Gaussian 09 GINC-KIMIK2073 CBGUSER 000281838 EM64L-G09RevD.01 25-Apr-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 168.14979999999997 0 1 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8670.inp" -scrdir="/scratch/" chk=000281838.chk nprocshared=4 mem=3GB #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 000281838 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 7 15 4 16 17 5 18 19 6 20 21 6 22 23 24 25 8 26 27 9 28 29 10 11 12 30 13 31 14 32 14 33 34 1.5425 1.5438 1.5414 1.1172 1.5347 1.1062 1.1054 1.5349 1.1052 1.1062 1.5352 1.1057 1.1068 1.5352 1.1069 1.1058 1.1054 1.1068 1.5366 1.1069 1.1079 1.5048 1.1088 1.1094 1.4036 1.4037 1.3973 1.0878 1.3972 1.0878 1.3985 1.0886 1.3986 1.0886 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 6 6 22 4 4 4 5 5 24 1 1 1 8 8 26 7 7 7 9 9 28 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 12 30 30 13 31 31 14 32 32 14 33 33 13 34 34 110.0115 111.3394 108.42 109.9893 108.2144 108.7889 111.1321 109.8483 110.0036 109.7715 109.8895 106.0702 111.0933 110.0738 109.8792 109.783 109.7471 106.1436 111.2654 109.8584 109.8229 109.9305 109.7503 106.081 111.3378 109.7886 109.8284 109.7404 109.9274 106.0818 111.1306 110.0144 109.704 110.0037 109.7069 106.1584 112.3129 110.2406 109.7367 109.7495 109.1362 105.4294 110.7277 109.9386 109.9736 110.5222 110.4152 105.1239 120.2871 120.2507 119.4611 120.1539 119.9747 119.8713 120.1565 119.9529 119.8905 120.2486 119.8271 119.9243 120.2461 119.8339 119.9201 119.7335 120.1353 120.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 3 3 3 7 7 7 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 3 3 3 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 7 7 28 28 29 29 8 8 11 11 8 8 10 10 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 8 26 27 8 26 27 8 26 27 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 56.743 -64.9308 178.6713 178.9427 57.2689 -59.129 -61.4157 176.9105 60.5127 -56.6477 -178.4632 64.9906 -179.6437 58.5408 -58.0054 61.6378 -60.1777 -176.7239 70.9807 -51.7454 -167.4385 -166.8068 70.4672 -45.226 -48.4418 -171.1678 73.1391 -56.3656 -178.3357 65.3528 65.3531 -56.6171 -172.9286 -178.3603 59.6696 -56.6419 56.2225 -65.508 178.2167 178.2074 56.4769 -59.7985 -65.4929 172.7766 56.5013 55.1798 177.259 -66.3143 177.1081 -60.8127 55.614 -66.5807 55.4984 171.9251 -55.1487 -177.2341 66.3438 66.6099 -55.4754 -171.8976 -177.0854 60.8292 -55.593 179.3487 56.9365 -58.3503 -57.6487 179.939 64.6523 57.4254 -64.9868 179.7265 -91.0495 88.5573 31.0217 -149.3715 146.9077 -33.4855 179.8258 -0.0847 0.2159 -179.6946 -179.821 0.0725 -0.211 179.6825 -0.0746 179.9273 179.836 -0.1621 0.0647 -179.9357 -179.8289 0.1707 -0.073 179.9397 179.925 -0.0623 0.078 -179.9347 -179.9216 0.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 7750 NPrTT= 38580 LenC2= 7029 LenP2D= 23361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.05D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00367 0.00436 0.00485 0.00577 0.00705 0.01511 0.01777 0.01860 0.02063 0.02078 0.02087 0.02105 0.02108 0.02115 0.02117 0.02119 0.03496 0.03537 0.03628 0.03819 0.04107 0.04167 0.04559 0.04745 0.04799 0.04812 0.04859 0.05377 0.05459 0.05571 0.05996 0.06467 0.08012 0.08087 0.08131 0.08211 0.08246 0.08391 0.08613 0.08677 0.09286 0.12027 0.12077 0.12436 0.12811 0.14493 0.15995 0.15999 0.16000 0.16001 0.16001 0.16128 0.17768 0.20938 0.21691 0.21994 0.22036 0.22772 0.23495 0.24890 0.27011 0.27463 0.27729 0.28516 0.28682 0.28722 0.29266 0.30264 0.31853 0.32340 0.32726 0.32740 0.32843 0.32931 0.32938 0.32949 0.32977 0.33001 0.33050 0.33077 0.33086 0.33100 0.33143 0.33804 0.34976 0.35015 0.35055 0.35078 0.35150 0.41615 0.41638 0.45222 0.45684 0.45925 0.47462 RFO step: Lambda=-7.99816615D-07. 1 2 3 0.00179728 0.00000202 0.00000000 0.00000109 0.00000054 0.00000054 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 A64 A65 A66 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 D95 D96 D97 D98 D99 D100 D101 D102 2.93278 2.93326 2.92790 2.10585 2.92558 2.10079 2.09222 2.92365 2.09477 2.09994 2.92315 2.09301 2.09805 2.92286 2.09796 2.09301 2.09280 2.09788 2.93968 2.09747 2.09647 2.87524 2.09424 2.09067 2.68190 2.68209 2.67061 2.07427 2.67005 2.07425 2.67255 2.07155 2.67260 2.07153 2.07093 1.91915 1.96741 1.88021 1.92822 1.87906 1.88676 1.95810 1.89425 1.92770 1.90635 1.91119 1.86366 1.96209 1.91377 1.89685 1.92123 1.90584 1.86113 1.94568 1.91999 1.90489 1.92482 1.90316 1.86328 1.94203 1.90585 1.92093 1.90448 1.92484 1.86389 1.93560 1.92549 1.90481 1.92568 1.90474 1.86600 1.99821 1.90958 1.90411 1.90247 1.89041 1.85353 1.95792 1.89365 1.90636 1.92192 1.91379 1.86789 2.11139 2.10771 2.06343 2.11212 2.08169 2.08936 2.11250 2.08134 2.08933 2.09680 2.09257 2.09381 2.09662 2.09270 2.09385 2.08489 2.09918 2.09911 0.94838 -1.15972 3.08595 3.10832 1.00021 -1.03730 -1.09477 3.08031 1.04280 -0.95112 -3.09433 1.16065 -3.13371 1.00626 -1.02194 1.09275 -1.05047 -3.07866 1.12391 -1.01718 -3.03803 -3.00437 1.13773 -0.88312 -0.95238 -3.09347 1.16886 -0.96897 -3.10991 1.13438 1.13214 -1.00880 -3.04770 -3.11587 1.02638 -1.01252 0.96985 -1.13347 3.10898 3.10886 1.00554 -1.03520 -1.13676 3.04311 1.00237 0.96266 3.10162 -1.13624 3.10083 -1.04339 1.00192 -1.14170 0.99726 3.04258 -0.96106 -3.09991 1.13789 1.14306 -0.99579 -3.04117 -3.09794 1.04640 -0.99899 3.09133 0.96421 -1.06619 -1.04692 3.10915 1.07874 0.96260 -1.16453 3.08825 -1.57418 1.52780 0.53672 -2.64449 2.58760 -0.59361 3.10193 -0.04507 -0.00103 3.13516 -3.10148 0.04513 0.00156 -3.13501 -0.00074 3.13654 -3.13690 0.00038 -0.00034 -3.13725 3.13622 -0.00069 0.00199 3.13896 -3.13530 0.00168 -0.00146 -3.13843 3.13546 -0.00152 -0.00008 0.00006 0.00014 -0.00007 -0.00006 -0.00005 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00003 -0.00002 0.00005 0.00003 0.00000 0.00003 0.00000 0.00002 0.00013 0.00000 0.00003 0.00007 0.00011 0.00019 -0.00004 0.00017 -0.00003 0.00008 0.00003 0.00010 0.00002 0.00000 0.00001 0.00005 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00029 -0.00010 -0.00010 -0.00007 -0.00007 0.00003 -0.00007 0.00003 0.00004 0.00004 0.00003 -0.00007 0.00007 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00005 -0.00001 -0.00005 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 0.00015 0.00058 -0.00014 0.00009 -0.00012 -0.00003 0.00014 0.00000 -0.00011 -0.00002 0.00005 -0.00007 -0.00005 -0.00008 0.00007 0.00003 -0.00006 0.00014 -0.00010 -0.00002 0.00029 -0.00002 -0.00004 0.00004 0.00005 0.00016 -0.00008 0.00015 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00031 -0.00012 0.00019 -0.00025 -0.00012 0.00027 0.00005 -0.00006 0.00003 -0.00008 -0.00023 0.00027 -0.00007 -0.00001 0.00001 -0.00003 -0.00020 0.00019 0.00012 0.00005 -0.00008 0.00000 -0.00030 0.00009 0.00003 0.00023 -0.00003 -0.00005 -0.00029 0.00015 0.00001 0.00004 0.00003 -0.00001 -0.00024 0.00066 -0.00015 0.00006 -0.00006 -0.00023 -0.00037 0.00020 0.00002 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-0.00068 -0.00014 -0.00024 -0.00026 0.00006 -0.00004 -0.00005 -0.00193 -0.00218 -0.00164 -0.00223 -0.00248 -0.00194 -0.00229 -0.00254 -0.00200 0.00058 0.00042 0.00101 0.00135 0.00119 0.00178 0.00119 0.00103 0.00162 0.00031 0.00009 0.00038 0.00022 0.00000 0.00029 0.00016 -0.00007 0.00022 -0.00045 -0.00018 -0.00052 -0.00070 -0.00043 -0.00078 -0.00089 -0.00062 -0.00097 0.00014 0.00008 0.00027 0.00048 0.00042 0.00061 0.00041 0.00034 0.00054 -0.00058 -0.00071 -0.00037 -0.00050 -0.00063 -0.00029 -0.00048 -0.00061 -0.00028 -0.00137 -0.00093 -0.00130 -0.00087 -0.00154 -0.00111 0.00055 0.00061 0.00014 0.00020 -0.00057 -0.00055 -0.00015 -0.00012 -0.00011 -0.00008 -0.00017 -0.00014 0.00012 0.00009 0.00010 0.00007 0.00008 -0.00012 0.00006 -0.00015 -0.00009 0.00011 -0.00006 0.00015 -0.00041 0.00022 0.00036 -0.00021 -0.00016 -0.00014 0.00015 -0.00016 0.00006 -0.00005 -0.00002 0.00014 0.00003 0.00015 -0.00005 0.00014 0.00007 -0.00002 0.00011 0.00000 0.00005 0.00037 0.00000 0.00012 0.00014 0.00024 0.00039 -0.00012 0.00033 -0.00011 0.00015 0.00006 0.00020 0.00006 -0.00001 0.00021 0.00030 0.00014 -0.00066 0.00007 -0.00005 0.00007 0.00062 -0.00029 0.00029 -0.00033 -0.00036 0.00011 -0.00018 0.00029 0.00024 -0.00020 -0.00028 0.00061 -0.00041 0.00015 0.00011 0.00008 -0.00059 -0.00013 0.00035 -0.00003 0.00010 0.00027 -0.00056 0.00019 -0.00009 0.00012 0.00028 -0.00001 -0.00052 0.00139 -0.00047 -0.00048 -0.00007 -0.00008 -0.00042 -0.00022 0.00017 0.00027 0.00045 0.00031 -0.00100 0.00034 -0.00044 0.00011 -0.00014 0.00013 0.00001 -0.00008 0.00004 0.00004 0.00012 0.00001 -0.00013 0.00006 0.00004 -0.00009 -0.00007 0.00000 0.00008 -0.00066 -0.00148 -0.00124 -0.00114 -0.00196 -0.00173 -0.00093 -0.00176 -0.00152 -0.00014 -0.00039 -0.00013 -0.00021 -0.00046 -0.00019 0.00018 -0.00007 0.00020 -0.00020 -0.00074 0.00029 -0.00020 -0.00074 0.00029 -0.00053 -0.00106 -0.00003 0.00105 0.00077 0.00164 0.00207 0.00180 0.00266 0.00161 0.00133 0.00220 0.00002 -0.00025 0.00025 0.00004 -0.00023 0.00027 -0.00028 -0.00055 -0.00005 -0.00090 -0.00048 -0.00109 -0.00093 -0.00051 -0.00111 -0.00153 -0.00111 -0.00171 0.00054 0.00034 0.00081 0.00096 0.00075 0.00123 0.00049 0.00028 0.00075 0.00053 -0.00001 0.00095 0.00084 0.00031 0.00126 0.00027 -0.00027 0.00069 -0.00145 -0.00093 -0.00107 -0.00056 -0.00185 -0.00133 0.00067 0.00094 0.00018 0.00045 -0.00070 -0.00085 -0.00020 -0.00035 -0.00001 -0.00006 -0.00029 -0.00034 0.00005 0.00009 0.00020 0.00024 -0.00014 -0.00024 -0.00009 -0.00019 0.00013 0.00022 0.00009 0.00018 2.93237 2.93348 2.92827 2.10564 2.92542 2.10066 2.09236 2.92349 2.09483 2.09989 2.92314 2.09315 2.09808 2.92300 2.09791 2.09315 2.09287 2.09787 2.93978 2.09747 2.09652 2.87560 2.09423 2.09078 2.68204 2.68234 2.67100 2.07414 2.67038 2.07414 2.67271 2.07161 2.67280 2.07159 2.07092 1.91937 1.96771 1.88035 1.92756 1.87913 1.88671 1.95817 1.89487 1.92741 1.90664 1.91086 1.86330 1.96220 1.91359 1.89714 1.92147 1.90564 1.86085 1.94629 1.91958 1.90504 1.92493 1.90324 1.86269 1.94190 1.90620 1.92090 1.90458 1.92511 1.86332 1.93579 1.92540 1.90493 1.92596 1.90473 1.86548 1.99960 1.90911 1.90362 1.90239 1.89033 1.85311 1.95769 1.89382 1.90663 1.92236 1.91410 1.86688 2.11173 2.10727 2.06355 2.11198 2.08182 2.08937 2.11242 2.08139 2.08937 2.09693 2.09257 2.09368 2.09668 2.09274 2.09376 2.08482 2.09918 2.09918 0.94772 -1.16120 3.08471 3.10717 0.99825 -1.03903 -1.09571 3.07855 1.04128 -0.95126 -3.09473 1.16053 -3.13393 1.00579 -1.02214 1.09293 -1.05053 -3.07846 1.12371 -1.01792 -3.03774 -3.00457 1.13699 -0.88283 -0.95291 -3.09453 1.16883 -0.96792 -3.10913 1.13602 1.13421 -1.00701 -3.04504 -3.11426 1.02771 -1.01032 0.96987 -1.13371 3.10923 3.10890 1.00531 -1.03493 -1.13704 3.04256 1.00232 0.96176 3.10114 -1.13734 3.09990 -1.04390 1.00081 -1.14323 0.99615 3.04086 -0.96052 -3.09957 1.13870 1.14402 -0.99503 -3.03994 -3.09745 1.04668 -0.99823 3.09186 0.96421 -1.06524 -1.04608 3.10945 1.08000 0.96286 -1.16479 3.08894 -1.57562 1.52686 0.53565 -2.64505 2.58575 -0.59494 3.10260 -0.04413 -0.00085 3.13561 -3.10218 0.04428 0.00137 -3.13536 -0.00075 3.13648 -3.13719 0.00005 -0.00029 -3.13716 3.13642 -0.00046 0.00185 3.13872 -3.13539 0.00149 -0.00133 -3.13821 3.13554 -0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000043 0.006882 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097370e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 7 15 4 16 17 5 18 19 6 20 21 6 22 23 24 25 8 26 27 9 28 29 10 11 12 30 13 31 14 32 14 33 34 1.552 1.5522 1.5494 1.1144 1.5482 1.1117 1.1072 1.5471 1.1085 1.1112 1.5469 1.1076 1.1102 1.5467 1.1102 1.1076 1.1075 1.1102 1.5556 1.1099 1.1094 1.5215 1.1082 1.1063 1.4192 1.4193 1.4132 1.0977 1.4129 1.0976 1.4143 1.0962 1.4143 1.0962 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 7 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 6 6 20 3 3 3 6 6 22 4 4 4 5 5 24 1 1 1 8 8 26 7 7 7 9 9 28 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 7 15 7 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 11 11 12 30 30 13 31 31 14 32 32 14 33 33 13 34 34 109.9594 112.7244 107.7281 110.4789 107.6623 108.1036 112.1909 108.5324 110.449 109.2259 109.5032 106.7798 112.4194 109.6508 108.6816 110.0786 109.1964 106.6348 111.4793 110.0073 109.1422 110.284 109.043 106.7579 111.2701 109.1973 110.0614 109.1187 110.2852 106.7929 110.9016 110.3223 109.1376 110.3334 109.1333 106.9138 114.4889 109.4107 109.0973 109.0034 108.3124 106.1992 112.1804 108.4981 109.2265 110.1176 109.6523 107.022 120.9735 120.7628 118.2261 121.0157 119.2718 119.7118 121.0371 119.2523 119.71 120.138 119.8953 119.9662 120.1276 119.9031 119.9688 119.4554 120.2742 120.2699 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 3 3 3 7 7 7 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 3 3 3 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 7 7 28 28 29 29 8 8 11 11 8 8 10 10 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 8 26 27 8 26 27 8 26 27 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 12 30 12 30 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 54.3383 -66.4472 176.8119 178.0933 57.3078 -59.433 -62.7257 176.4888 59.7479 -54.4951 -177.2923 66.5005 -179.5486 57.6542 -58.553 62.61 -60.1872 -176.3944 64.3951 -58.2802 -174.0665 -172.1377 65.187 -50.5993 -54.5674 -177.2427 66.971 -55.5177 -178.1844 64.9954 64.8666 -57.8001 -174.6203 -178.526 58.8072 -58.0129 55.5683 -64.9428 178.1314 178.1245 57.6134 -59.3125 -65.1316 174.3574 57.4315 55.1566 177.71 -65.102 177.6645 -59.7821 57.406 -65.4147 57.1387 174.3267 -55.0648 -177.6117 65.1964 65.4926 -57.0544 -174.2462 -177.4988 59.9542 -57.2376 177.1204 55.2454 -61.0884 -59.984 178.141 61.8072 55.1526 -66.7224 176.9438 -90.1938 87.5362 30.7519 -151.518 148.2586 -34.0113 177.7275 -2.5823 -0.0588 179.6314 -177.7015 2.5858 0.0897 -179.6231 -0.0426 179.7108 -179.7314 0.0219 -0.0193 -179.7512 179.6921 -0.0398 0.1139 179.8492 -179.6392 0.0961 -0.0834 -179.8187 179.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551962 0.000000 1.552213 2.542160 0.000000 2.572996 1.548151 2.975794 0.000000 2.575799 2.981580 1.547129 2.547989 0.000000 3.014754 2.557995 2.553837 1.546865 1.546709 0.000000 1.549379 2.582040 2.548088 3.958980 3.938201 4.445152 0.000000 2.611256 3.179092 3.961008 4.609534 5.181859 5.485441 1.555609 0.000000 3.953061 4.581839 5.093571 6.068722 6.465054 6.859582 2.553823 1.521509 0.000000 4.777055 5.676189 5.777001 7.082332 7.163734 7.783656 3.410047 2.559623 1.419199 0.000000 4.791990 5.132503 5.855698 6.675161 7.247567 7.467454 3.383364 2.557049 1.419303 2.435952 0.000000 6.088118 6.961120 6.987161 8.410995 8.432582 9.072617 4.638011 3.861836 2.465411 1.413226 2.818934 0.000000 6.099540 6.523828 7.052104 8.069852 8.503678 8.801664 4.618043 3.860020 2.465503 2.819295 1.412929 2.442831 0.000000 6.658611 7.328984 7.555247 8.850529 9.039167 9.532149 5.140083 4.375508 2.854585 2.450371 2.450005 1.414254 1.414277 0.000000 1.114370 2.168790 2.168135 2.813837 2.815653 3.383550 2.171501 2.800258 4.201597 4.812149 5.263106 6.195695 6.552813 6.954605 0.000000 2.177428 1.111693 2.817909 2.183141 3.391512 2.836172 2.792003 3.511528 4.700289 5.914648 4.964547 7.080191 6.305509 7.252196 3.083746 0.000000 2.198864 1.107154 3.510165 2.183359 3.987764 3.512239 2.836989 2.843725 4.253596 5.400232 4.781062 6.684745 6.193698 7.026440 2.506604 1.781097 0.000000 2.189839 3.505120 1.108503 3.983482 2.190876 3.514986 2.767947 4.187803 5.139505 5.562918 6.024977 6.713419 7.101607 7.408883 2.497337 3.827071 4.357065 0.000000 2.179268 2.820449 1.111241 3.387982 2.181527 2.832903 2.761196 4.259117 5.219996 6.016296 5.737207 7.107902 6.872110 7.490670 3.084235 2.640437 3.834535 1.780141 0.000000 3.529049 2.190165 3.981815 1.107574 3.511461 2.192579 4.765349 5.253035 6.673713 7.794927 7.121533 9.091463 8.519219 9.416589 3.821703 2.505858 2.514396 5.032206 4.215281 0.000000 2.851811 2.180976 3.387296 1.110240 2.825517 2.178558 4.288466 4.758705 6.274560 7.154167 7.054975 8.537249 8.453809 9.118211 2.638280 3.095929 2.497276 4.216812 4.069931 1.780014 0.000000 2.855652 3.394030 2.180760 2.827256 1.110194 2.179371 4.269458 5.337207 6.674551 7.238798 7.620762 8.560106 8.885956 9.309453 2.641669 4.074350 4.222606 2.504102 3.094817 3.837610 2.651455 0.000000 3.531421 3.986763 2.189959 3.511450 1.107573 2.192456 4.734170 6.096117 7.280869 7.919674 8.019696 9.123960 9.210669 9.716302 3.823657 4.217486 5.035782 2.527019 2.502707 4.357789 3.836654 1.780381 0.000000 4.020674 3.519330 3.516063 2.192985 2.192990 1.107464 5.501516 6.484282 7.897243 8.792517 8.536572 10.106735 9.883849 10.604650 4.208583 3.846407 4.352917 4.358665 3.843518 2.536365 2.501674 2.502320 2.537514 0.000000 3.420774 2.835870 2.831936 2.179724 2.179530 1.110152 4.629992 5.756414 7.016481 8.032939 7.435212 9.240921 8.724402 9.554444 4.066148 2.661802 3.837253 3.839798 2.658335 2.504279 3.091732 3.092181 2.503010 1.781654 0.000000 2.185308 2.812197 2.826793 4.241130 4.252138 4.602465 1.109932 2.185482 2.795414 3.824367 3.156180 4.844855 4.334935 5.060336 3.092079 2.563087 3.164646 3.172899 2.581861 4.910235 4.812336 4.823239 4.924360 5.705719 4.517021 0.000000 2.180847 3.527460 2.703198 4.746902 4.170720 5.005651 1.109402 2.176047 2.746259 3.150801 3.727968 4.307211 4.746576 4.990940 2.540379 3.772965 3.865545 2.457062 2.985163 5.657330 4.977769 4.409076 4.816828 6.025079 5.233284 1.774758 0.000000 2.811206 3.498289 4.199249 4.713003 5.256244 5.650602 2.177615 1.108222 2.168653 2.705577 3.422137 4.099679 4.605457 4.880464 2.541773 4.114118 3.082695 4.316747 4.747564 5.423174 4.599671 5.177062 6.217945 6.553881 6.117500 3.091483 2.535257 0.000000 2.867033 2.847403 4.321767 4.281658 5.379220 5.364785 2.185720 1.106334 2.161293 3.407012 2.707083 4.590887 4.096876 4.870854 3.153259 3.095257 2.223495 4.791181 4.535354 4.717053 4.504275 5.597419 6.353695 6.334088 5.576322 2.522158 3.089325 1.780439 0.000000 4.645067 5.705605 5.601804 6.979143 6.894539 7.642318 3.492304 2.761291 2.177692 1.097654 3.431809 2.177097 3.916932 3.442597 4.450177 6.122983 5.470703 5.266061 6.023607 7.780630 6.903054 6.814843 7.649408 8.589263 8.026074 4.165816 3.059926 2.495825 3.730492 0.000000 4.672049 4.698958 5.745269 6.222814 7.048613 7.057505 3.445444 2.756647 2.177565 3.431651 1.097644 3.916562 2.176803 3.442276 5.281598 4.367141 4.323571 6.104760 5.516968 6.529697 6.718308 7.519952 7.832612 8.115897 6.923938 3.007027 4.053999 3.748261 2.507909 4.339963 0.000000 6.841377 7.829802 7.663995 9.228337 9.087624 9.842823 5.449374 4.736207 3.454722 2.177887 3.915128 1.096215 3.437788 2.179575 6.839778 8.018873 7.577238 7.262905 7.851768 9.965177 9.278500 9.133557 9.739984 10.851856 10.067949 5.745649 4.963700 4.799488 5.538840 2.503638 5.012751 0.000000 6.859387 7.128383 7.769011 8.669401 9.204650 9.394856 5.419049 4.733543 3.454817 3.915480 2.177696 3.437793 1.096206 2.179615 7.408213 6.771455 6.794345 7.892362 7.468877 9.020794 9.141523 9.671316 9.884018 10.480180 9.211561 4.968263 5.631570 5.555910 4.800304 5.013115 2.503432 4.346076 0.000000 7.726426 8.403012 8.566355 9.929791 10.068560 10.584152 6.196564 5.471360 3.950473 3.444628 3.444246 2.182611 2.182585 1.095890 8.030743 8.285036 8.106011 8.376955 8.458162 10.485645 10.211686 10.352761 10.707587 11.663364 10.572632 6.064516 5.993160 5.956872 5.946980 4.348559 4.348225 2.514286 2.514275 0.000000 2.1082188 0.2401091 0.2307313 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= 178 178 178 178 178 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 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= 7750 NPrTT= 38580 LenC2= 7009 LenP2D= 23220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.403253014973 -544.503922981574 -0.100669966602 -544.722235060949 -0.218312079375 -544.724245005339 -0.002009944390 -544.726180084037 -0.001935078698 -544.726268140595 -0.000088056559 -544.726294367852 -0.000026227257 -544.726354542043 -0.000060174191 -544.726354650761 -0.000000108718 -544.726354728497 -0.000000077736 -544.726354762673 -0.000000034176 -544.726354766510 -0.000000003837 -544.726354766738 -0.000000000228 -544.726354766762 -0.000000000024 -544.726354767 14 5.421151251652e+02 -2.952464508388e+03 1.020949415150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60612415e-01 1.72012270e-02 7.88796960e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003761194 0.002203622 -0.007247545 -0.001400639 -0.001305475 0.005835695 0.000897535 0.002948239 0.003472663 0.002917254 -0.007581209 0.000859437 0.005099571 0.005235542 -0.004555930 0.006627985 -0.000494043 0.001040525 0.004271095 0.003598176 0.002484693 0.000386442 -0.004410628 0.005486116 0.007811116 -0.003729900 0.008707293 0.000866375 0.002958778 0.001087545 0.001238337 -0.002403332 -0.001804965 -0.005686696 0.009229512 0.002014667 -0.004121612 -0.007758910 -0.006660776 -0.009333221 0.000732683 -0.002959669 -0.000303373 -0.000830893 -0.002490576 0.000100427 0.000926958 -0.003278208 0.000044137 -0.001186534 0.001295180 -0.001565606 0.001847834 0.000644237 -0.000525400 -0.002408593 -0.001909501 0.000825504 -0.001676194 0.000080061 -0.000376220 0.001820769 0.001446105 -0.000717751 -0.000216253 0.002242166 0.001371621 0.000976793 -0.000942006 0.001750094 -0.000090675 0.000533077 -0.001411561 -0.000516506 -0.001869876 0.000571713 -0.001838608 -0.000711235 -0.000639005 0.001155850 0.001256141 0.000562646 0.002424800 -0.001737287 -0.000962480 0.000978761 -0.002554054 0.003036908 0.003810590 0.003928041 0.003792604 -0.005038424 -0.000533577 -0.003184016 0.004124034 0.001263779 -0.002484228 -0.003828141 -0.002790173 -0.005698361 0.000341378 -0.001632042 0.009333221 0.003397974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.729761652149 -544.730177452689 -0.000415800540 -544.730177469029 -0.000000016340 -544.730253991025 -0.000076521996 -544.730253389316 0.000000601709 -544.730254316474 -0.000000927158 -544.730254345705 -0.000000029231 -544.730254352236 -0.000000006531 -544.730254352288 -0.000000000052 -544.730254352316 -0.000000000028 -544.730254352 10 5.416228230696e+02 -2.934066095886e+03 1.012039056547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -9.907974 -9.900686 -9.900643 -9.899351 -9.897687 -9.897584 -9.892403 -9.892258 -9.886419 -9.884302 -9.883815 -9.883470 -9.882952 -9.882529 -0.771424 -0.748666 -0.708982 -0.674391 -0.667014 -0.659274 -0.627909 -0.567353 -0.539512 -0.537941 -0.519166 -0.505075 -0.485751 -0.451761 -0.417913 -0.412129 -0.399802 -0.388156 -0.381897 -0.378896 -0.366933 -0.360628 -0.358837 -0.341894 -0.323175 -0.321497 -0.314169 -0.304099 -0.295013 -0.290786 -0.287845 -0.285508 -0.276866 -0.264391 -0.250841 -0.246916 -0.219374 -0.209268 -0.031712 -0.029561 0.085334 0.092565 0.096761 0.102015 0.106095 0.109100 0.114672 0.117001 0.132655 0.136837 0.139505 0.143266 0.147721 0.153963 0.161122 0.165531 0.177572 0.180903 0.183801 0.192771 0.195410 0.200828 0.202116 0.208406 0.213135 0.221838 0.226005 0.229585 0.240069 0.247537 0.256413 0.266950 0.271462 0.278369 0.290453 0.293332 0.303652 0.307322 0.319606 0.327503 0.330023 0.341201 0.351526 0.356767 0.359002 0.363499 0.373697 0.375901 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3.077719 3.080450 2.890436 3.034408 2.940385 2.708111 2.851171 2.662091 2.790579 2.568707 2.658895 2.596389 2.710525 2.685645 2.688025 2.673948 2.701854 2.601148 2.806481 2.681784 2.677341 2.835511 2.863366 2.903453 2.955318 57.408124 57.420041 57.412290 57.406319 57.414315 57.412392 57.403786 57.396938 57.365991 57.395969 57.388975 57.377389 57.387416 57.381768 5.416228230696D+02 PT959.800S 2018-04-25T11:28:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.074130 -0.454869 -0.468807 -0.410682 -0.408898 -0.389068 -0.476170 -0.589045 0.519657 -0.427519 -0.428179 -0.233850 -0.233957 -0.250738 0.187107 0.194444 0.203474 0.200089 0.198288 0.197465 0.194498 0.195170 0.197472 0.199427 0.191726 0.218883 0.217653 0.206230 0.217181 0.238615 0.239206 0.225504 0.225452 0.230110 0.00000 -9.89758 -9.89240 -9.89226 -9.88642 -9.88430 -9.88381 -9.88347 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176 177 178 179 180 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 -9.90797 -9.90069 -9.90064 -9.89935 -9.89769 -9.89758 -9.89240 -9.89226 -9.88642 -9.88430 -9.88381 -9.88347 -9.88295 -9.88253 -0.77142 -0.74867 -0.70898 -0.67439 -0.66701 -0.65927 -0.62791 -0.56735 -0.53951 -0.53794 -0.51917 -0.50507 -0.48575 -0.45176 -0.41791 -0.41213 -0.39980 -0.38816 -0.38190 -0.37890 -0.36693 -0.36063 -0.35884 -0.34189 -0.32317 -0.32150 -0.31417 -0.30410 -0.29501 -0.29079 -0.28784 -0.28551 -0.27687 -0.26439 -0.25084 -0.24692 -0.21937 -0.20927 -0.03171 -0.02956 0.08533 0.09256 0.09676 0.10201 0.10610 0.10910 0.11467 0.11700 0.13265 0.13684 0.13950 0.14327 0.14772 0.15396 0.16112 0.16553 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3.14681 -1.79026 -0.37160 0.04066 0.34710 0.56607 0.18977 -2.01075 1.05441 -0.10027 0.05336 -0.10613 -0.00067 0.03103 -0.00701 -0.01519 -0.02529 -0.01272 0.00551 -0.03204 -0.04672 0.02739 -0.03934 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.17435 0.81412 0.72284 0.55463 0.85898 0.86205 0.88672 -0.01337 0.00578 0.07747 1.17430 0.81422 0.72219 0.63674 0.87038 0.87417 0.91018 0.09042 0.13765 0.22035 1.17431 0.81419 0.72202 0.63687 0.86341 0.90195 0.88646 0.07643 0.20277 0.17444 1.17431 0.81424 0.72235 0.62995 0.85825 0.90457 0.88863 0.07384 0.16937 0.16765 1.17431 0.81424 0.72267 0.62687 0.86659 0.87367 0.91141 0.09963 0.11512 0.19652 1.17431 0.81428 0.72385 0.62057 0.89763 0.86060 0.89252 0.15669 0.07861 0.16356 1.17433 0.81413 0.72403 0.65547 0.85844 0.90685 0.88034 0.07298 0.20932 0.15634 1.17426 0.81414 0.71989 0.70169 0.86085 0.92147 0.89327 0.07567 0.24060 0.17836 1.17443 0.81394 0.75720 0.40069 0.89171 0.87101 0.80625 -0.12754 -0.13436 0.03856 1.17440 0.81405 0.75162 0.55099 0.90350 0.88010 0.82694 0.08937 0.18037 0.24547 1.17439 0.81404 0.75143 0.55187 0.90571 0.88752 0.81763 0.11127 0.20744 0.19483 1.17442 0.81415 0.75544 0.51963 0.90414 0.88567 0.81224 0.05778 0.14858 0.15746 1.17442 0.81415 0.75546 0.51953 0.90132 0.88265 0.81832 0.03285 0.11637 0.21525 1.17442 0.81418 0.75418 0.53337 0.91777 0.87011 0.81572 0.15202 0.04689 0.16673 0.51520 0.30035 0.51254 0.30070 0.51730 0.27671 0.51527 0.28687 0.51280 0.29537 0.51514 0.28873 0.51330 0.29714 0.51353 0.29523 0.51514 0.28884 0.51542 0.28640 0.51329 0.29928 0.51322 0.27620 0.51382 0.27468 0.51305 0.28528 0.51480 0.26863 0.51650 0.25281 0.51647 0.25268 0.51649 0.26191 0.51650 0.26189 0.51617 0.25807 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.056436 -0.450586 -0.452860 -0.403150 -0.401031 -0.382628 -0.452217 -0.580188 0.508108 -0.416806 -0.416139 -0.229507 -0.230327 -0.245403 0.184454 0.186762 0.205990 0.197869 0.191833 0.196136 0.189562 0.191238 0.196023 0.198180 0.187434 0.210580 0.211498 0.201667 0.216568 0.230697 0.230842 0.221599 0.221612 0.225756 0.00000 2.58082052e-01 2.19064918e-02 1.21643636e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6560 0.0557 0.0309 0.6591 -84.8003 -83.9843 -87.0165 -1.3560 2.1519 3.9768 0.4667 1.2827 -1.7494 -1.3560 2.1519 3.9768 -64.7171 -0.0991 1.1325 -18.9070 9.9006 -15.0113 -5.7991 -0.4906 0.2906 -11.3618 -5509.4654 -568.6235 -339.6387 -32.1406 85.7191 15.6436 15.1532 -11.8081 9.9132 -1026.9600 -1021.8407 -146.4727 48.7764 -4.6989 16.1875 0 -544.7302544 9.682E-9 6.623E-5 0.3470008,0.9536592,-1.30066,-1.0081191,1.5998635,2.9566659 C01 [X(C14H20)] 0.2580821 0.0219065 0.0121644 @ 0.000180656 -0.000101213 0.000105596 0.000073575 0.000117492 -0.000122849 0.000046309 -0.000019832 -0.000036779 -0.000082562 0.000142676 -0.000104592 -0.000109744 -0.000048091 -0.000001493 -0.000071845 -0.000000819 0.000064497 -0.000081242 -0.000066017 0.000126311 -0.000064848 0.000030800 -0.000125243 -0.000075703 0.000141438 -0.000010509 0.000152811 0.000061158 0.000146176 0.000173242 -0.000166882 -0.000024770 -0.000100467 0.000028531 -0.000023697 -0.000069590 -0.000030675 -0.000043949 -0.000122468 0.000035349 -0.000039181 -0.000018470 -0.000023739 -0.000067497 -0.000017840 -0.000045405 0.000078170 -0.000019539 -0.000023723 0.000033450 -0.000036765 0.000007095 -0.000020932 0.000020395 0.000035752 0.000002638 -0.000003254 -0.000053111 0.000035040 0.000028168 -0.000057936 0.000024717 0.000051108 0.000028140 -0.000042798 0.000028675 0.000062934 -0.000001873 0.000033664 -0.000040681 -0.000021311 0.000055970 -0.000003250 0.000001820 0.000014630 0.000022666 -0.000012484 0.000015912 0.000016896 -0.000025132 0.000044347 -0.000078442 0.000032345 0.000028958 -0.000012303 0.000115668 -0.000013719 -0.000008076 -0.000044175 -0.000012625 0.000038128 -0.000002314 -0.000021708 0.000018949 0.000001810 -0.000021590 -0.000010111 -0.000010243 -0.000004442 0.000002299 0.000013582 168.14979999999997 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000281838 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9147.inp" -scrdir="/scratch/" chk=000281838-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281838 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000225 0.000068 0.067843 0.025370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.699711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.6739621057 180 416 180 52 52 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 0 168.14979999999997 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551962 0.000000 1.552213 2.542160 0.000000 2.572996 1.548152 2.975794 0.000000 2.575798 2.981581 1.547128 2.547989 0.000000 3.014754 2.557995 2.553836 1.546864 1.546710 0.000000 1.549379 2.582040 2.548088 3.958980 3.938201 4.445152 0.000000 2.611256 3.179092 3.961008 4.609534 5.181859 5.485441 1.555610 0.000000 3.953061 4.581839 5.093571 6.068722 6.465054 6.859581 2.553823 1.521509 0.000000 4.777055 5.676188 5.777000 7.082332 7.163733 7.783655 3.410047 2.559623 1.419199 0.000000 4.791990 5.132502 5.855698 6.675161 7.247566 7.467453 3.383364 2.557048 1.419303 2.435951 0.000000 6.088119 6.961120 6.987162 8.410996 8.432582 9.072617 4.638011 3.861836 2.465411 1.413227 2.818934 0.000000 6.099540 6.523827 7.052104 8.069852 8.503678 8.801663 4.618042 3.860020 2.465503 2.819294 1.412929 2.442831 0.000000 6.658611 7.328984 7.555248 8.850530 9.039167 9.532149 5.140084 4.375508 2.854586 2.450372 2.450006 1.414254 1.414278 0.000000 1.114370 2.168791 2.168136 2.813838 2.815653 3.383550 2.171501 2.800258 4.201596 4.812149 5.263105 6.195694 6.552812 6.954605 0.000000 2.177429 1.111693 2.817909 2.183141 3.391512 2.836171 2.792003 3.511529 4.700290 5.914648 4.964547 7.080191 6.305508 7.252197 3.083746 0.000000 2.198864 1.107153 3.510165 2.183360 3.987764 3.512239 2.836989 2.843724 4.253595 5.400231 4.781061 6.684745 6.193697 7.026441 2.506604 1.781097 0.000000 2.189839 3.505120 1.108504 3.983482 2.190875 3.514986 2.767947 4.187804 5.139505 5.562918 6.024977 6.713419 7.101607 7.408884 2.497338 3.827072 4.357065 0.000000 2.179268 2.820449 1.111241 3.387981 2.181527 2.832902 2.761195 4.259118 5.219996 6.016296 5.737207 7.107902 6.872110 7.490670 3.084235 2.640437 3.834535 1.780141 0.000000 3.529048 2.190165 3.981815 1.107574 3.511461 2.192578 4.765349 5.253035 6.673713 7.794927 7.121533 9.091463 8.519219 9.416590 3.821704 2.505857 2.514396 5.032206 4.215281 0.000000 2.851810 2.180976 3.387296 1.110240 2.825517 2.178557 4.288466 4.758705 6.274560 7.154166 7.054974 8.537249 8.453808 9.118211 2.638281 3.095929 2.497276 4.216811 4.069930 1.780014 0.000000 2.855651 3.394030 2.180760 2.827256 1.110193 2.179371 4.269458 5.337207 6.674550 7.238798 7.620761 8.560106 8.885956 9.309453 2.641669 4.074350 4.222606 2.504102 3.094816 3.837610 2.651455 0.000000 3.531421 3.986763 2.189959 3.511449 1.107574 2.192456 4.734171 6.096118 7.280870 7.919674 8.019696 9.123960 9.210669 9.716302 3.823658 4.217486 5.035781 2.527019 2.502707 4.357789 3.836654 1.780381 0.000000 4.020674 3.519331 3.516063 2.192985 2.192991 1.107464 5.501517 6.484282 7.897243 8.792517 8.536572 10.106736 9.883849 10.604651 4.208584 3.846407 4.352917 4.358665 3.843518 2.536364 2.501674 2.502320 2.537514 0.000000 3.420774 2.835870 2.831935 2.179724 2.179530 1.110153 4.629991 5.756414 7.016480 8.032938 7.435211 9.240921 8.724402 9.554445 4.066149 2.661802 3.837253 3.839797 2.658334 2.504280 3.091731 3.092181 2.503010 1.781654 0.000000 2.185309 2.812198 2.826794 4.241131 4.252139 4.602465 1.109932 2.185482 2.795414 3.824366 3.156179 4.844855 4.334935 5.060336 3.092080 2.563088 3.164646 3.172899 2.581861 4.910235 4.812336 4.823239 4.924361 5.705720 4.517021 0.000000 2.180848 3.527460 2.703199 4.746903 4.170720 5.005651 1.109403 2.176047 2.746259 3.150800 3.727968 4.307211 4.746575 4.990940 2.540380 3.772966 3.865546 2.457063 2.985163 5.657330 4.977769 4.409076 4.816829 6.025080 5.233284 1.774758 0.000000 2.811206 3.498289 4.199249 4.713003 5.256243 5.650601 2.177615 1.108222 2.168653 2.705577 3.422137 4.099679 4.605457 4.880465 2.541772 4.114118 3.082695 4.316747 4.747564 5.423174 4.599671 5.177061 6.217944 6.553881 6.117500 3.091483 2.535257 0.000000 2.867032 2.847403 4.321767 4.281658 5.379220 5.364784 2.185720 1.106334 2.161293 3.407012 2.707083 4.590887 4.096876 4.870855 3.153259 3.095257 2.223494 4.791181 4.535354 4.717053 4.504275 5.597418 6.353695 6.334088 5.576321 2.522158 3.089325 1.780439 0.000000 4.645067 5.705604 5.601804 6.979143 6.894539 7.642317 3.492304 2.761291 2.177692 1.097654 3.431809 2.177097 3.916932 3.442597 4.450177 6.122983 5.470703 5.266061 6.023607 7.780630 6.903054 6.814843 7.649408 8.589264 8.026073 4.165816 3.059926 2.495825 3.730492 0.000000 4.672050 4.698957 5.745270 6.222814 7.048613 7.057504 3.445444 2.756647 2.177565 3.431651 1.097644 3.916561 2.176803 3.442276 5.281598 4.367141 4.323571 6.104760 5.516968 6.529697 6.718308 7.519952 7.832612 8.115898 6.923938 3.007027 4.053999 3.748262 2.507909 4.339962 0.000000 6.841377 7.829802 7.663996 9.228337 9.087623 9.842822 5.449374 4.736207 3.454721 2.177887 3.915128 1.096215 3.437788 2.179574 6.839778 8.018873 7.577237 7.262905 7.851768 9.965177 9.278500 9.133557 9.739984 10.851856 10.067948 5.745648 4.963699 4.799488 5.538840 2.503638 5.012751 0.000000 6.859387 7.128383 7.769012 8.669401 9.204650 9.394856 5.419049 4.733543 3.454817 3.915480 2.177696 3.437793 1.096206 2.179615 7.408213 6.771456 6.794345 7.892362 7.468877 9.020794 9.141523 9.671316 9.884018 10.480181 9.211561 4.968263 5.631570 5.555911 4.800305 5.013114 2.503433 4.346075 0.000000 7.726427 8.403012 8.566356 9.929791 10.068560 10.584152 6.196565 5.471360 3.950473 3.444628 3.444247 2.182611 2.182586 1.095890 8.030743 8.285037 8.106011 8.376956 8.458162 10.485645 10.211686 10.352761 10.707588 11.663365 10.572632 6.064516 5.993160 5.956873 5.946981 4.348559 4.348225 2.514285 2.514275 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:14,6,12,13,4,5,10,11,2,3,8,7,9,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:34CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s9;s10;s11;s12s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1082187 0.2401091 0.2307313 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= 7750 NPrTT= 38580 LenC2= 7009 LenP2D= 23220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.425169199608 -544.521275397181 -0.096106197573 -544.726632913056 -0.205357515875 -544.728403923889 -0.001771010832 -544.730171923722 -0.001767999833 -544.730190694357 -0.000018770634 -544.730207683226 -0.000016988870 -544.730248803185 -0.000041119959 -544.730248956096 -0.000000152911 -544.730248998620 -0.000000042524 -544.730249049207 -0.000000050587 -544.730249059229 -0.000000010022 -544.730249059404 -0.000000000175 -544.730249059448 -0.000000000044 -544.730249059 14 5.416228557086e+02 -2.934066135900e+03 1.012039069026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664888. 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= 16290 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= 6.66D-15 1.00D-09 XBig12= 2.30D+02 9.01D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 5.59D+01 2.14D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 2.02D-01 5.24D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 2.59D-05 6.13D-04. 45 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 6.03D-09 7.06D-06. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 3.72D-13 4.07D-08. 1 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 2.72D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.286 -6.325 131.101 -10.728 -12.775 110.778 279.512 -16.793 242.594 -28.434 -44.853 202.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1621.700S 2018-04-25T11:35:35.000+02:00 -9.90797 -9.90069 -9.90064 -9.89935 -9.89769 -9.89758 -9.89240 -9.89226 -9.88642 -9.88430 -9.88381 -9.88347 -9.88295 -9.88253 -0.77142 -0.74867 -0.70898 -0.67439 -0.66701 -0.65927 -0.62791 -0.56735 -0.53951 -0.53794 -0.51917 -0.50507 -0.48575 -0.45176 -0.41791 -0.41213 -0.39980 -0.38816 -0.38190 -0.37890 -0.36693 -0.36063 -0.35884 -0.34189 -0.32318 -0.32150 -0.31417 -0.30410 -0.29501 -0.29079 -0.28784 -0.28551 -0.27687 -0.26439 -0.25084 -0.24692 -0.21937 -0.20927 -0.03171 -0.02956 0.08533 0.09256 0.09676 0.10201 0.10609 0.10910 0.11467 0.11700 0.13265 0.13684 0.13950 0.14327 0.14772 0.15396 0.16112 0.16553 0.17757 0.18090 0.18380 0.19277 0.19541 0.20083 0.20212 0.20841 0.21313 0.22184 0.22600 0.22959 0.24007 0.24754 0.25641 0.26695 0.27146 0.27837 0.29045 0.29333 0.30365 0.30732 0.31961 0.32750 0.33003 0.34120 0.35153 0.35677 0.35900 0.36350 0.37370 0.37590 0.37910 0.38877 0.39117 0.40483 0.41240 0.41469 0.42887 0.43818 0.44591 0.45828 0.46624 0.46842 0.48679 0.49350 0.49880 0.51300 0.52358 0.54251 0.54959 0.56812 0.61191 0.61909 0.63389 0.66106 0.66952 0.67671 0.70395 0.73614 0.75316 0.76133 0.78379 0.84360 0.87591 0.91697 0.91915 0.92611 0.94987 0.96265 0.97160 0.99005 1.01559 1.02867 1.03691 1.05263 1.07763 1.08437 1.11706 1.12566 1.13860 1.15796 1.16128 1.17944 1.18495 1.19673 1.22175 1.22672 1.24012 1.30537 1.32919 1.36116 1.41729 1.44581 1.47709 1.54302 22.33640 22.47608 22.54233 22.55966 22.58845 22.61150 22.63958 22.67312 22.67704 22.68212 22.69351 22.70075 22.70742 22.78417 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.056501 -0.450588 -0.452900 -0.403177 -0.401038 -0.382583 -0.452224 -0.580198 0.508121 -0.416811 -0.416141 -0.229505 -0.230331 -0.245407 0.184442 0.186755 0.205989 0.197874 0.191840 0.196139 0.189567 0.191236 0.196021 0.198173 0.187422 0.210579 0.211499 0.201669 0.216570 0.230701 0.230839 0.221597 0.221613 0.225757 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 C C C C C C C C C C C C C C 0.240943 -0.057844 -0.063186 -0.017471 -0.013781 0.003012 -0.030147 -0.161959 0.508121 -0.186110 -0.185302 -0.007908 -0.008718 -0.019649 0.00000 -2.57919292e-01 -2.44932315e-02 1.08473738e-02 1.91285519e+02 -6.32493232e+00 1.31101271e+02 -1.07276589e+01 -1.27749800e+01 1.10778146e+02 -6.7368 -0.0003 -0.0002 0.0002 7.5890 15.2055 21.5861 41.7568 56.9013 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 16.9002 40.2427 56.7497 78.8014 129.0127 180.2570 220.6748 228.6660 306.6368 335.6808 342.4620 402.6531 423.0950 425.4226 436.7232 503.7681 527.7799 595.1226 618.0339 705.0955 749.8192 760.3570 784.0147 784.2357 817.2193 842.7720 852.3754 869.0367 890.7972 911.5085 916.1336 960.0699 973.0805 975.9888 989.9019 991.9924 1020.3795 1027.8219 1052.0685 1055.9890 1062.1731 1083.5265 1095.6441 1116.6431 1124.0902 1166.3484 1171.2584 1186.6498 1187.7754 1218.8015 1240.2756 1257.4176 1258.0095 1266.6272 1279.7551 1300.5613 1312.9730 1327.2888 1332.1093 1335.0346 1339.7278 1343.0052 1346.7599 1360.3634 1383.3816 1440.9113 1454.9236 1460.6313 1463.6060 1464.4521 1468.1607 1475.2631 1481.1342 1483.7294 1593.1655 1614.7723 2925.7762 2950.3652 2954.3832 2961.1030 2962.7625 2963.3732 2964.1477 2981.9468 3008.0810 3015.5804 3023.8280 3025.5732 3026.6623 3039.0669 3047.8106 3111.9326 3112.6052 3129.3843 3141.1388 3160.3683 3.3704 3.3875 3.6485 2.7912 3.2237 2.5448 2.2605 2.7846 1.9573 2.0653 2.9067 2.8188 3.3416 1.9930 2.7317 2.3521 2.4297 3.1922 6.3571 1.7382 1.5664 1.9899 1.4597 1.7985 3.2920 1.9778 1.2574 1.7717 1.5993 1.7569 1.5305 2.1703 1.4963 1.4901 6.2967 1.3143 3.4275 2.2528 1.8378 1.3773 1.2294 1.4040 2.2215 2.5999 1.4790 1.6095 1.0601 1.1178 1.5430 2.3473 1.3277 1.3152 1.2323 1.2560 1.2153 1.3223 1.2739 1.2612 1.4136 1.3667 1.5603 1.5344 1.4373 1.5259 7.5545 2.1834 1.0881 1.0897 1.0902 1.0883 1.0818 1.0999 1.2134 1.9383 6.0406 6.1920 1.0811 1.0621 1.0616 1.0599 1.0622 1.0592 1.0681 1.0601 1.0998 1.0970 1.0989 1.0954 1.1006 1.1035 1.1027 1.0871 1.0867 1.0906 1.0957 1.1015 0.0006 0.0032 0.0069 0.0102 0.0316 0.0487 0.0649 0.0858 0.1084 0.1371 0.2008 0.2693 0.3524 0.2125 0.3070 0.3517 0.3988 0.6661 1.4306 0.5091 0.5189 0.6778 0.5286 0.6517 1.2953 0.8277 0.5383 0.7883 0.7477 0.8600 0.7568 1.1786 0.8347 0.8363 3.6353 0.7620 2.1026 1.4022 1.1985 0.9049 0.8172 0.9712 1.5712 1.9100 1.1011 1.2900 0.8568 0.9274 1.2825 2.0544 1.2033 1.2252 1.1490 1.1873 1.1727 1.3178 1.2939 1.3091 1.4780 1.4352 1.6501 1.6306 1.5359 1.6637 8.5181 2.6709 1.3571 1.3697 1.3760 1.3752 1.3738 1.4104 1.5683 2.5141 9.0334 9.5126 5.4523 5.4471 5.4594 5.4756 5.4935 5.4802 5.5294 5.5540 5.8634 5.8774 5.9201 5.9079 5.9401 6.0050 6.0349 6.2026 6.2030 6.2925 6.3699 6.4817 0.0010 0.0034 0.0623 0.0752 0.2952 0.0360 0.4628 0.2433 0.0318 0.2238 0.4631 0.0009 0.0240 0.2532 0.2001 13.6682 2.9535 4.3543 0.0752 51.5232 8.7665 36.4300 0.3607 0.8480 3.2760 7.1614 0.0423 0.7427 11.4063 2.2636 1.3372 5.5698 1.1826 2.1014 0.0296 0.0772 0.8213 10.2633 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