Gaussian 09 GINC-KIMIK2062 CBGUSER 000092776 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19411.inp" -scrdir="/scratch/" chk=000092776.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092776 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 2 3 5 16 4 6 17 7 18 19 8 20 21 22 23 24 10 25 11 26 27 9 28 10 12 29 13 30 31 32 33 14 15 34 35 36 37 38 39 1.5296 1.5419 1.5314 1.0979 1.547 1.5089 1.0976 1.5353 1.0961 1.0995 1.5034 1.0934 1.0977 1.0929 1.097 1.0942 1.3405 1.0869 1.5033 1.0918 1.0972 1.344 1.0865 1.4492 1.4979 1.0855 1.3465 1.0898 1.0953 1.0953 1.0953 1.5063 1.5021 1.0952 1.095 1.095 1.0952 1.0913 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 18 2 2 2 8 8 20 1 1 1 22 22 23 2 2 10 3 3 3 11 11 26 4 4 9 8 8 10 6 6 9 7 7 13 9 9 9 31 31 32 11 11 14 13 13 13 34 34 35 13 13 13 37 37 38 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 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 16 5 16 16 4 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 27 26 27 27 9 28 28 10 12 12 9 29 29 13 30 30 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 112.3348 109.5901 109.1133 109.6778 108.9718 107.0049 110.2141 111.0863 108.5347 113.3313 107.913 105.5034 115.3724 111.5447 107.9173 108.7983 107.7083 104.9079 114.5295 113.6831 108.3016 106.3307 107.5395 105.9705 113.7236 109.4151 112.7074 106.3095 108.2327 105.9791 122.3935 118.6028 118.9383 112.7138 109.5853 108.1629 112.6067 107.6583 105.7628 122.6385 117.134 120.2115 120.099 122.8914 116.9986 121.7325 119.8799 118.3664 128.39 113.9151 117.6927 110.5556 110.6309 111.9034 108.4797 107.5544 107.5761 120.2457 125.5897 114.1646 112.4671 110.2673 110.2062 107.6259 107.5988 108.5431 110.0337 113.8141 110.0042 107.0225 108.277 107.4962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 6 6 6 17 17 17 1 1 4 4 17 17 1 1 1 18 18 18 19 19 19 2 2 20 20 21 21 2 2 25 25 3 3 26 26 27 27 4 4 28 28 8 8 12 12 8 8 8 10 10 10 7 7 30 30 11 11 11 15 15 15 11 11 11 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 17 4 6 17 4 6 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 10 25 10 25 10 25 11 26 27 11 26 27 11 26 27 9 28 9 28 9 28 9 29 9 29 13 30 13 30 13 30 10 12 10 12 6 29 6 29 31 32 33 31 32 33 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 39 52.6603 179.1237 -65.3181 -69.5225 56.9409 172.4991 173.6142 -59.9224 55.6358 62.1066 -62.6901 -177.42 -175.7604 59.443 -55.287 -58.9286 176.2747 61.5448 64.4367 -176.8695 -59.2305 -59.3192 59.3747 177.0136 -177.3807 -58.6868 58.9521 150.9948 28.4701 -89.0154 25.801 -96.7236 145.7908 -90.6446 146.8308 29.3452 -142.6813 40.2933 -17.9577 165.0169 99.8984 -77.127 57.3522 -68.8932 176.2608 -176.4367 57.3179 -57.5281 -63.235 170.5196 55.6735 -18.2558 163.1975 108.1713 -70.3753 -138.6691 42.7843 -0.3093 -178.6098 176.7065 -1.594 -125.1055 55.4495 -0.4989 -179.944 115.6924 -63.7526 -0.1623 -178.9188 178.341 -0.4155 10.4911 -171.1835 -170.6808 7.6446 -120.6981 119.1099 -0.8335 60.5093 -59.6827 -179.626 179.6826 -0.2942 -0.8904 179.1328 -0.346 119.7866 -120.402 179.6333 -60.2341 59.5774 -123.5201 -3.4187 117.2714 56.5018 176.6032 -62.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8881 LenP2D= 28989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00158 0.00309 0.00355 0.00468 0.00586 0.00696 0.00734 0.00806 0.01225 0.01305 0.01408 0.01587 0.01615 0.01732 0.02029 0.02307 0.02803 0.03308 0.03371 0.03904 0.03998 0.04105 0.04631 0.04741 0.05044 0.05250 0.05369 0.05474 0.05535 0.05573 0.06462 0.06918 0.07033 0.07113 0.07185 0.07249 0.07312 0.08793 0.09380 0.09491 0.10336 0.12519 0.12895 0.15608 0.15869 0.15890 0.15943 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16024 0.16062 0.16109 0.16600 0.17756 0.18166 0.19686 0.21249 0.21662 0.21955 0.23247 0.24709 0.24814 0.24997 0.25068 0.26999 0.28876 0.29199 0.30037 0.30421 0.30756 0.31567 0.31995 0.32119 0.32308 0.33262 0.33633 0.33796 0.33950 0.33987 0.34025 0.34124 0.34195 0.34204 0.34211 0.34218 0.34233 0.34247 0.34250 0.34306 0.34347 0.34394 0.34478 0.34619 0.34740 0.34857 0.34972 0.35218 0.35232 0.35385 0.37393 0.53608 0.55794 0.57216 RFO step: Lambda=-1.90136043D-08. 1 2 0.00083010 0.00000034 0.00000028 0.00000002 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 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 A69 A70 A71 A72 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 2.95349 2.93339 2.92575 2.10143 2.93384 2.88115 2.10816 2.93930 2.09608 2.09806 2.87748 2.10418 2.09074 2.09091 2.09035 2.08835 2.57908 2.07741 2.86575 2.08973 2.09995 2.58716 2.07584 2.79947 2.86592 2.07589 2.57932 2.08460 2.09331 2.09390 2.08595 2.87530 2.87086 2.08625 2.09503 2.09508 2.09487 2.08271 2.09447 1.97590 1.96591 1.84619 1.91973 1.86952 1.88005 1.99303 1.95282 1.86154 1.92941 1.87300 1.84468 2.01666 1.91221 1.88460 1.90174 1.89273 1.84843 1.96359 1.91776 1.91663 1.89199 1.91971 1.85060 1.94749 1.92931 1.94641 1.87444 1.87594 1.88733 2.11812 2.05729 2.10472 1.97059 1.92090 1.87620 1.94059 1.90268 1.84752 2.12139 2.06335 2.09551 2.07078 2.14862 2.06366 2.11619 2.10351 2.06315 2.24587 1.99195 2.04534 1.94158 1.93829 1.94857 1.86274 1.88471 1.88453 2.10796 2.17780 1.99742 1.95189 1.93878 1.93792 1.88606 1.88686 1.85876 1.92873 1.97704 1.93111 1.87942 1.85884 1.88395 1.05240 -3.02253 -1.01336 -1.13945 1.06881 3.07797 3.09437 -0.98056 1.02861 1.00725 -1.14835 3.12937 -3.05953 1.06805 -0.93742 -1.02097 3.10661 1.10115 1.18917 -3.00928 -0.90902 -1.03280 1.05193 -3.13100 -3.06478 -0.98005 1.12022 2.95830 0.84860 -1.18052 0.73793 -1.37178 2.88229 -1.26566 2.90782 0.87870 -2.77140 0.45360 -0.52901 2.69599 1.49233 -1.56586 1.05113 -1.12860 -3.13293 -3.07096 1.03250 -0.97183 -1.06661 3.03684 1.03252 -0.53680 2.68704 1.58762 -1.47172 -2.67944 0.54441 0.03971 -3.07353 3.09565 -0.01760 -2.29350 0.85725 -0.12452 3.02622 1.90579 -1.22665 0.03892 -3.08559 3.09677 -0.02774 0.23526 -2.93405 -2.92258 0.19130 -2.09891 2.11218 0.00789 1.05970 -1.01239 -3.11669 -3.13441 0.00301 -0.00221 3.13521 0.00020 2.10906 -2.10908 -3.13762 -1.02876 1.03628 -2.07627 0.03429 2.15245 1.06138 -3.11124 -0.99309 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00004 -0.00007 -0.00011 0.00005 0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00012 0.00009 -0.00009 0.00005 0.00001 -0.00006 -0.00011 0.00015 0.00010 -0.00003 -0.00005 -0.00008 0.00001 0.00003 0.00017 -0.00005 -0.00007 0.00005 0.00010 -0.00001 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0.00037 0.00040 0.00037 0.00027 0.00029 0.00027 0.00008 -0.00003 0.00005 -0.00006 -0.00010 0.00003 0.00002 -0.00009 -0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00009 0.00001 0.00006 -0.00010 0.00000 -0.00006 0.00000 -0.00008 0.00006 0.00008 -0.00002 -0.00005 -0.00004 -0.00003 0.00000 0.00015 -0.00003 -0.00006 0.00002 0.00016 0.00000 -0.00005 -0.00013 0.00000 0.00006 0.00000 0.00011 -0.00006 -0.00002 -0.00011 -0.00006 0.00010 -0.00005 -0.00008 0.00003 0.00010 0.00003 -0.00008 0.00000 -0.00007 0.00013 -0.00004 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00008 -0.00005 0.00003 0.00003 -0.00001 -0.00007 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00005 -0.00006 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00061 -0.00057 -0.00063 -0.00056 -0.00051 -0.00057 -0.00053 -0.00048 -0.00054 0.00017 0.00002 0.00010 0.00017 0.00002 0.00010 0.00005 -0.00010 -0.00001 -0.00053 -0.00056 -0.00062 -0.00058 -0.00061 -0.00066 -0.00050 -0.00053 -0.00059 -0.00009 -0.00015 -0.00024 -0.00005 -0.00011 -0.00020 -0.00003 -0.00009 -0.00017 0.00022 0.00023 0.00022 0.00023 0.00021 0.00022 0.00024 0.00023 0.00015 0.00029 0.00028 0.00021 0.00029 0.00028 0.00020 -0.00006 -0.00022 0.00011 -0.00005 0.00001 -0.00015 -0.00023 -0.00009 -0.00023 -0.00010 0.00029 0.00039 0.00030 0.00039 0.00026 0.00036 0.00008 0.00021 0.00025 0.00038 0.00006 -0.00008 -0.00007 -0.00021 -0.00111 -0.00116 -0.00105 -0.00098 -0.00103 -0.00092 0.00025 0.00017 0.00015 0.00007 -0.00112 -0.00120 -0.00117 -0.00105 -0.00113 -0.00110 -0.00080 -0.00076 -0.00085 -0.00088 -0.00084 -0.00092 2.95357 2.93336 2.92580 2.10137 2.93374 2.88118 2.10818 2.93920 2.09604 2.09808 2.87749 2.10416 2.09072 2.09089 2.09037 2.08832 2.57908 2.07738 2.86580 2.08972 2.09992 2.58718 2.07582 2.79941 2.86589 2.07589 2.57931 2.08459 2.09328 2.09391 2.08595 2.87525 2.87085 2.08625 2.09503 2.09506 2.09485 2.08270 2.09445 1.97599 1.96591 1.84625 1.91963 1.86952 1.87999 1.99303 1.95274 1.86160 1.92950 1.87298 1.84463 2.01662 1.91219 1.88461 1.90189 1.89270 1.84837 1.96361 1.91792 1.91664 1.89194 1.91958 1.85060 1.94755 1.92931 1.94652 1.87439 1.87591 1.88722 2.11807 2.05739 2.10467 1.97051 1.92093 1.87631 1.94062 1.90259 1.84752 2.12131 2.06348 2.09547 2.07083 2.14860 2.06363 2.11622 2.10350 2.06313 2.24590 1.99190 2.04535 1.94165 1.93824 1.94860 1.86277 1.88470 1.88446 2.10794 2.17779 1.99745 1.95191 1.93875 1.93797 1.88599 1.88686 1.85878 1.92878 1.97703 1.93107 1.87943 1.85887 1.88391 1.05179 -3.02309 -1.01399 -1.14001 1.06830 3.07740 3.09385 -0.98104 1.02807 1.00743 -1.14833 3.12947 -3.05936 1.06807 -0.93732 -1.02091 3.10652 1.10113 1.18864 -3.00984 -0.90964 -1.03338 1.05132 -3.13166 -3.06528 -0.98057 1.11963 2.95821 0.84845 -1.18075 0.73787 -1.37189 2.88210 -1.26569 2.90773 0.87853 -2.77118 0.45383 -0.52879 2.69622 1.49254 -1.56563 1.05136 -1.12837 -3.13278 -3.07067 1.03278 -0.97162 -1.06633 3.03712 1.03272 -0.53686 2.68682 1.58773 -1.47177 -2.67943 0.54426 0.03948 -3.07362 3.09541 -0.01769 -2.29321 0.85764 -0.12422 3.02662 1.90605 -1.22629 0.03899 -3.08538 3.09702 -0.02736 0.23531 -2.93413 -2.92265 0.19109 -2.10003 2.11102 0.00683 1.05872 -1.01342 -3.11761 -3.13416 0.00318 -0.00206 3.13528 -0.00091 2.10786 -2.11025 -3.13867 -1.02989 1.03518 -2.07708 0.03353 2.15160 1.06050 -3.11208 -0.99401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003585 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.880891e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 2 3 5 16 4 6 17 7 18 19 8 20 21 22 23 24 10 25 11 26 27 9 28 10 12 29 13 30 31 32 33 14 15 34 35 36 37 38 39 1.5629 1.5523 1.5482 1.112 1.5525 1.5246 1.1156 1.5554 1.1092 1.1102 1.5227 1.1135 1.1064 1.1065 1.1062 1.1051 1.3648 1.0993 1.5165 1.1058 1.1112 1.3691 1.0985 1.4814 1.5166 1.0985 1.3649 1.1031 1.1077 1.108 1.1038 1.5215 1.5192 1.104 1.1086 1.1087 1.1086 1.1021 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 18 2 2 2 8 8 20 1 1 1 22 22 23 2 2 10 3 3 3 11 11 26 4 4 9 8 8 10 6 6 9 7 7 13 9 9 9 31 31 32 11 11 14 13 13 13 34 34 35 13 13 13 37 37 38 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 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 16 5 16 16 4 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 27 26 27 27 9 28 28 10 12 12 9 29 29 13 30 30 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 113.211 112.6381 105.7792 109.9922 107.1154 107.7187 114.1923 111.8884 106.6582 110.5472 107.3151 105.6921 115.5461 109.5616 107.9798 108.9617 108.4457 105.907 112.5053 109.8797 109.8149 108.4033 109.9913 106.0317 111.5832 110.5411 111.5209 107.3977 107.4832 108.1358 121.3596 117.8741 120.5915 112.9064 110.0592 107.4985 111.1876 109.0154 105.8551 121.5465 118.2215 120.0638 118.6468 123.107 118.2392 121.249 120.522 118.2097 128.6787 114.1301 117.1893 111.2441 111.0557 111.645 106.7273 107.9858 107.9755 120.7771 124.7786 114.4439 111.8348 111.084 111.0347 108.0632 108.1089 106.4988 110.5079 113.2762 110.6443 107.6828 106.5035 107.9422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 6 6 6 17 17 17 1 1 4 4 17 17 1 1 1 18 18 18 19 19 19 2 2 20 20 21 21 2 2 25 25 3 3 26 26 27 27 4 4 28 28 8 8 12 12 8 8 8 10 10 10 7 7 30 30 11 11 11 15 15 15 11 11 11 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 6 17 4 6 17 4 6 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 10 25 10 25 10 25 11 26 27 11 26 27 11 26 27 9 28 9 28 9 28 9 29 9 29 13 30 13 30 13 30 10 12 10 12 6 29 6 29 31 32 33 31 32 33 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 60.2982 -173.178 -58.0612 -65.2857 61.2382 176.3549 177.2944 -56.1818 58.935 57.7114 -65.7956 179.2995 -175.2984 61.1945 -53.7103 -58.4971 177.9958 63.091 68.1346 -172.419 -52.0829 -59.1753 60.2711 -179.3928 -175.5989 -56.1525 64.1836 169.4982 48.621 -67.6387 42.2801 -78.5971 165.1433 -72.5171 166.6057 50.3461 -158.7894 25.9896 -30.3102 154.4688 85.504 -89.717 60.225 -64.6642 -179.5037 -175.9531 59.1577 -55.6819 -61.1125 173.9983 59.1588 -30.7563 153.9563 90.9638 -84.3236 -153.5205 31.1921 2.2753 -176.1004 177.3675 -1.0083 -131.4076 49.1167 -7.1344 173.3899 109.1937 -70.282 2.2297 -176.7915 177.4316 -1.5895 13.4792 -168.1086 -167.4515 10.9607 -120.2587 121.0193 0.4519 60.7163 -58.0057 -178.5731 -179.5885 0.1722 -0.1264 179.6343 0.0116 120.8405 -120.8413 -179.7725 -58.9436 59.3746 -118.9617 1.9647 123.326 60.8125 -178.2612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562918 0.000000 1.552284 2.600890 0.000000 2.615677 1.552521 3.152778 0.000000 1.548240 2.588928 2.539680 3.188690 0.000000 2.558106 1.524636 3.945798 2.529109 3.087998 0.000000 2.628930 3.152625 1.555409 3.770018 3.966309 4.519320 0.000000 3.957342 2.557082 4.613025 1.522696 4.489025 2.859501 4.994562 0.000000 4.413292 2.927377 5.394016 2.524737 4.877697 2.480909 5.770317 1.369064 0.000000 3.814611 2.520496 5.098698 2.876373 4.201735 1.364789 5.589610 2.452255 1.481415 0.000000 3.145529 3.759383 2.560316 4.798252 4.521546 4.796115 1.516488 5.908062 6.414083 5.959295 0.000000 5.922697 4.421437 6.883317 3.943875 6.349529 3.826277 7.156853 2.538209 1.516577 2.573061 7.761642 0.000000 4.006999 4.229794 3.749358 5.362152 5.467190 5.011680 2.598053 6.202879 6.517780 6.037759 1.364915 7.716308 0.000000 5.053096 5.402389 4.951526 6.689994 6.375813 5.914096 3.970044 7.495627 7.636220 6.958848 2.510668 8.779974 1.521542 0.000000 4.584485 4.276470 4.432557 5.194131 6.124534 4.995937 3.179852 5.703938 5.976231 5.736381 2.556659 6.981098 1.519195 2.556574 0.000000 1.112030 2.150479 2.159217 3.526468 2.163707 2.717409 2.836237 4.702446 4.927127 4.075375 2.768236 6.383129 3.466946 4.258910 4.249642 0.000000 2.164922 1.115591 2.790496 2.164678 3.517976 2.118755 2.739808 2.881150 3.231412 2.958020 3.184759 4.591228 3.396739 4.643601 3.217513 2.425243 0.000000 2.189266 2.893857 1.109199 2.858946 2.785860 4.318747 2.184220 4.339582 5.330992 5.293086 3.500805 6.783440 4.653389 5.952955 5.128953 3.083641 3.223455 0.000000 2.169377 3.537937 1.110243 4.156069 2.700120 4.721208 2.178239 5.646647 6.381009 5.956560 2.806043 7.887504 4.125435 5.103029 5.090899 2.483400 3.786469 1.771440 0.000000 2.787231 2.196781 3.367819 1.113482 2.781290 2.937010 4.349263 2.151510 3.038050 3.280912 5.427925 4.396083 6.157460 7.437035 6.166685 3.807760 3.085867 2.899281 4.191804 0.000000 2.929446 2.190639 2.885688 1.106372 3.681935 3.472603 3.271630 2.166694 3.385813 3.892457 4.526196 4.683362 5.172292 6.610960 4.969421 3.877036 2.430762 2.372615 3.926835 1.773229 0.000000 2.209439 2.927686 2.797933 2.951199 1.106463 3.582845 4.290627 4.259038 4.852546 4.469595 5.144292 6.284962 6.159106 7.210141 6.693331 3.100810 3.919783 2.586437 3.037362 2.231405 3.351257 0.000000 2.196015 3.543619 2.790835 4.220639 1.106164 4.043381 4.231481 5.573859 5.971105 5.224149 4.622769 7.443044 5.677364 6.429007 6.565515 2.479413 4.339934 3.153280 2.486513 3.804650 4.575313 1.783193 0.000000 2.207628 2.800756 3.515115 3.481626 1.105107 2.709207 4.817115 4.508723 4.599170 3.705681 5.212278 5.981738 5.978183 6.772254 6.553221 2.546391 3.801500 3.799724 3.733033 3.047028 4.231213 1.783317 1.790494 0.000000 2.717529 2.258370 4.216925 3.504535 3.098766 1.099318 4.826455 3.957415 3.484945 2.144349 4.810698 4.706367 4.983973 5.636773 5.194961 2.477472 2.750398 4.787533 4.792705 3.786572 4.389557 3.855991 3.848404 2.538818 0.000000 2.928611 2.865756 2.195922 3.269850 4.349478 4.249993 1.105835 4.272896 5.088555 5.119126 2.175962 6.381315 2.772453 4.281693 2.778750 3.265384 2.223290 2.515892 3.096778 4.060555 2.680904 4.568856 4.849827 5.087512 4.757833 0.000000 3.549847 4.147418 2.166468 4.516847 4.705064 5.573265 1.111247 5.752283 6.664056 6.606697 2.152383 8.023939 3.230583 4.514006 3.807687 3.826742 3.771969 2.456086 2.471698 5.009853 3.816067 4.880486 4.838791 5.659671 5.908941 1.768955 0.000000 4.845414 3.526933 5.264484 2.259917 5.360158 3.956724 5.543747 1.098490 2.141919 3.460953 6.590035 2.766428 6.887110 8.250474 6.261192 5.658780 3.729567 4.817314 6.311902 2.753277 2.480812 4.974829 6.421964 5.465951 5.055215 4.727844 6.154940 0.000000 4.682887 3.525065 6.061044 3.958987 4.929483 2.142947 6.558273 3.422961 2.222572 1.098515 6.779663 2.751645 6.750422 7.507736 6.447701 4.786986 3.917841 6.318428 6.851005 4.262406 4.988000 5.269263 5.885006 4.242196 2.482205 6.123616 7.605739 4.342376 0.000000 3.387511 4.358455 2.792446 5.463363 4.513706 5.301484 2.210068 6.688412 7.165392 6.568071 1.103125 8.565376 2.110891 2.667540 3.528695 2.856997 3.991788 3.805335 2.593422 5.929863 5.252732 5.219931 4.349881 5.227032 5.136477 3.121250 2.613479 7.423610 7.333486 0.000000 6.330540 4.801995 7.306275 4.593506 6.923476 4.106277 7.398677 3.268113 2.178190 2.882648 7.828805 1.107730 7.589547 8.544180 6.731961 6.633182 4.760014 7.336098 8.319310 5.202563 5.284120 7.000870 7.988587 6.538426 4.869701 6.585505 8.303147 3.544042 2.863730 8.670928 0.000000 6.416553 5.014348 7.505705 4.565719 6.611617 4.197722 7.943912 3.270372 2.176062 2.860748 8.528541 1.108044 8.532903 9.533929 7.900434 6.864454 5.354341 7.399426 8.446720 4.796129 5.419052 6.526232 7.687947 6.091229 4.952544 7.251825 8.837836 3.536837 2.710524 9.254664 1.778024 0.000000 6.471794 4.967634 7.247128 4.193218 6.921766 4.649588 7.459955 2.674265 2.180235 3.510281 8.210768 1.103836 8.202277 9.366666 7.372385 7.046502 5.087646 7.005155 8.289641 4.636751 4.739036 6.715557 8.026836 6.674120 5.616388 6.602889 8.222841 2.438735 3.826581 9.070481 1.789034 1.789172 0.000000 5.079041 5.724368 4.926179 7.055171 6.237409 6.247674 4.147990 8.014680 8.188465 7.411105 2.634734 9.421462 2.187102 1.103995 3.515006 4.210070 5.134058 5.980021 4.836289 7.673583 6.992240 7.118904 6.101938 6.667530 5.850734 4.710001 4.610879 8.815205 7.952774 2.314506 9.265551 10.112150 10.043496 0.000000 6.041743 6.318399 5.790930 7.514495 7.406682 6.881581 4.626979 8.257080 8.432312 7.855177 3.247617 9.504611 2.181242 1.108642 2.829161 5.314093 5.469250 6.730181 5.945229 8.318708 7.336675 8.194105 7.459675 7.843300 6.666301 4.858752 4.992341 8.932124 8.408329 3.446825 9.204629 10.316349 10.030607 1.790780 0.000000 5.242306 5.421152 5.453206 6.802766 6.516838 5.647370 4.629599 7.460178 7.400235 6.603841 3.247095 8.451022 2.180639 1.108667 2.831675 4.353940 4.677394 6.472448 5.683614 7.567337 6.885129 7.419145 6.644185 6.736064 5.263837 4.816604 5.336151 8.278420 7.011306 3.447653 8.119582 9.149091 9.124791 1.791318 1.776614 0.000000 5.631243 5.344873 5.318640 6.157917 7.173946 6.083346 3.920759 6.603171 6.907294 6.759601 3.267640 7.812575 2.171837 2.833953 1.108560 5.300876 4.272479 5.964590 5.915013 7.150585 5.826167 7.713748 7.571013 7.643038 6.288834 3.528731 4.310621 7.054064 7.450523 4.157416 7.495316 8.776166 8.127463 3.840653 2.655631 3.208631 0.000000 4.257289 3.756976 4.014637 4.405288 5.794718 4.664550 2.782300 4.872682 5.314402 5.307647 2.735674 6.326905 2.201341 3.525036 1.102122 4.195068 2.678617 4.513279 4.837120 5.420182 4.061928 6.203439 6.352290 6.278530 5.085784 2.050018 3.391150 5.322539 6.135342 3.827109 6.181084 7.296907 6.601582 4.370839 3.853667 3.841040 1.784879 0.000000 4.806121 4.291502 4.995583 5.317489 6.293667 4.674462 3.967208 5.621514 5.638398 5.284178 3.292164 6.520917 2.173401 2.806194 1.108344 4.370070 3.240928 5.724367 5.694216 6.312777 5.301143 6.933199 6.808466 6.539971 4.800754 3.518659 4.746750 6.253948 5.850637 4.177668 6.136108 7.398732 7.013510 3.823587 3.157618 2.627896 1.776344 1.787653 0.000000 0.7938536 0.3163056 0.2697705 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8870 LenP2D= 28822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.43D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.694094465833 -584.832368179715 -0.138273713882 -585.099903224967 -0.267535045253 -585.098109818266 0.001793406701 -585.103764346579 -0.005654528313 -585.104301708214 -0.000537361635 -585.104311222944 -0.000009514730 -585.104315163398 -0.000003940454 -585.104310714989 0.000004448410 -585.104311219936 -0.000000504947 -585.104311172146 0.000000047790 -585.104311247988 -0.000000075841 -585.104311253259 -0.000000005271 -585.104311253399 -0.000000000140 -585.104311253402 -0.000000000003 -585.104311253416 -0.000000000014 -585.104311253 16 5.827058608424e+02 -3.362227458400e+03 1.191710125937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12254922e-01 6.35153941e-02 2.41480373e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002592301 -0.010789590 0.003193079 0.005330876 0.001745112 0.001143500 -0.006708223 -0.003414780 -0.005574369 0.004244429 0.012463234 0.005304477 -0.007422258 -0.009910647 -0.008767451 -0.011691654 -0.004330766 -0.002455963 -0.002488724 0.000814663 -0.000442810 -0.007163133 -0.002440738 0.011571752 0.015408660 0.005237191 -0.001055889 0.007144126 0.005752842 -0.008045298 0.005212349 -0.007519415 0.006098393 0.003336916 0.000119253 0.005136902 -0.003765714 0.005242381 -0.003294903 -0.000799629 -0.002798444 -0.000451887 0.001957890 -0.002050667 0.002363326 -0.006084722 0.004321709 -0.003062189 -0.006716878 0.006430003 0.003684156 0.006654145 -0.001697945 0.003690950 -0.003392409 -0.005642984 -0.003769685 -0.002545518 -0.011118581 -0.002788568 -0.004365338 -0.002107871 0.005985144 0.005639783 -0.001088752 0.005884483 -0.004384727 -0.006281263 -0.001886349 0.005268891 0.004446553 -0.003418781 -0.006820607 -0.001468650 -0.006433100 0.003318316 0.008283361 0.003257576 -0.002938050 -0.005212038 0.007028097 0.004406886 -0.000560580 0.007218087 0.004812180 0.003997872 -0.006379921 -0.003886523 -0.005651828 -0.004924297 0.001523406 0.007369713 -0.003365881 0.005752630 -0.000756001 -0.005956369 0.002251342 -0.000467798 0.005468000 -0.001850979 -0.005294303 -0.001938571 -0.006038284 0.006742054 0.000985842 0.001166830 0.006905164 -0.005993466 -0.004718553 0.006743309 0.001737730 0.004745551 -0.003005413 0.004927341 0.003014417 0.006994639 -0.004673088 0.015408660 0.005417048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.115998346088 -585.116154876472 -0.000156530384 -585.116153407729 0.000001468743 -585.116211212682 -0.000057804953 -585.116211300312 -0.000000087630 -585.116211482228 -0.000000181917 -585.116211603219 -0.000000120990 -585.116211619599 -0.000000016380 -585.116211619640 -0.000000000041 -585.116211619731 -0.000000000091 -585.116211619742 -0.000000000011 -585.116211620 11 5.817654809237e+02 -3.331285058409e+03 1.176800154936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.901645 -9.898639 -9.895204 -9.892862 -9.890771 -9.889502 -9.888919 -9.888175 -9.886459 -9.885642 -9.884581 -9.883432 -9.883066 -9.882695 -9.873140 -0.760310 -0.733883 -0.716612 -0.680361 -0.659303 -0.655012 -0.617286 -0.604796 -0.599451 -0.554725 -0.540779 -0.515600 -0.485423 -0.457486 -0.429214 -0.421557 -0.411440 -0.396952 -0.389292 -0.379794 -0.378341 -0.367778 -0.363377 -0.357692 -0.351041 -0.347244 -0.333197 -0.332169 -0.330844 -0.320297 -0.316002 -0.309003 -0.299670 -0.298490 -0.287812 -0.276225 -0.271944 -0.263017 -0.255083 -0.245551 -0.193837 -0.171308 -0.046562 -0.001448 0.044459 0.078997 0.085364 0.098187 0.104702 0.112296 0.113488 0.114818 0.117634 0.129630 0.134844 0.140960 0.145486 0.150658 0.154820 0.156667 0.159595 0.165944 0.168167 0.173152 0.178033 0.182921 0.184608 0.189170 0.193268 0.199088 0.204839 0.207920 0.213088 0.215646 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15.958101 15.956711 15.958024 15.959014 15.955300 15.957501 15.955355 15.957166 15.955828 15.957749 15.956197 15.956280 15.956264 15.956535 15.956640 1.379443 1.410665 1.422272 1.425210 1.538897 1.392554 1.350037 1.445149 1.447559 1.420287 1.398379 1.395610 1.287938 1.194503 1.066020 1.046697 1.047796 1.115451 1.121783 1.072259 0.954103 1.007712 1.050326 1.006174 1.189567 1.051667 1.018986 1.108532 1.112872 1.142742 1.158345 1.187343 1.295502 1.252594 1.255045 1.268714 1.285201 1.369963 1.287363 1.162176 1.179999 1.206644 1.337031 1.403985 1.379335 1.098448 1.039245 1.051083 1.078988 1.019290 1.090240 1.040916 1.079588 0.988317 1.036268 1.083733 1.007076 1.135477 1.100471 1.161079 1.182052 1.062684 1.133385 1.102620 1.054062 1.105273 0.987373 1.211061 1.151143 1.272035 1.032488 1.227698 1.306574 1.143478 1.220773 1.276139 1.343856 1.333937 1.298454 1.432047 1.376813 1.498028 1.410427 1.168900 1.441559 1.411736 1.508437 1.262502 1.469843 1.292452 1.608681 1.507118 1.555216 1.381388 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38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.064844 -0.092370 -0.444563 -0.489153 -0.758226 -0.260217 -0.483765 -0.464258 0.442599 -0.369154 -0.320599 -0.819417 0.379727 -0.792268 -0.800392 0.226189 0.249516 0.231005 0.195396 0.223017 0.212438 0.214411 0.209257 0.243841 0.233150 0.211661 0.205065 0.223012 0.228083 0.222793 0.224662 0.223148 0.221706 0.229477 0.217345 0.216436 0.221973 0.229626 0.223691 0.00000 -9.88950 -9.88892 -9.88817 -9.88646 -9.88564 -9.88458 -9.88343 -9.88307 -9.88269 -9.87314 -0.76031 -0.73388 -0.71661 -0.68036 -0.65930 -0.65501 -0.61729 -0.60480 -0.59945 -0.55472 -0.54078 -0.51560 -0.48542 -0.45749 -0.42921 -0.42156 -0.41144 -0.39695 -0.38929 -0.37979 -0.37834 -0.36778 -0.36338 -0.35769 -0.35104 -0.34724 -0.33320 -0.33217 -0.33084 -0.32030 -0.31600 -0.30900 -0.29967 -0.29849 -0.28781 -0.27622 -0.27194 -0.26302 -0.25508 -0.24555 -0.19384 -0.17131 -0.04656 -0.00145 0.04446 0.07900 0.08536 0.09819 0.10470 0.11230 0.11349 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22.65529 22.65695 22.67833 22.69057 22.70489 22.72518 22.75830 22.77124 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90164 -9.89864 -9.89520 -9.89286 -9.89077 -9.88950 -9.88892 -9.88817 -9.88646 -9.88564 -9.88458 -9.88343 -9.88307 -9.88269 -9.87314 -0.76031 -0.73388 -0.71661 -0.68036 -0.65930 -0.65501 -0.61729 -0.60480 -0.59945 -0.55472 -0.54078 -0.51560 -0.48542 -0.45749 -0.42921 -0.42156 -0.41144 -0.39695 -0.38929 -0.37979 -0.37834 -0.36778 -0.36338 -0.35769 -0.35104 -0.34724 -0.33320 -0.33217 -0.33084 -0.32030 -0.31600 -0.30900 -0.29967 -0.29849 -0.28781 -0.27622 -0.27194 -0.26302 -0.25508 -0.24555 -0.19384 -0.17131 -0.04656 -0.00145 0.04446 0.07900 0.08536 0.09819 0.10470 0.11230 0.11349 0.11482 0.11763 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-0.000006393 -0.000000150 180.16049999999996 AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000092776 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20168.inp" -scrdir="/scratch/" chk=000092776-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 000092776 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000369 0.000077 0.087439 0.027728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.121755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.6032168783 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562919 0.000000 1.552284 2.600891 0.000000 2.615677 1.552522 3.152778 0.000000 1.548240 2.588929 2.539680 3.188690 0.000000 2.558106 1.524636 3.945798 2.529110 3.087998 0.000000 2.628930 3.152625 1.555409 3.770018 3.966309 4.519320 0.000000 3.957343 2.557082 4.613025 1.522696 4.489026 2.859502 4.994563 0.000000 4.413292 2.927377 5.394015 2.524737 4.877697 2.480910 5.770317 1.369065 0.000000 3.814610 2.520495 5.098697 2.876373 4.201735 1.364789 5.589610 2.452255 1.481414 0.000000 3.145529 3.759383 2.560316 4.798251 4.521546 4.796115 1.516488 5.908062 6.414083 5.959294 0.000000 5.922697 4.421436 6.883317 3.943875 6.349529 3.826277 7.156854 2.538208 1.516577 2.573061 7.761641 0.000000 4.006999 4.229794 3.749358 5.362152 5.467190 5.011679 2.598054 6.202880 6.517780 6.037759 1.364915 7.716308 0.000000 5.053096 5.402389 4.951527 6.689994 6.375812 5.914095 3.970044 7.495627 7.636219 6.958847 2.510668 8.779973 1.521542 0.000000 4.584485 4.276470 4.432557 5.194131 6.124533 4.995937 3.179852 5.703938 5.976231 5.736381 2.556659 6.981097 1.519195 2.556574 0.000000 1.112030 2.150479 2.159218 3.526468 2.163707 2.717409 2.836238 4.702446 4.927127 4.075375 2.768236 6.383129 3.466946 4.258910 4.249642 0.000000 2.164922 1.115590 2.790496 2.164678 3.517975 2.118755 2.739808 2.881151 3.231412 2.958020 3.184759 4.591228 3.396738 4.643600 3.217513 2.425242 0.000000 2.189266 2.893857 1.109198 2.858946 2.785859 4.318747 2.184219 4.339582 5.330992 5.293085 3.500804 6.783439 4.653388 5.952955 5.128952 3.083641 3.223454 0.000000 2.169378 3.537938 1.110244 4.156069 2.700120 4.721209 2.178240 5.646648 6.381009 5.956560 2.806043 7.887504 4.125436 5.103029 5.090899 2.483400 3.786469 1.771441 0.000000 2.787231 2.196781 3.367819 1.113482 2.781290 2.937011 4.349263 2.151510 3.038050 3.280911 5.427924 4.396082 6.157459 7.437034 6.166684 3.807760 3.085867 2.899281 4.191804 0.000000 2.929446 2.190639 2.885688 1.106372 3.681935 3.472604 3.271630 2.166694 3.385814 3.892457 4.526196 4.683362 5.172292 6.610960 4.969420 3.877036 2.430762 2.372615 3.926836 1.773229 0.000000 2.209439 2.927686 2.797932 2.951199 1.106463 3.582845 4.290627 4.259038 4.852546 4.469594 5.144291 6.284962 6.159105 7.210140 6.693330 3.100809 3.919783 2.586436 3.037362 2.231405 3.351257 0.000000 2.196014 3.543619 2.790835 4.220639 1.106164 4.043381 4.231481 5.573859 5.971105 5.224149 4.622769 7.443043 5.677364 6.429006 6.565515 2.479413 4.339934 3.153280 2.486513 3.804650 4.575313 1.783192 0.000000 2.207627 2.800756 3.515115 3.481626 1.105107 2.709207 4.817116 4.508723 4.599170 3.705681 5.212278 5.981738 5.978184 6.772254 6.553220 2.546391 3.801499 3.799724 3.733033 3.047027 4.231212 1.783316 1.790495 0.000000 2.717530 2.258370 4.216925 3.504536 3.098766 1.099318 4.826456 3.957416 3.484945 2.144349 4.810699 4.706367 4.983974 5.636773 5.194961 2.477472 2.750399 4.787533 4.792706 3.786572 4.389558 3.855992 3.848404 2.538818 0.000000 2.928611 2.865755 2.195923 3.269850 4.349478 4.249993 1.105836 4.272896 5.088555 5.119125 2.175962 6.381315 2.772453 4.281693 2.778749 3.265384 2.223290 2.515892 3.096778 4.060555 2.680904 4.568856 4.849826 5.087512 4.757833 0.000000 3.549847 4.147418 2.166468 4.516847 4.705064 5.573266 1.111246 5.752283 6.664056 6.606697 2.152383 8.023938 3.230583 4.514006 3.807686 3.826742 3.771969 2.456086 2.471698 5.009853 3.816067 4.880486 4.838791 5.659672 5.908941 1.768955 0.000000 4.845414 3.526934 5.264484 2.259918 5.360158 3.956725 5.543748 1.098489 2.141920 3.460953 6.590035 2.766428 6.887110 8.250474 6.261192 5.658780 3.729568 4.817314 6.311903 2.753277 2.480812 4.974829 6.421964 5.465951 5.055215 4.727844 6.154940 0.000000 4.682886 3.525064 6.061043 3.958987 4.929483 2.142947 6.558273 3.422961 2.222571 1.098515 6.779662 2.751645 6.750422 7.507735 6.447701 4.786985 3.917841 6.318428 6.851005 4.262405 4.988000 5.269263 5.885005 4.242195 2.482205 6.123615 7.605739 4.342376 0.000000 3.387511 4.358455 2.792447 5.463363 4.513705 5.301484 2.210068 6.688413 7.165392 6.568070 1.103126 8.565376 2.110891 2.667540 3.528695 2.856997 3.991788 3.805335 2.593422 5.929862 5.252732 5.219931 4.349881 5.227032 5.136478 3.121251 2.613479 7.423610 7.333485 0.000000 6.330540 4.801994 7.306275 4.593506 6.923476 4.106277 7.398678 3.268113 2.178190 2.882648 7.828804 1.107729 7.589547 8.544180 6.731960 6.633182 4.760015 7.336098 8.319310 5.202563 5.284120 7.000870 7.988587 6.538426 4.869701 6.585505 8.303147 3.544042 2.863730 8.670928 0.000000 6.416553 5.014348 7.505705 4.565719 6.611617 4.197722 7.943913 3.270372 2.176062 2.860748 8.528542 1.108045 8.532903 9.533929 7.900435 6.864454 5.354342 7.399426 8.446721 4.796129 5.419053 6.526233 7.687947 6.091229 4.952545 7.251825 8.837837 3.536837 2.710524 9.254664 1.778024 0.000000 6.471794 4.967634 7.247127 4.193218 6.921766 4.649588 7.459956 2.674265 2.180235 3.510281 8.210767 1.103836 8.202277 9.366665 7.372385 7.046501 5.087647 7.005154 8.289642 4.636750 4.739036 6.715557 8.026836 6.674120 5.616388 6.602889 8.222841 2.438735 3.826581 9.070481 1.789034 1.789173 0.000000 5.079041 5.724368 4.926179 7.055171 6.237409 6.247673 4.147990 8.014680 8.188464 7.411105 2.634733 9.421461 2.187102 1.103995 3.515005 4.210070 5.134057 5.980020 4.836289 7.673583 6.992240 7.118903 6.101938 6.667530 5.850734 4.710001 4.610878 8.815205 7.952774 2.314505 9.265551 10.112151 10.043496 0.000000 6.041743 6.318399 5.790931 7.514495 7.406682 6.881581 4.626979 8.257080 8.432312 7.855177 3.247617 9.504611 2.181242 1.108643 2.829162 5.314093 5.469250 6.730181 5.945229 8.318708 7.336675 8.194105 7.459674 7.843300 6.666301 4.858752 4.992341 8.932125 8.408329 3.446825 9.204629 10.316349 10.030607 1.790781 0.000000 5.242306 5.421152 5.453207 6.802766 6.516838 5.647370 4.629600 7.460179 7.400235 6.603840 3.247095 8.451022 2.180640 1.108667 2.831676 4.353940 4.677394 6.472448 5.683614 7.567337 6.885129 7.419145 6.644185 6.736064 5.263837 4.816604 5.336150 8.278421 7.011305 3.447653 8.119582 9.149092 9.124791 1.791318 1.776615 0.000000 5.631243 5.344873 5.318641 6.157917 7.173946 6.083346 3.920759 6.603171 6.907294 6.759600 3.267640 7.812574 2.171837 2.833953 1.108560 5.300876 4.272479 5.964590 5.915014 7.150585 5.826168 7.713748 7.571013 7.643038 6.288834 3.528731 4.310621 7.054064 7.450523 4.157417 7.495316 8.776166 8.127463 3.840653 2.655631 3.208632 0.000000 4.257288 3.756975 4.014637 4.405288 5.794717 4.664550 2.782300 4.872682 5.314402 5.307646 2.735673 6.326904 2.201341 3.525035 1.102121 4.195067 2.678616 4.513279 4.837120 5.420181 4.061928 6.203438 6.352289 6.278529 5.085784 2.050018 3.391149 5.322539 6.135341 3.827109 6.181083 7.296908 6.601582 4.370838 3.853667 3.841040 1.784880 0.000000 4.806121 4.291501 4.995583 5.317489 6.293667 4.674462 3.967208 5.621515 5.638397 5.284177 3.292163 6.520916 2.173401 2.806193 1.108345 4.370070 3.240928 5.724366 5.694216 6.312776 5.301143 6.933199 6.808466 6.539971 4.800754 3.518659 4.746749 6.253948 5.850636 4.177668 6.136107 7.398733 7.013510 3.823587 3.157618 2.627896 1.776344 1.787652 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:14,15,12,5,7,11,3,10,8,6,4,13,9,1,2/E:(1,2)/CRV:6.3,8.3,9.3,10.3,12.3,13.3/rA:39CCCCCC3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s8;s6s9;s7;s9;s11;s13;s13;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s7;s7;s8;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7938536 0.3163057 0.2697705 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= 9591 NPrTT= 47358 LenC2= 8870 LenP2D= 28822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.43D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.737389607146 -584.865296464151 -0.127906857005 -585.112080515498 -0.246784051347 -585.108470875391 0.003609640107 -585.115633161606 -0.007162286215 -585.115967572391 -0.000334410785 -585.115974171084 -0.000006598693 -585.116260727037 -0.000286555953 -585.116260187488 0.000000539549 -585.116261114365 -0.000000926877 -585.116261226348 -0.000000111983 -585.116261233831 -0.000000007483 -585.116261234980 -0.000000001148 -585.116261235098 -0.000000000118 -585.116261235104 -0.000000000006 -585.116261235 15 5.817652705308e+02 -3.331284743444e+03 1.176799994799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026015. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.03D+02 8.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 5.16D+01 2.75D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.01D-01 3.50D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.94D-05 4.38D-04. 46 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 9.33D-10 2.61D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 3.43D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.984 -12.230 162.070 -6.290 -7.740 143.179 255.980 -26.056 277.237 -15.591 -27.808 269.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465.100S 2017-06-19T19:14:30.000+02:00 -9.90165 -9.89864 -9.89522 -9.89287 -9.89078 -9.88950 -9.88892 -9.88819 -9.88647 -9.88564 -9.88458 -9.88343 -9.88307 -9.88269 -9.87314 -0.76032 -0.73388 -0.71661 -0.68036 -0.65931 -0.65501 -0.61729 -0.60480 -0.59945 -0.55473 -0.54078 -0.51560 -0.48543 -0.45749 -0.42922 -0.42156 -0.41144 -0.39695 -0.38929 -0.37979 -0.37834 -0.36778 -0.36338 -0.35769 -0.35104 -0.34724 -0.33320 -0.33217 -0.33085 -0.32030 -0.31600 -0.30900 -0.29967 -0.29849 -0.28781 -0.27622 -0.27194 -0.26302 -0.25509 -0.24555 -0.19384 -0.17131 -0.04656 -0.00145 0.04446 0.07900 0.08537 0.09818 0.10470 0.11229 0.11349 0.11482 0.11763 0.12963 0.13484 0.14096 0.14549 0.15065 0.15482 0.15666 0.15959 0.16594 0.16816 0.17315 0.17803 0.18292 0.18460 0.18917 0.19327 0.19909 0.20484 0.20792 0.21309 0.21564 0.22216 0.23177 0.23639 0.24293 0.24808 0.25706 0.26247 0.26556 0.26947 0.27015 0.28816 0.29534 0.31141 0.32158 0.32962 0.33973 0.34167 0.34721 0.35092 0.35922 0.36277 0.37215 0.37291 0.37971 0.38287 0.38573 0.39828 0.40476 0.41288 0.41994 0.42795 0.44480 0.44765 0.46139 0.46922 0.47952 0.48454 0.49756 0.50403 0.51213 0.52991 0.54276 0.54993 0.56110 0.57268 0.57387 0.62322 0.63533 0.64934 0.66261 0.67186 0.70058 0.73757 0.76323 0.79616 0.81390 0.84205 0.88053 0.89367 0.90628 0.92707 0.95216 0.95836 0.96634 0.98692 0.99070 1.01975 1.02982 1.05345 1.05845 1.06561 1.07698 1.07942 1.08580 1.10222 1.10973 1.12816 1.14375 1.15079 1.16460 1.18578 1.19208 1.21819 1.23543 1.25931 1.28131 1.30165 1.32999 1.33900 1.34542 1.37142 1.41318 1.44117 1.54327 22.37938 22.40746 22.54325 22.55281 22.61021 22.61940 22.63452 22.65528 22.65695 22.67832 22.69057 22.70489 22.72517 22.75830 22.77123 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.033302 -0.089547 -0.444424 -0.499144 -0.754884 -0.225213 -0.466726 -0.418911 0.417121 -0.359489 -0.295514 -0.813609 0.370955 -0.786221 -0.792509 0.210336 0.233062 0.209969 0.189477 0.221159 0.211835 0.208405 0.207813 0.234979 0.222088 0.203733 0.201039 0.218824 0.217611 0.210965 0.224163 0.221376 0.221199 0.226489 0.215065 0.215780 0.220389 0.225614 0.220047 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 C C C C C C C C C C C C C C C 0.177034 0.143514 -0.044978 -0.066151 -0.103687 -0.003125 -0.061954 -0.200087 0.417121 -0.141879 -0.084549 -0.146869 0.370955 -0.128887 -0.126458 0.00000 -1.66447248e-01 -1.06575724e-01 -1.58413875e-02 1.72984111e+02 -1.22301330e+01 1.62069977e+02 -6.28970276e+00 -7.74009879e+00 1.43179479e+02 -15.8930 -0.0003 0.0005 0.0006 4.6757 8.9863 15.2626 34.5538 45.8360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8632 34.3919 45.8038 56.1463 96.3073 128.7009 134.2329 162.9004 167.9701 198.5740 204.6426 225.8827 231.2048 257.4513 288.8297 294.7337 321.5928 336.2997 383.4444 388.8250 432.4332 460.7750 491.0868 509.4768 530.1445 579.3765 597.5207 661.8610 739.2393 764.0592 774.2404 799.3600 811.0562 844.6123 870.7939 914.4089 924.0099 946.0490 951.3919 957.5325 958.5632 975.5576 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