Gaussian 09 GINC-KIMIK2020 CBGUSER 000269385 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.19049999999976 0 1 AuxInfo=1/0/N:24,25,11,20,21,26,27,12,13,18,19,14,15,22,23,16,17,9,10,3,4,5,7,6,8,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:41OOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;;;s1s3s14;s2s4s15;s14;s15;s14;s15;s9s18;s10s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7753.inp" -scrdir="/scratch/" chk=000269385.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000269385 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 16 16 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 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 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 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 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 12 16 13 17 16 17 9 10 9 10 22 23 12 13 28 29 30 31 32 33 16 18 20 17 19 21 22 34 23 35 24 36 25 37 26 27 26 38 27 39 40 41 1.4595 1.3783 1.4649 1.3743 1.2094 1.2085 1.2198 1.2179 1.2199 1.2233 1.4783 1.4765 1.524 1.5248 1.1185 1.109 1.1049 1.1066 1.1038 1.1074 1.4835 1.4004 1.4062 1.4863 1.4001 1.4049 1.4014 1.0997 1.4024 1.1009 1.399 1.1001 1.3989 1.0965 1.4071 1.4066 1.394 1.0934 1.3949 1.0919 1.0968 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 12 13 5 5 7 6 6 8 12 12 12 13 13 28 1 1 1 11 11 30 2 2 2 11 11 32 16 16 18 17 17 19 1 1 3 2 2 4 14 14 22 15 15 23 14 14 24 15 15 25 9 9 18 10 10 19 20 20 26 21 21 27 22 22 24 23 23 25 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 17 7 22 22 8 23 23 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 18 20 20 19 21 21 3 14 14 4 15 15 22 34 34 23 35 35 24 36 36 25 37 37 18 26 26 19 27 27 26 38 38 27 39 39 24 40 40 25 41 41 118.59 118.1026 124.9439 117.5264 117.5297 124.6271 117.8829 117.4895 113.3217 108.8852 109.5767 108.9264 110.8023 104.9726 111.8668 108.0396 100.3415 111.8215 113.3938 110.7245 108.177 109.2131 100.9775 113.1836 113.4325 111.0497 121.2853 118.2883 120.4264 120.7085 118.6742 120.6093 122.2636 109.8592 127.8772 122.5066 109.5276 127.9611 118.7323 120.7806 120.487 118.6247 120.6411 120.7339 120.041 119.7756 120.1818 119.9715 119.4716 120.5565 119.3436 119.355 121.3012 119.4182 119.3097 121.272 120.2752 119.4549 120.2676 120.25 119.873 119.8768 119.2234 119.629 121.1476 119.2712 119.6815 121.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 17 17 17 13 13 5 5 7 7 6 6 8 8 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 9 9 18 18 10 10 19 19 20 20 38 38 21 21 39 39 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 16 16 13 13 13 17 17 22 22 22 22 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 11 30 31 3 14 11 32 33 4 15 18 26 18 26 19 27 19 27 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 1 3 1 3 22 34 22 34 24 36 24 36 2 4 2 4 23 35 23 35 25 37 25 37 9 26 9 26 10 27 10 27 26 38 26 38 27 39 27 39 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 41 64.3857 -59.1149 -175.0751 0.6784 -179.2934 -89.1709 34.4173 151.4856 -7.5599 173.1679 -179.8464 0.3042 0.1909 -179.6586 -178.6959 1.2953 1.5379 -178.4708 49.6627 171.0037 -62.9422 -71.7224 49.6185 175.6727 173.9807 -64.6783 61.3758 -112.4625 126.3789 -1.3165 8.8994 -112.2591 120.0454 123.8881 2.7295 -124.966 -10.0224 170.0078 170.0137 -9.9561 -179.9014 0.1781 0.0617 -179.8588 -179.9051 -0.3568 0.1307 179.679 -19.9193 160.8592 161.102 -18.1195 -179.3788 0.3959 -0.42 179.3548 179.3819 -0.3661 0.4022 -179.3459 179.9842 -0.1694 -0.0951 179.7514 -179.7752 0.2337 0.4502 -179.5408 -0.2192 179.2323 -179.7657 -0.3141 -0.1886 179.9633 179.5567 -0.2914 179.9295 0.0148 0.083 -179.8316 179.9821 -0.1082 -0.0268 179.8828 0.1131 -179.9736 -179.334 0.5793 0.0029 -179.9055 179.851 -0.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 14960 LenP2D= 46200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00401 0.00419 0.00655 0.00674 0.00767 0.00864 0.00972 0.01631 0.01634 0.01715 0.01727 0.01861 0.02025 0.02027 0.02040 0.02048 0.02053 0.02061 0.02071 0.02075 0.02082 0.02084 0.02091 0.02111 0.02119 0.02130 0.02138 0.03434 0.04847 0.05068 0.05195 0.05336 0.05540 0.05670 0.06094 0.08420 0.09714 0.10079 0.11702 0.11983 0.12091 0.13828 0.13996 0.15942 0.15964 0.15984 0.16000 0.16001 0.16002 0.16003 0.16009 0.19219 0.21449 0.21989 0.22013 0.22279 0.22971 0.23508 0.23512 0.23537 0.24530 0.24950 0.24988 0.24994 0.24999 0.25003 0.25022 0.25069 0.25088 0.25225 0.25451 0.26027 0.28407 0.29476 0.30680 0.31369 0.31763 0.32769 0.32982 0.33008 0.33160 0.33457 0.33603 0.33676 0.33694 0.33899 0.34035 0.34059 0.34083 0.34335 0.34428 0.34594 0.34896 0.35100 0.37267 0.38755 0.41100 0.41133 0.41872 0.42253 0.44529 0.44836 0.45234 0.45281 0.45717 0.45801 0.46236 0.47051 0.50103 0.51262 0.68075 0.94317 0.95423 0.95983 0.99545 1.00292 RFO step: Lambda=-1.82406254D-07. 1 2 3 0.00173698 0.00000176 0.00000000 0.00000045 0.00000010 0.00000010 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 R38 R39 R40 R41 R42 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 A64 A65 A66 A67 A68 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 2.82752 2.63908 2.81856 2.63337 2.37107 2.37326 2.43823 2.43897 2.43758 2.43711 2.81279 2.81284 2.89951 2.90321 2.08717 2.09088 2.08479 2.08318 2.08808 2.07956 2.82620 2.67227 2.68280 2.82643 2.67270 2.68230 2.66029 2.06327 2.66044 2.06351 2.66630 2.06886 2.66644 2.06894 2.66900 2.66917 2.66621 2.06763 2.66598 2.06769 2.06588 2.06585 2.02951 2.03184 2.16850 2.05606 2.05863 2.16816 2.05574 2.05928 1.95615 1.91343 1.88187 1.92267 1.90840 1.87929 1.93418 1.89626 1.81045 1.93061 1.96044 1.92775 1.92660 1.89747 1.81575 1.94025 1.95226 1.92708 2.12658 2.05963 2.09698 2.12565 2.06057 2.09696 2.15519 1.95135 2.17662 2.15638 1.95067 2.17611 2.06517 2.11656 2.10145 2.06460 2.11567 2.10292 2.09947 2.06683 2.11689 2.10001 2.06627 2.11690 2.07137 2.07356 2.13826 2.07209 2.07233 2.13877 2.09924 2.09410 2.08984 2.09892 2.09414 2.09012 2.06725 2.08495 2.13099 2.06712 2.08476 2.13131 1.54421 -0.58036 -2.63151 0.01045 -3.13644 -1.47644 0.65609 2.70973 -0.00170 -3.13674 -3.13455 0.00718 0.00808 -3.13338 3.13993 -0.00208 -0.00165 3.13953 1.07119 -3.10769 -0.94485 -1.06954 1.03476 -3.08559 -3.11080 -1.00650 1.15634 -3.06864 1.10739 -1.05577 -0.93315 -3.04031 1.07972 1.12884 -0.97831 -3.14147 -0.00454 3.13169 3.13627 -0.01069 3.14062 -0.00518 -0.00016 3.13722 -3.14062 0.00103 0.00020 -3.14133 -0.02008 3.12815 3.12235 -0.01261 -3.14050 0.00206 0.00024 -3.14038 -3.14145 -0.00074 0.00096 -3.14151 -3.14150 -0.00005 0.00427 -3.13747 3.14012 -0.00104 -0.00244 3.13958 -0.00002 3.14099 3.14151 -0.00066 -0.00140 3.14026 3.14110 -0.00043 -3.14151 0.00010 0.00023 -3.14135 -3.14055 0.00099 0.00062 -3.14103 -0.00019 3.14139 -3.14120 0.00037 0.00062 -3.14091 -3.14104 0.00062 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00003 -0.00003 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 -0.00002 -0.00001 0.00001 0.00001 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-0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00043 0.00082 0.00059 -0.00005 -0.00082 0.00127 0.00124 0.00117 -0.00131 -0.00124 0.00014 0.00019 -0.00051 -0.00046 0.00008 -0.00011 -0.00054 -0.00073 0.00070 0.00026 0.00031 0.00087 0.00042 0.00047 0.00081 0.00036 0.00041 0.00084 0.00085 0.00092 0.00044 0.00045 0.00051 0.00068 0.00068 0.00075 0.00101 0.00022 0.00068 -0.00010 -0.00033 -0.00018 0.00000 0.00015 0.00025 0.00011 -0.00006 -0.00020 -0.00028 -0.00021 0.00014 0.00022 0.00035 0.00025 -0.00009 -0.00019 -0.00028 -0.00028 0.00014 0.00014 0.00013 0.00007 -0.00002 -0.00008 -0.00021 -0.00001 -0.00011 0.00009 0.00006 -0.00005 0.00020 0.00009 -0.00009 -0.00016 -0.00009 -0.00016 -0.00013 0.00001 -0.00008 0.00006 0.00026 0.00022 0.00006 0.00002 0.00001 -0.00013 0.00012 -0.00003 0.00000 0.00004 0.00006 0.00011 -0.00007 0.00004 0.00001 -0.00003 -0.00007 0.00005 -0.00003 -0.00006 -0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00012 0.00000 -0.00009 0.00000 0.00005 -0.00001 0.00010 -0.00008 -0.00003 -0.00009 -0.00010 -0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00000 -0.00007 0.00000 -0.00005 -0.00007 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00044 0.00010 -0.00008 0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00049 -0.00012 0.00004 0.00020 0.00018 0.00022 0.00006 -0.00012 0.00018 -0.00002 -0.00014 0.00005 0.00052 -0.00010 -0.00017 -0.00016 0.00001 -0.00010 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00019 0.00019 0.00000 -0.00009 0.00007 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00000 0.00006 -0.00005 -0.00006 -0.00003 0.00009 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00003 0.00005 -0.00005 0.00000 -0.00005 0.00007 -0.00003 -0.00007 0.00007 0.00000 0.00070 0.00076 0.00066 0.00021 -0.00121 0.00063 0.00069 0.00045 -0.00107 -0.00086 -0.00010 -0.00005 -0.00067 -0.00063 0.00014 0.00005 -0.00042 -0.00052 -0.00020 -0.00033 -0.00038 -0.00004 -0.00016 -0.00021 -0.00026 -0.00038 -0.00043 0.00153 0.00142 0.00165 0.00118 0.00107 0.00130 0.00167 0.00156 0.00179 0.00159 0.00015 0.00123 -0.00021 -0.00038 -0.00020 -0.00001 0.00017 0.00035 0.00019 0.00000 -0.00016 -0.00151 -0.00130 -0.00118 -0.00097 0.00028 0.00019 -0.00006 -0.00015 -0.00011 -0.00008 0.00022 0.00024 0.00007 0.00003 -0.00011 -0.00015 -0.00023 -0.00012 -0.00014 -0.00004 0.00000 -0.00013 0.00016 0.00003 -0.00019 -0.00018 -0.00022 -0.00020 -0.00007 0.00004 -0.00003 0.00009 0.00025 0.00020 0.00015 0.00010 0.00002 -0.00010 0.00014 0.00003 0.00001 0.00006 -0.00001 0.00005 2.82745 2.63913 2.81856 2.63334 2.37100 2.37331 2.43820 2.43891 2.43754 2.43707 2.81284 2.81289 2.89950 2.90308 2.08717 2.09079 2.08479 2.08323 2.08808 2.07966 2.82612 2.67224 2.68271 2.82633 2.67265 2.68227 2.66026 2.06330 2.66044 2.06353 2.66624 2.06887 2.66637 2.06893 2.66895 2.66910 2.66618 2.06762 2.66594 2.06769 2.06586 2.06585 2.02995 2.03193 2.16842 2.05611 2.05865 2.16808 2.05577 2.05933 1.95566 1.91331 1.88191 1.92287 1.90858 1.87951 1.93424 1.89615 1.81063 1.93059 1.96030 1.92780 1.92712 1.89736 1.81558 1.94010 1.95227 1.92698 2.12658 2.05960 2.09701 2.12569 2.06055 2.09695 2.15522 1.95133 2.17662 2.15619 1.95086 2.17611 2.06508 2.11662 2.10148 2.06458 2.11570 2.10291 2.09950 2.06686 2.11682 2.10001 2.06633 2.11685 2.07131 2.07352 2.13835 2.07210 2.07226 2.13882 2.09923 2.09409 2.08987 2.09897 2.09409 2.09012 2.06720 2.08503 2.13096 2.06704 2.08482 2.13132 1.54491 -0.57960 -2.63085 0.01066 -3.13765 -1.47581 0.65679 2.71018 -0.00276 -3.13760 -3.13465 0.00713 0.00740 -3.13400 3.14007 -0.00203 -0.00207 3.13902 1.07099 -3.10802 -0.94523 -1.06958 1.03460 -3.08580 -3.11106 -1.00688 1.15591 -3.06711 1.10881 -1.05412 -0.93198 -3.03924 1.08101 1.13051 -0.97676 -3.13968 -0.00295 3.13184 3.13750 -0.01090 3.14025 -0.00538 -0.00018 3.13738 -3.14026 0.00123 0.00020 -3.14149 -0.02159 3.12685 3.12117 -0.01358 -3.14022 0.00226 0.00018 -3.14052 -3.14156 -0.00082 0.00118 -3.14127 -3.14143 -0.00002 0.00416 -3.13762 3.13989 -0.00117 -0.00258 3.13955 -0.00002 3.14086 -3.14151 -0.00063 -0.00159 3.14008 3.14088 -0.00064 -3.14158 0.00014 0.00020 -3.14126 -3.14030 0.00118 0.00077 -3.14094 -0.00017 3.14129 -3.14106 0.00040 0.00063 -3.14085 -3.14104 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000019 0.006191 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224197e-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 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 12 16 13 17 16 17 9 10 9 10 22 23 12 13 28 29 30 31 32 33 16 18 20 17 19 21 22 34 23 35 24 36 25 37 26 27 26 38 27 39 40 41 1.4963 1.3965 1.4915 1.3935 1.2547 1.2559 1.2903 1.2906 1.2899 1.2897 1.4885 1.4885 1.5344 1.5363 1.1045 1.1064 1.1032 1.1024 1.105 1.1005 1.4956 1.4141 1.4197 1.4957 1.4143 1.4194 1.4078 1.0918 1.4078 1.092 1.4109 1.0948 1.411 1.0948 1.4124 1.4125 1.4109 1.0941 1.4108 1.0942 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 12 13 5 5 7 6 6 8 12 12 12 13 13 28 1 1 1 11 11 30 2 2 2 11 11 32 16 16 18 17 17 19 1 1 3 2 2 4 14 14 22 15 15 23 14 14 24 15 15 25 9 9 18 10 10 19 20 20 26 21 21 27 22 22 24 23 23 25 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 17 7 22 22 8 23 23 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 18 20 20 19 21 21 3 14 14 4 15 15 22 34 34 23 35 35 24 36 36 25 37 37 18 26 26 19 27 27 26 38 38 27 39 39 24 40 40 25 41 41 116.2826 116.4156 124.2456 117.8033 117.951 124.2265 117.7852 117.9883 112.0792 109.6316 107.823 110.1609 109.3433 107.6756 110.8206 108.6479 103.7314 110.6158 112.3247 110.452 110.3861 108.717 104.0349 111.1682 111.8562 110.4135 121.8439 118.0079 120.1483 121.7911 118.0617 120.1472 123.4835 111.8043 124.7114 123.5514 111.7653 124.6821 118.3258 121.2697 120.404 118.2927 121.2189 120.4884 120.2906 118.4208 121.2886 120.3217 118.3888 121.2895 118.6807 118.8061 122.5132 118.7221 118.7357 122.5422 120.2777 119.983 119.7393 120.259 119.9856 119.7553 118.4444 119.459 122.0966 118.4371 119.4477 122.1152 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 17 17 17 13 13 5 5 7 7 6 6 8 8 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 18 18 20 20 16 16 20 20 16 16 18 18 19 19 21 21 17 17 21 21 17 17 19 19 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 9 9 18 18 10 10 19 19 20 20 38 38 21 21 39 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 16 16 13 13 13 17 17 22 22 22 22 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 11 30 31 3 14 11 32 33 4 15 18 26 18 26 19 27 19 27 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 1 3 1 3 22 34 22 34 24 36 24 36 2 4 2 4 23 35 23 35 25 37 25 37 9 26 9 26 10 27 10 27 26 38 26 38 27 39 27 39 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 88.4767 -33.2523 -150.7746 0.5985 -179.7046 -84.5937 37.5914 155.256 -0.0973 -179.7221 -179.5967 0.4113 0.4628 -179.5292 179.9046 -0.119 -0.0945 179.8819 61.3749 -178.0576 -54.1362 -61.28 59.2874 -176.7911 -178.2357 -57.6682 66.2532 -175.82 63.4488 -60.4911 -53.4657 -174.1969 61.8632 64.6779 -56.0533 -179.9932 -0.26 179.4325 179.6948 -0.6127 179.9444 -0.2968 -0.0094 179.7493 -179.9441 0.0592 0.0115 -179.9852 -1.1504 179.2298 178.8972 -0.7226 -179.9374 0.1182 0.014 -179.9304 -179.9918 -0.0422 0.055 -179.9954 -179.9946 -0.0029 0.2445 -179.7638 179.9157 -0.0598 -0.1396 179.8849 -0.0011 179.9657 -180.0045 -0.0377 -0.0803 179.9235 179.9716 -0.0247 -179.9953 0.0055 0.013 -179.9861 -179.9402 0.0565 0.0353 -179.968 -0.0108 179.9883 -179.9777 0.0214 0.0356 -179.961 -179.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.290647 11.011583 1.289664 11.272778 0.000000 2.495011 2.486219 3.388490 3.312305 8.447543 8.448276 6.833324 6.848625 7.202862 7.204970 0.000000 1.496260 3.856435 2.767116 4.483008 7.784660 9.928182 6.169418 8.228294 6.521510 8.669338 1.534352 0.000000 3.010644 1.491516 4.482152 2.766320 8.078512 7.777630 6.302618 6.163898 6.848482 6.514311 1.536310 2.546882 0.000000 2.395540 5.974473 2.438879 7.608233 4.803927 11.006791 4.183679 8.858493 3.782464 9.753995 4.524346 3.780176 4.925740 0.000000 6.668928 2.392629 7.491160 2.439669 11.237803 4.803949 9.586190 4.185434 10.121766 3.782843 4.491650 5.962247 3.774329 8.299009 0.000000 1.396543 5.101387 1.254714 6.497993 6.161916 10.465830 5.160079 8.451183 5.034939 9.203655 3.256529 2.457574 3.998205 1.495560 7.371891 0.000000 5.385111 1.393518 6.432880 1.255875 10.297096 6.162035 8.527940 5.161843 9.116313 5.035217 3.208953 4.596951 2.452719 7.231646 1.495684 6.232202 0.000000 2.762031 6.131778 3.704523 7.764164 3.646537 11.249308 2.770358 9.082884 2.491708 9.988566 5.010858 4.257365 5.025328 1.414103 8.502619 2.543233 7.406040 0.000000 6.946872 2.759161 7.577016 3.705254 10.972886 3.647210 9.531198 2.771930 9.945792 2.492331 4.996694 6.485716 4.249565 8.219568 1.414334 7.459304 2.542890 8.435505 0.000000 3.700027 7.021928 2.885297 8.762116 5.015629 11.531942 5.020520 9.345158 4.283568 10.326468 5.605527 4.952072 6.122575 1.419677 9.251794 2.499254 8.300082 2.455958 9.032040 0.000000 7.856811 3.697064 8.674611 2.886444 12.579424 5.014338 10.851857 5.021095 11.448500 4.282989 5.565473 6.995265 4.947422 9.617785 1.419410 8.615001 2.499839 9.827569 2.455913 10.590768 0.000000 4.169455 7.285709 4.860760 9.031879 2.381571 11.985887 2.383119 9.760267 1.488464 10.760598 6.371030 5.665050 6.280703 2.422937 9.612662 3.813375 8.601049 1.407765 9.418445 2.795107 10.968312 0.000000 8.322866 4.166611 8.824577 4.861371 12.115260 2.381691 10.761633 2.383398 11.145961 1.488489 6.359746 7.864257 5.657317 9.487361 2.422785 8.766761 3.813052 9.718246 1.407844 10.214787 2.794506 10.636432 0.000000 4.850459 8.050869 4.295585 9.902001 4.182630 12.255428 4.808106 10.009984 3.784871 11.078906 6.855396 6.211191 7.189965 2.454977 10.282168 3.804559 9.382264 2.841560 9.958640 1.410947 11.657057 2.425638 11.094505 0.000000 9.097549 4.847697 9.781939 4.296811 13.577309 4.180917 11.941065 4.808212 12.497084 3.784192 6.823354 8.295836 6.205986 10.716231 2.455189 9.767181 3.805262 10.942894 2.842085 11.608132 1.411018 12.022251 2.425519 12.631156 0.000000 5.052897 8.180176 5.127451 10.035915 2.772524 12.481035 3.652830 10.215681 2.497251 11.293730 7.197640 6.524665 7.271283 2.838385 10.458955 4.333063 9.529950 2.472647 10.147822 2.447203 11.843031 1.412373 11.302111 1.410899 12.835635 0.000000 9.317126 5.050097 9.861659 5.128477 13.375001 2.770893 11.912325 3.652413 12.370897 2.496445 7.177690 8.692065 6.518061 10.670185 2.838526 9.847776 4.333354 10.906399 2.473142 11.449343 2.446929 11.883556 1.412466 12.385286 1.410776 12.599689 0.000000 2.753208 2.690822 2.920708 3.957599 8.443099 8.039146 7.066755 6.346187 7.257243 6.805439 1.104485 2.170908 2.179400 4.277882 4.594339 3.037510 3.569223 4.982823 4.832032 5.149370 5.753932 6.277049 6.126757 6.421595 6.881311 6.921374 7.054557 0.000000 3.434192 2.768364 4.107967 2.802295 9.518709 8.496757 7.845270 7.138704 8.262924 7.312152 1.106446 2.148883 2.170378 5.534298 4.267539 4.178781 2.992810 6.064728 5.009605 6.572049 5.121481 7.441360 6.310137 7.866700 6.412120 8.260668 6.938118 1.784996 0.000000 2.124038 4.662922 2.413162 5.131787 8.353989 10.498960 6.905696 8.838810 7.127787 9.266523 2.182514 1.103225 3.504673 4.009219 6.606789 2.561155 5.302122 4.750154 7.136658 4.975940 7.570778 6.129864 8.470491 6.317782 8.845957 6.822936 9.260390 2.512574 2.475181 0.000000 2.058417 4.197619 3.742109 4.413155 7.943467 10.464716 6.125258 8.844788 6.660075 9.210612 2.203284 1.102374 2.787366 4.418326 6.224151 3.271394 4.763822 4.620644 6.908329 5.692103 7.150374 6.001588 8.301897 6.863034 8.513186 7.008233 9.037265 3.105183 2.556646 1.811697 0.000000 3.450011 2.122094 5.220386 2.459623 8.396065 8.343345 6.426947 6.890566 7.146110 7.116419 2.192535 2.843249 1.104966 5.564968 4.017919 4.654658 2.581528 5.492170 4.746091 6.859868 4.990672 6.744474 6.124420 7.895785 6.327074 7.858500 6.823681 3.102621 2.499708 3.836808 2.638729 0.000000 2.701701 2.057113 4.323019 3.765890 7.058336 7.931976 5.342964 6.108838 5.855345 6.647478 2.197732 2.828137 1.100454 4.247280 4.422465 3.611776 3.282369 4.174700 4.614353 5.455449 5.700206 5.341763 5.994102 6.393366 6.867406 6.357623 7.005925 2.555916 3.100510 3.845518 3.131979 1.811130 0.000000 2.430933 5.621903 4.042851 7.090989 3.979707 11.046106 2.437224 8.955110 2.699371 9.771211 4.600885 3.834755 4.419284 2.189666 7.998674 2.790365 6.826683 1.091835 8.056639 3.453429 9.276051 2.174784 9.379864 3.933262 10.442584 3.455997 10.502177 4.796380 5.625091 4.512425 3.985029 4.714512 3.580158 0.000000 6.284052 2.427671 6.868554 4.042419 10.014090 3.982472 8.685152 2.441062 9.020794 2.701860 4.596349 6.023751 3.825040 7.338812 2.189446 6.696251 2.788761 7.546757 1.091963 8.099024 3.453141 8.468140 2.175859 8.967279 3.933934 9.147661 3.457095 4.307400 4.838185 6.704760 6.537946 4.500675 3.971440 7.240681 0.000000 4.036692 7.193791 2.538800 8.870612 6.091683 11.520816 6.086391 9.393333 5.378084 10.343670 5.637577 5.053187 6.376367 2.166457 9.314608 2.667118 8.410944 3.435794 9.092801 1.094795 10.617599 3.889636 10.235997 2.189480 11.604232 3.446833 11.442107 5.046044 6.505160 4.870591 5.909349 7.181002 5.851159 4.344868 8.194581 0.000000 7.910976 4.033686 8.832484 2.539432 12.896060 6.090372 11.053958 6.087072 11.720626 5.377546 5.586740 6.909583 5.049827 9.858761 2.165896 8.772677 2.667507 10.055769 3.435601 10.904491 1.094834 11.258685 3.889068 12.021859 2.189587 12.197070 3.446652 5.943172 4.989501 7.450777 6.929617 4.893682 5.922806 9.434787 4.344191 10.933632 0.000000 5.825360 8.920190 4.954660 10.809947 4.842147 12.789052 5.778463 10.549184 4.666623 11.655463 7.726242 7.122527 8.133583 3.445816 11.084026 4.673618 10.250240 3.935696 10.687682 2.175063 12.460942 3.420860 11.763369 1.094141 13.383558 2.172400 13.073277 7.198834 8.707120 7.131979 7.829124 8.888978 7.361353 5.027403 9.680644 2.526347 12.864288 0.000000 10.015626 5.822539 10.709519 4.955718 14.602213 4.840200 12.913904 5.778424 13.508688 4.665940 7.690405 9.131407 7.117830 11.717878 3.445940 10.722513 4.674326 11.946520 3.936251 12.629133 2.175182 13.049730 3.420922 13.677218 1.094173 13.885607 2.172488 7.802156 7.180002 9.645083 9.287360 7.144093 7.835594 11.414983 5.028106 12.607486 2.526513 14.435548 0.000000 6.111961 9.113295 6.204989 11.011604 2.423749 13.164447 3.970977 10.887906 2.690409 12.008927 8.250497 7.593349 8.245914 3.931136 11.361373 5.426110 10.475345 3.449844 10.988609 3.450570 12.755429 2.169937 12.099841 2.196561 13.712671 1.093217 13.421910 7.973333 9.322965 7.908897 8.039737 8.811770 7.289917 4.339137 9.966126 4.371013 13.139587 2.534643 14.772183 0.000000 10.353553 6.109072 10.821745 6.206072 14.242706 2.420860 12.846695 3.969369 13.278396 2.688836 8.233490 9.754174 7.586466 11.622440 3.931249 10.835235 5.426374 11.866573 3.450129 12.346081 3.450475 12.799272 2.169886 13.246828 2.196629 13.471350 1.093200 8.058900 7.996106 10.303563 10.121524 7.907816 8.035747 11.493384 4.340156 12.318908 4.371105 13.895106 2.535095 14.263829 0.000000 0.2758070 0.0608775 0.0565392 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= 284 284 284 284 284 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 95004 LenC2= 13028 LenP2D= 39807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1364.99091688509 -1363.69585014081 1.295066744279 -1359.10689521206 4.588954928755 -1365.03401102716 -5.927115815104 -1365.59771268219 -0.563701655034 -1365.63121810255 -0.033505420360 -1365.65181921566 -0.020601113102 -1365.66561561729 -0.013796401631 -1365.66820568569 -0.002590068399 -1365.66840229882 -0.000196613133 -1365.66848070011 -0.000078401295 -1365.66851793516 -0.000037235047 -1365.66855244403 -0.000034508874 -1365.66857013792 -0.000017693886 -1365.66851200950 0.000058128419 -1365.66851624782 -0.000004238322 -1365.66851487568 0.000001372146 -1365.66851747136 -0.000002595685 -1365.66851857933 -0.000001107967 -1365.66851867846 -0.000000099129 -1365.66851868418 -0.000000005725 -1365.66851868436 -0.000000000176 -1365.66851868435 0.000000000007 -1365.66851868 23 1.361454166513e+03 -8.059535345520e+03 2.900544956091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01064072e+00 1.65043548e+00 -5.33852726e-01 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 8 8 8 8 8 8 8 8 7 7 6 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 -0.006820948 -0.007789628 0.016380070 -0.017602211 -0.009599596 0.000166125 0.014445131 0.026720595 -0.062930522 0.054400148 0.043677725 0.009359004 -0.091153730 -0.030134418 0.012076190 -0.071907243 0.034655990 -0.055581786 0.074521235 -0.015356869 0.059583581 0.014361891 -0.086015229 0.021455870 0.013844371 0.036479099 -0.057490899 0.045077792 0.044142535 0.026094145 0.013307166 0.004454272 -0.013369801 0.008716480 -0.006105751 0.002929532 -0.004770198 -0.000771326 0.011655350 0.000931537 0.002544867 -0.006287488 0.005668604 0.003163595 0.002424284 -0.016711519 -0.023922920 0.047266138 -0.044197875 -0.029256742 -0.009615604 0.005617468 -0.006351672 0.014684328 -0.005126914 -0.015437297 -0.001023875 0.003876801 0.005296030 -0.012759430 0.007219593 0.008328717 0.002932176 0.002711734 0.007470611 -0.011897177 0.009783970 0.009636874 0.005329314 -0.006739593 0.004206084 -0.009510371 0.000658648 0.010869698 -0.000676995 -0.011852080 -0.008005643 0.008508993 -0.014095536 -0.002017037 -0.009459776 0.002047686 -0.002927474 0.009156927 -0.000785582 -0.002836711 0.002238458 0.003200057 0.001573060 0.000404694 0.005795334 0.003102805 -0.004002292 0.000292535 -0.001227880 -0.000102180 0.007739526 -0.000126600 0.000168915 -0.004424133 0.000802518 -0.003287681 -0.001132578 0.006327879 -0.001258386 0.000275675 -0.003966640 0.005136065 0.000166962 -0.001683390 0.000047904 -0.000268343 0.000063354 0.000059355 -0.000630623 0.001420535 -0.000387172 0.002199631 0.000233168 0.000511233 0.001359132 -0.001637190 0.001072782 0.091153730 0.023094196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1365.70900360281 -1365.70939907063 -0.000395467813 -1365.70939920485 -0.000000134226 -1365.70939838538 0.000000819469 -1365.70929892212 0.000099463267 -1365.70926877613 0.000030145983 -1365.70930310542 -0.000034329285 -1365.70930232452 0.000000780894 -1365.70930336175 -0.000001037226 -1365.70930340175 -0.000000039997 -1365.70930340344 -0.000000001693 -1365.70930340370 -0.000000000258 -1365.70930340386 -0.000000000164 -1365.70930340391 -0.000000000051 -1365.70930340 14 1.359661015897e+03 -7.581289506139e+03 2.662446462535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 939524096 MDV= 939341219 LenX= 939341219 LenY= 939251974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831166 -18.828611 -18.813450 -18.813441 -18.811719 -18.811589 -18.785355 -18.782774 -14.224097 -14.222293 -10.056333 -10.053725 -9.993777 -9.991861 -9.980923 -9.975089 -9.965651 -9.963459 -9.958562 -9.957798 -9.956783 -9.955502 -9.954321 -9.952523 -9.952181 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5.357741 5.354558 5.295757 5.337700 57.410186 57.409614 57.409400 57.409017 57.409137 57.407550 57.407640 57.396270 57.402405 57.402262 57.380333 57.391394 57.392902 57.397233 57.397388 57.382575 57.382586 80.066895 80.066905 105.851755 105.851756 105.848604 105.848328 105.839859 105.840108 105.838471 105.838466 1.359661015897D+03 PT13426.900S 2018-02-28T12:27:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O O N N C 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 -0.283153 -0.275107 -0.216175 -0.206757 -0.181957 -0.171139 -0.181102 -0.187216 0.032359 0.028430 -0.421869 -0.336153 -0.284150 0.248605 0.285678 0.211531 0.178750 -0.466091 -0.430348 -0.314282 -0.372923 0.350761 0.357440 -0.198438 -0.176118 -0.369333 -0.365622 0.274836 0.238680 0.236268 0.233796 0.244192 0.237873 0.317770 0.312303 0.289758 0.276271 0.260456 0.248702 0.286441 0.287033 0.00000 -18.81159 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-0.000022077 0.000000971 -0.000009406 -0.000022447 0.000018493 -0.000008871 -0.000007258 -0.000010006 0.000001404 0.000018215 0.000006789 0.000004565 -0.000001213 -0.000011550 -0.000031027 -0.000009769 0.000025801 0.000000929 0.000014579 0.000011527 -0.000004282 -0.000010867 -0.000001320 -0.000007298 -0.000003517 0.000000590 0.000001726 0.000007199 -0.000008331 -0.000001877 0.000004054 0.000002415 0.000002353 -0.000002791 -0.000000062 0.000001086 0.000002802 -0.000003910 0.000005402 0.000003604 -0.000002110 360.19049999999976 AuxInfo=1/0/N:24,25,11,20,21,26,27,12,13,18,19,14,15,22,23,16,17,9,10,3,4,5,7,6,8,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:41OOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;;;s1s3s14;s2s4s15;s14;s15;s14;s15;s9s18;s10s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000269385 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H14N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.19049999999976 0 1 AuxInfo=1/0/N:24,25,11,20,21,26,27,12,13,18,19,14,15,22,23,16,17,9,10,3,4,5,7,6,8,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:41OOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;;;s1s3s14;s2s4s15;s14;s15;s14;s15;s9s18;s10s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8916.inp" -scrdir="/scratch/" chk=000269385-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269385 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 16 16 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 0 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 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 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| 0.000185 0.000053 0.084508 0.026911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2193.4727050354 298 704 298 97 97 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 41 41 41 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 0 0 0 0 0 360.19049999999976 AuxInfo=1/0/N:24,25,11,20,21,26,27,12,13,18,19,14,15,22,23,16,17,9,10,3,4,5,7,6,8,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:41OOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;;;s1s3s14;s2s4s15;s14;s15;s14;s15;s9s18;s10s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.340341 0.000000 2.336253 5.413321 0.000000 5.502104 2.335295 6.691219 0.000000 6.321344 9.003547 7.240170 10.745596 0.000000 10.213860 6.319932 10.480692 7.241010 13.299273 0.000000 4.843358 7.342143 6.390109 8.835941 2.280747 12.230059 0.000000 8.294134 4.844480 8.550046 6.392871 11.089483 2.280670 10.125983 0.000000 5.074415 7.842413 6.177965 9.516139 1.290258 12.480321 1.289912 10.290234 0.000000 8.929212 5.073086 9.257970 6.179154 12.131281 1.290647 11.011583 1.289665 11.272778 0.000000 2.495011 2.486220 3.388490 3.312305 8.447543 8.448277 6.833324 6.848625 7.202861 7.204970 0.000000 1.496260 3.856435 2.767116 4.483008 7.784659 9.928182 6.169417 8.228293 6.521510 8.669338 1.534352 0.000000 3.010644 1.491516 4.482152 2.766320 8.078512 7.777630 6.302617 6.163898 6.848482 6.514312 1.536311 2.546881 0.000000 2.395540 5.974472 2.438879 7.608233 4.803927 11.006791 4.183678 8.858492 3.782464 9.753994 4.524345 3.780176 4.925740 0.000000 6.668928 2.392629 7.491159 2.439669 11.237803 4.803949 9.586189 4.185433 10.121765 3.782842 4.491650 5.962246 3.774329 8.299008 0.000000 1.396543 5.101387 1.254714 6.497993 6.161916 10.465831 5.160078 8.451183 5.034939 9.203656 3.256529 2.457573 3.998205 1.495560 7.371891 0.000000 5.385112 1.393518 6.432881 1.255874 10.297096 6.162035 8.527940 5.161843 9.116313 5.035217 3.208954 4.596951 2.452720 7.231646 1.495684 6.232202 0.000000 2.762031 6.131778 3.704522 7.764163 3.646537 11.249308 2.770357 9.082883 2.491708 9.988566 5.010858 4.257364 5.025327 1.414103 8.502619 2.543233 7.406040 0.000000 6.946873 2.759161 7.577017 3.705255 10.972887 3.647209 9.531198 2.771930 9.945793 2.492331 4.996695 6.485716 4.249566 8.219568 1.414333 7.459305 2.542891 8.435505 0.000000 3.700027 7.021928 2.885297 8.762116 5.015629 11.531942 5.020520 9.345157 4.283568 10.326468 5.605527 4.952072 6.122575 1.419677 9.251793 2.499254 8.300082 2.455958 9.032041 0.000000 7.856810 3.697064 8.674611 2.886444 12.579424 5.014338 10.851856 5.021095 11.448499 4.282989 5.565473 6.995264 4.947422 9.617785 1.419410 8.615001 2.499838 9.827568 2.455913 10.590768 0.000000 4.169455 7.285709 4.860760 9.031879 2.381571 11.985886 2.383118 9.760266 1.488463 10.760597 6.371030 5.665050 6.280703 2.422937 9.612661 3.813375 8.601049 1.407765 9.418445 2.795107 10.968311 0.000000 8.322866 4.166611 8.824577 4.861372 12.115260 2.381691 10.761632 2.383397 11.145961 1.488488 6.359746 7.864257 5.657317 9.487361 2.422786 8.766761 3.813053 9.718246 1.407843 10.214787 2.794507 10.636432 0.000000 4.850459 8.050869 4.295585 9.902001 4.182630 12.255428 4.808107 10.009983 3.784871 11.078906 6.855396 6.211191 7.189966 2.454978 10.282168 3.804559 9.382265 2.841561 9.958641 1.410948 11.657057 2.425638 11.094505 0.000000 9.097549 4.847698 9.781939 4.296811 13.577310 4.180916 11.941064 4.808212 12.497084 3.784192 6.823354 8.295836 6.205987 10.716231 2.455190 9.767182 3.805262 10.942894 2.842085 11.608132 1.411019 12.022251 2.425520 12.631156 0.000000 5.052897 8.180176 5.127451 10.035915 2.772524 12.481035 3.652830 10.215680 2.497252 11.293730 7.197640 6.524665 7.271283 2.838386 10.458954 4.333063 9.529950 2.472647 10.147822 2.447203 11.843030 1.412373 11.302110 1.410899 12.835635 0.000000 9.317127 5.050097 9.861659 5.128478 13.375001 2.770892 11.912324 3.652413 12.370897 2.496444 7.177691 8.692065 6.518062 10.670185 2.838527 9.847777 4.333355 10.906399 2.473142 11.449344 2.446930 11.883556 1.412467 12.385287 1.410776 12.599689 0.000000 2.753207 2.690821 2.920709 3.957599 8.443099 8.039146 7.066755 6.346186 7.257243 6.805439 1.104485 2.170908 2.179400 4.277882 4.594338 3.037511 3.569223 4.982823 4.832032 5.149370 5.753932 6.277049 6.126756 6.421596 6.881311 6.921374 7.054557 0.000000 3.434192 2.768364 4.107967 2.802295 9.518709 8.496756 7.845269 7.138703 8.262924 7.312152 1.106446 2.148884 2.170378 5.534297 4.267539 4.178781 2.992810 6.064728 5.009605 6.572049 5.121480 7.441360 6.310137 7.866701 6.412120 8.260668 6.938118 1.784996 0.000000 2.124038 4.662922 2.413162 5.131787 8.353989 10.498960 6.905696 8.838809 7.127787 9.266523 2.182513 1.103225 3.504673 4.009219 6.606789 2.561155 5.302122 4.750154 7.136659 4.975940 7.570778 6.129864 8.470491 6.317783 8.845957 6.822937 9.260391 2.512574 2.475182 0.000000 2.058417 4.197619 3.742110 4.413154 7.943467 10.464716 6.125257 8.844787 6.660074 9.210612 2.203285 1.102374 2.787366 4.418326 6.224151 3.271394 4.763822 4.620644 6.908329 5.692103 7.150374 6.001588 8.301897 6.863035 8.513186 7.008233 9.037265 3.105184 2.556647 1.811697 0.000000 3.450011 2.122094 5.220386 2.459622 8.396066 8.343344 6.426947 6.890565 7.146110 7.116418 2.192536 2.843249 1.104966 5.564968 4.017918 4.654659 2.581527 5.492170 4.746091 6.859869 4.990671 6.744474 6.124420 7.895786 6.327074 7.858500 6.823681 3.102621 2.499708 3.836808 2.638729 0.000000 2.701701 2.057113 4.323019 3.765890 7.058336 7.931976 5.342964 6.108838 5.855344 6.647478 2.197732 2.828137 1.100454 4.247280 4.422465 3.611776 3.282369 4.174700 4.614354 5.455449 5.700206 5.341763 5.994102 6.393366 6.867406 6.357623 7.005925 2.555915 3.100510 3.845518 3.131979 1.811130 0.000000 2.430933 5.621903 4.042851 7.090988 3.979707 11.046106 2.437224 8.955109 2.699371 9.771211 4.600885 3.834755 4.419283 2.189666 7.998673 2.790365 6.826683 1.091835 8.056639 3.453428 9.276050 2.174784 9.379864 3.933263 10.442584 3.455997 10.502177 4.796380 5.625091 4.512424 3.985029 4.714512 3.580158 0.000000 6.284051 2.427671 6.868554 4.042419 10.014090 3.982472 8.685151 2.441062 9.020793 2.701861 4.596349 6.023751 3.825040 7.338812 2.189445 6.696251 2.788761 7.546757 1.091963 8.099024 3.453141 8.468139 2.175859 8.967279 3.933934 9.147660 3.457095 4.307399 4.838185 6.704759 6.537946 4.500674 3.971440 7.240680 0.000000 4.036692 7.193791 2.538800 8.870613 6.091683 11.520816 6.086391 9.393333 5.378085 10.343671 5.637577 5.053187 6.376367 2.166457 9.314608 2.667118 8.410945 3.435794 9.092802 1.094795 10.617599 3.889636 10.235997 2.189480 11.604233 3.446833 11.442108 5.046044 6.505160 4.870592 5.909350 7.181002 5.851159 4.344868 8.194582 0.000000 7.910976 4.033686 8.832484 2.539432 12.896060 6.090371 11.053957 6.087072 11.720625 5.377545 5.586740 6.909583 5.049827 9.858761 2.165896 8.772677 2.667507 10.055769 3.435601 10.904491 1.094834 11.258684 3.889068 12.021859 2.189587 12.197070 3.446652 5.943172 4.989501 7.450778 6.929617 4.893682 5.922806 9.434787 4.344191 10.933632 0.000000 5.825359 8.920190 4.954659 10.809946 4.842146 12.789052 5.778462 10.549183 4.666622 11.655462 7.726242 7.122527 8.133582 3.445816 11.084026 4.673618 10.250240 3.935696 10.687682 2.175063 12.460942 3.420860 11.763368 1.094140 13.383558 2.172399 13.073277 7.198834 8.707120 7.131979 7.829124 8.888978 7.361352 5.027402 9.680643 2.526347 12.864288 0.000000 10.015627 5.822540 10.709519 4.955719 14.602214 4.840200 12.913904 5.778424 13.508688 4.665939 7.690406 9.131407 7.117831 11.717878 3.445941 10.722513 4.674326 11.946520 3.936251 12.629133 2.175183 13.049730 3.420922 13.677218 1.094173 13.885607 2.172488 7.802156 7.180002 9.645083 9.287360 7.144093 7.835594 11.414983 5.028107 12.607487 2.526513 14.435548 0.000000 6.111960 9.113294 6.204988 11.011603 2.423748 13.164447 3.970976 10.887905 2.690409 12.008927 8.250497 7.593348 8.245914 3.931136 11.361372 5.426110 10.475345 3.449844 10.988609 3.450570 12.755428 2.169937 12.099840 2.196561 13.712671 1.093217 13.421910 7.973332 9.322964 7.908897 8.039737 8.811770 7.289917 4.339136 9.966126 4.371013 13.139587 2.534643 14.772183 0.000000 10.353553 6.109071 10.821745 6.206072 14.242706 2.420860 12.846695 3.969369 13.278396 2.688836 8.233490 9.754174 7.586466 11.622440 3.931249 10.835235 5.426374 11.866573 3.450129 12.346081 3.450475 12.799272 2.169886 13.246828 2.196628 13.471350 1.093199 8.058899 7.996106 10.303563 10.121524 7.907815 8.035747 11.493384 4.340156 12.318908 4.371104 13.895105 2.535094 14.263829 0.000000 C17H14N2O8 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 0 0 0 0 0 360.19049999999976 AuxInfo=1/0/N:24,25,11,20,21,26,27,12,13,18,19,14,15,22,23,16,17,9,10,3,4,5,7,6,8,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:41OOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;;;s1s3s14;s2s4s15;s14;s15;s14;s15;s9s18;s10s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2758070 0.0608775 0.0565392 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= 18145 NPrTT= 95004 LenC2= 13028 LenP2D= 39807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1364.98373129747 -1364.93579398060 0.047937316870 -1360.37463533560 4.561158644995 -1365.09429344358 -4.719658107974 -1365.54492069460 -0.450627251024 -1364.73667596928 0.808244725323 -1365.59364949445 -0.856973525176 -1365.68921045294 -0.095560958487 -1365.69935502232 -0.010144569382 -1365.70687952069 -0.007524498368 -1365.70899839710 -0.002118876406 -1365.70920224327 -0.000203846176 -1365.70921264427 -0.000010400992 -1365.70932284246 -0.000110198199 -1365.70932206800 0.000000774467 -1365.70931827149 0.000003796504 -1365.70932334095 -0.000005069451 -1365.70932695349 -0.000003612546 -1365.70932739356 -0.000000440069 -1365.70932739808 -0.000000004518 -1365.70932739819 -0.000000000110 -1365.70932739822 -0.000000000033 -1365.70932739830 -0.000000000074 -1365.70932740 23 1.359660962617e+03 -7.581289357828e+03 2.662446362777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.37D+02 1.22D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.32D+03 1.04D+01. 123 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 2.18D+00 1.42D-01. 123 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 2.14D-03 3.87D-03. 110 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.14D-07 6.48D-05. 26 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.50D-11 7.95D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 8.07D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 631 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.239 -36.540 231.963 -1.670 -17.745 189.741 545.392 -118.412 491.761 7.690 -66.265 407.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4595.300S 2018-02-28T12:47:18.000+01:00 -18.83117 -18.82862 -18.81345 -18.81344 -18.81172 -18.81159 -18.78536 -18.78277 -14.22410 -14.22229 -10.05633 -10.05373 -9.99379 -9.99185 -9.98092 -9.97509 -9.96566 -9.96346 -9.95857 -9.95781 -9.95677 -9.95550 -9.95432 -9.95252 -9.95218 -9.95056 -9.92760 -1.12310 -1.12128 -1.03224 -1.03027 -0.96799 -0.96613 -0.95563 -0.95289 -0.83764 -0.83566 -0.76579 -0.76185 -0.75100 -0.73638 -0.72789 -0.67574 -0.66075 -0.65883 -0.63150 -0.60955 -0.59213 -0.56960 -0.55987 -0.52729 -0.52369 -0.51448 -0.50737 -0.48175 -0.47993 -0.47892 -0.47794 -0.47211 -0.47026 -0.46612 -0.46351 -0.45308 -0.44250 -0.43728 -0.43216 -0.42784 -0.42491 -0.42164 -0.41692 -0.41297 -0.40240 -0.38461 -0.37707 -0.36805 -0.36458 -0.36038 -0.35912 -0.35476 -0.35253 -0.33920 -0.32495 -0.31549 -0.28566 -0.28292 -0.28130 -0.27795 -0.27585 -0.27382 -0.27242 -0.27005 -0.26972 -0.26821 -0.25580 -0.25316 -0.25080 -0.24895 -0.15161 -0.14982 -0.11706 -0.11459 -0.06903 -0.06716 -0.02333 -0.02121 0.01749 0.02955 0.04500 0.04614 0.07204 0.07462 0.07751 0.09081 0.09655 0.10011 0.10163 0.10834 0.11084 0.11413 0.12172 0.12457 0.12874 0.13293 0.13580 0.13844 0.14419 0.14729 0.15797 0.16114 0.16998 0.17371 0.18923 0.19917 0.20177 0.20332 0.20514 0.21020 0.21644 0.22030 0.22170 0.22793 0.23041 0.23811 0.24584 0.24951 0.26407 0.26507 0.27001 0.27921 0.28265 0.28911 0.29100 0.29547 0.29655 0.29974 0.29984 0.30444 0.31900 0.32399 0.32812 0.33195 0.33558 0.34239 0.34484 0.34843 0.35202 0.35307 0.35786 0.36115 0.36569 0.36952 0.37274 0.37783 0.38850 0.38995 0.39681 0.40135 0.41439 0.42427 0.43043 0.44869 0.45122 0.45455 0.46351 0.46531 0.48328 0.48771 0.49018 0.49332 0.50546 0.51212 0.52841 0.53044 0.53191 0.54936 0.55091 0.55681 0.58019 0.58218 0.58531 0.59357 0.61006 0.61875 0.62127 0.65186 0.65490 0.65608 0.66008 0.66231 0.66440 0.67277 0.69187 0.70550 0.71599 0.73069 0.73326 0.73853 0.74209 0.77556 0.78036 0.79236 0.80287 0.81104 0.82269 0.83701 0.84769 0.85083 0.86382 0.87543 0.89748 0.90067 0.91685 0.92118 0.93070 0.93395 0.94677 0.95577 0.96315 0.96923 1.00478 1.01469 1.04436 1.04969 1.06870 1.08038 1.09301 1.10741 1.12091 1.14265 1.14662 1.16871 1.20328 1.23267 1.24039 1.24601 1.25027 1.29504 1.30597 1.35038 1.35789 1.36175 1.43361 1.43542 1.53315 1.53488 1.66338 1.67182 1.73227 1.73496 1.74666 1.74980 22.22362 22.23589 22.45020 22.46458 22.46608 22.51444 22.51655 22.54155 22.56368 22.56661 22.62109 22.62258 22.62579 22.65834 22.66008 22.73409 22.73583 31.32965 31.33144 41.43535 41.43714 41.49253 41.49780 41.53296 41.53423 41.54335 41.54505 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 37 38 39 40 41 O O O O O O O O N N C 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 -0.287778 -0.276559 -0.241198 -0.246525 -0.199280 -0.201085 -0.197701 -0.196535 0.021947 0.021553 -0.413370 -0.319386 -0.262804 0.265188 0.258250 0.203199 0.197888 -0.451451 -0.450735 -0.346618 -0.347244 0.388518 0.388338 -0.180521 -0.182296 -0.350795 -0.352638 0.256327 0.251930 0.252859 0.233034 0.228876 0.248002 0.320585 0.322827 0.281880 0.280987 0.248863 0.247880 0.293035 0.292553 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 19 20 21 22 23 24 25 26 27 O O O O O O O O N N C C C C C C C C C C C C C C C C C -0.287778 -0.276559 -0.241198 -0.246525 -0.199280 -0.201085 -0.197701 -0.196535 0.021947 0.021553 0.094887 0.166507 0.214074 0.265188 0.258250 0.203199 0.197888 -0.130866 -0.127908 -0.064738 -0.066257 0.388518 0.388338 0.068342 0.065583 -0.057759 -0.060085 0.00000 2.60417819e-01 -1.65264351e+00 -8.01629554e-01 2.84239318e+02 -3.65403723e+01 2.31963200e+02 -1.67023750e+00 -1.77453884e+01 1.89740625e+02 -5.1474 -0.0006 -0.0005 0.0005 2.5687 4.4613 8.3875 12.8447 13.7401 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9484 12.8207 13.5976 34.4440 38.0569 49.8240 58.0796 62.9919 69.0223 97.9891 105.4728 119.1642 151.7192 158.9488 184.8297 188.6283 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