1361.1154 1364.1893 1381.0362 1383.4023 1440.7872 1447.8716 1454.5729 1460.9418 1469.7038 1471.8995 1478.2692 1488.1114 1589.1472 1606.1045 1613.6162 1651.7986 2962.7598 2975.6073 2984.4737 2989.2158 2993.9974 3026.0301 3028.7153 3038.5316 3068.5328 3080.6628 3102.8284 3109.3846 3113.3685 3136.1481 3158.7425 3413.1859 3526.3122 3534.3190 3.1519 4.5517 6.2958 3.6043 3.6158 3.2412 3.5050 1.1989 2.9275 1.4433 2.6687 2.3680 2.1596 3.5256 2.5330 2.8236 2.6970 3.3012 3.0158 4.1455 3.6281 1.3707 3.2190 2.7425 2.3667 3.6179 4.1114 3.2645 1.3898 2.0236 2.6923 3.2840 1.7227 1.7737 2.2854 1.9320 2.5481 1.6322 1.7673 1.3237 1.5140 2.2432 2.4135 1.6588 2.3333 1.6544 1.8012 2.3450 1.1358 1.0645 1.4703 1.6322 2.1322 2.0363 1.5941 1.5456 1.5894 1.5104 1.4040 1.6582 1.4435 1.7996 1.3108 1.3423 4.0740 1.2936 2.3645 1.1696 1.0926 1.0589 1.2479 1.3583 1.1770 2.2270 6.4942 6.4154 6.4111 1.0872 1.0653 1.0616 1.0367 1.0837 1.0652 1.0927 1.0993 1.0864 1.1003 1.0998 1.1003 1.0868 1.0893 1.0924 1.1004 1.0451 1.0775 1.0951 0.0007 0.0028 0.0070 0.0070 0.0338 0.0353 0.0698 0.0377 0.0940 0.0526 0.1057 0.1030 0.1231 0.2133 0.1992 0.2685 0.2948 0.4177 0.4143 0.6190 0.5924 0.2612 0.6459 0.6882 0.6606 1.0705 1.2464 1.0019 0.4668 0.6901 1.0159 1.3443 0.7419 0.8106 1.0663 0.9819 1.2978 0.8767 1.0012 0.7621 0.8836 1.3303 1.5275 1.0992 1.6182 1.1770 1.3195 1.7910 0.8924 0.8644 1.2173 1.3583 1.7894 1.7865 1.4501 1.4092 1.4772 1.4822 1.3982 1.7231 1.5310 1.9205 1.4308 1.4718 4.5780 1.4586 2.8920 1.4446 1.3620 1.3316 1.5881 1.7338 1.5154 2.9056 9.6628 9.7504 9.8352 1.7478 5.5093 5.5382 5.4405 5.7051 5.6258 5.8952 5.9414 5.9098 6.1042 6.1494 6.2413 6.1908 6.2211 6.3304 6.4689 7.1737 7.8939 8.0595 0.6568 0.5797 4.6439 0.3484 0.2404 0.3598 2.1125 4.4056 4.3112 54.5363 16.2361 7.9005 32.5446 0.9395 0.7328 5.9359 8.5660 3.4714 3.7345 0.5322 1.7733 54.4496 16.2405 16.6196 16.8642 30.6108 0.4446 5.6492 34.3715 279.1998 10.0165 1.3514 1.1935 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