Gaussian 09 GINC-KIMIK2065 CBGUSER 000135294 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2447999999998 0 1 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22763.inp" -scrdir="/scratch/" chk=000135294.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 000135294 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 6 30 6 9 9 6 8 15 9 11 12 10 13 14 16 17 20 21 13 25 14 26 27 28 18 29 19 31 32 33 34 19 35 36 22 37 23 38 24 39 24 40 41 1.3415 1.3601 1.0134 1.3128 1.3652 1.3344 1.4401 1.3975 1.3972 1.436 1.3949 1.395 1.4469 1.3946 1.3949 1.395 1.4952 1.395 1.395 1.3949 1.0871 1.3948 1.0873 1.0876 1.0875 1.3949 1.0873 1.3948 1.0868 1.0964 1.0948 1.095 1.3948 1.0861 1.0861 1.3949 1.0875 1.395 1.0875 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 1 6 6 8 9 9 11 1 1 2 10 10 13 4 4 16 2 2 3 7 7 20 5 5 13 5 5 14 7 7 11 7 7 12 4 4 18 8 8 19 8 8 8 32 32 33 15 15 19 16 16 18 10 10 22 10 10 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 30 30 9 9 8 15 15 11 12 12 2 4 4 13 14 14 16 17 17 3 5 5 20 21 21 13 25 25 14 26 26 11 27 27 12 28 28 18 29 29 19 31 31 32 33 34 33 34 34 19 35 35 18 36 36 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 111.2139 118.851 129.9319 102.3734 100.9201 121.2542 119.0977 119.6481 120.0035 119.9983 119.9982 109.6606 123.054 127.2854 119.9948 119.9913 120.0138 120.1672 121.3615 118.4713 115.832 121.5629 122.6051 119.992 120.0105 119.9976 120.0033 122.0642 117.9325 119.9946 121.7363 118.2691 119.9949 120.9268 119.0783 119.9952 120.9301 119.0747 120.1785 121.8212 117.9961 120.0015 121.0174 118.9811 111.2694 110.8136 111.3505 106.8451 106.0968 110.2724 120.0035 120.0243 119.9719 120.0013 120.0156 119.983 120.005 120.9474 119.0476 119.9925 120.9492 119.0583 119.9924 120.0099 119.9977 119.9996 120.0054 119.9951 120.013 119.9978 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 30 3 3 30 30 9 9 6 6 1 1 8 8 15 15 6 6 15 15 6 6 8 8 11 11 12 12 9 9 12 12 9 9 11 11 13 13 14 14 10 10 14 14 10 10 13 13 4 4 17 17 4 4 4 16 16 16 7 7 21 21 7 7 20 20 5 5 25 25 5 5 26 26 4 4 29 29 8 8 31 31 15 15 35 35 10 10 37 37 10 10 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 6 6 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 9 2 4 2 4 1 4 3 5 2 5 1 2 1 2 16 17 16 17 18 29 18 29 2 3 2 3 13 25 13 25 14 26 14 26 20 21 20 21 11 27 11 27 12 28 12 28 19 31 19 31 32 33 34 32 33 34 22 37 22 37 23 38 23 38 7 27 7 27 7 28 7 28 19 35 19 35 18 36 18 36 16 36 16 36 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 0.0072 179.4212 0.0123 -179.9631 -179.3183 0.7063 -0.0251 179.9489 0.0324 179.9902 -0.0249 -179.9821 -150.0217 30.0075 29.976 -149.9948 179.9855 -0.0011 -0.0122 -179.9988 -179.9886 0.7791 0.0092 -179.2232 -179.9624 -0.0075 0.0317 179.9866 -179.9991 -0.0006 0.0068 -179.9947 179.998 -0.0107 -0.0079 179.9835 -89.9696 90.0051 90.0269 -89.9984 -179.993 -0.0023 0.0106 -179.9988 179.9918 0.0063 -0.0117 -179.9972 0.0113 179.9131 179.9983 -0.0999 170.8946 -70.3775 52.7553 -9.0923 109.6357 -127.2315 179.9867 -0.0203 0.012 -179.9951 -179.9824 0.0135 -0.0076 179.9882 -0.0081 -179.999 179.9933 0.0025 0.0104 179.9962 -179.9813 0.0045 -0.0052 -179.82 179.256 -0.5587 -0.0073 179.9251 -179.9111 0.0213 0.0043 -179.9281 179.8191 -0.1132 -0.0136 179.9922 179.9934 -0.0009 0.0049 -179.9996 -179.991 0.0045 0.0108 -179.994 -179.995 0.0003 -0.0065 179.9983 179.998 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12457 LenP2D= 39226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00564 0.00894 0.01241 0.01498 0.01627 0.01742 0.01953 0.01972 0.01982 0.01999 0.02054 0.02108 0.02138 0.02145 0.02151 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02167 0.02193 0.02221 0.02333 0.04739 0.05132 0.06106 0.07203 0.10381 0.14843 0.15600 0.15719 0.15933 0.15988 0.15993 0.15996 0.15999 0.16000 0.16000 0.16002 0.16007 0.16014 0.16024 0.16074 0.16109 0.21707 0.21864 0.21985 0.22000 0.22128 0.22309 0.22969 0.23554 0.23825 0.24256 0.24695 0.24919 0.24958 0.25036 0.25974 0.28487 0.30607 0.32856 0.33562 0.34199 0.34241 0.34404 0.34917 0.35094 0.35105 0.35127 0.35137 0.35144 0.35172 0.35260 0.35267 0.35272 0.35278 0.35337 0.35708 0.36890 0.40185 0.40393 0.42131 0.42149 0.42176 0.42431 0.42917 0.43891 0.44704 0.45174 0.45674 0.46057 0.46282 0.46375 0.46438 0.46473 0.46478 0.46487 0.46528 0.46594 0.46766 0.49622 0.50365 0.53625 0.60021 0.68383 RFO step: Lambda=-6.12495251D-08. 1 2 3 0.00166339 0.00000129 0.00000000 0.00000078 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.62498 2.62991 1.92293 2.57132 2.64164 2.59626 2.78097 2.70772 2.69289 2.77445 2.68433 2.68241 2.81635 2.69125 2.68940 2.68027 2.86533 2.68936 2.68947 2.65673 2.06878 2.65856 2.06817 2.07055 2.07061 2.65975 2.07289 2.66757 2.07158 2.08524 2.08583 2.08681 2.67039 2.06932 2.07011 2.66631 2.07099 2.66632 2.07114 2.67292 2.07097 2.67284 2.07099 2.07042 1.94949 2.07770 2.25449 1.82971 1.77754 2.13048 2.06540 2.08728 2.11247 2.09632 2.07440 1.88200 2.14950 2.25152 2.11368 2.11465 2.05485 2.05726 2.14432 2.08160 1.98603 2.15333 2.14383 2.11186 2.11204 2.05929 2.10126 2.07828 2.10360 2.10188 2.07091 2.11036 2.11728 2.08503 2.08039 2.11669 2.08529 2.08076 2.11879 2.09005 2.07360 2.13285 2.06570 2.08464 1.92868 1.93834 1.95141 1.90243 1.90063 1.83968 2.08211 2.09668 2.10431 2.08796 2.09503 2.10017 2.11256 2.08570 2.08444 2.11259 2.08615 2.08397 2.09972 2.08882 2.09460 2.09967 2.08888 2.09458 2.08254 2.10028 2.10037 0.00238 3.09031 0.00144 -3.12193 -3.07963 0.08019 -0.00456 3.11740 0.00653 -3.13609 -0.00548 3.13713 -2.71439 0.44952 0.42041 -2.69886 3.11955 -0.01900 -0.01517 3.12947 -3.11816 0.06553 0.01682 -3.08268 3.13956 -0.00314 -0.00119 3.13929 -3.14137 -0.01022 -0.00061 3.13054 -3.14059 -0.00787 0.00183 3.13454 -2.57461 0.56698 0.56619 -2.57540 -3.14109 0.03435 0.00127 -3.10647 -3.14086 0.03287 -0.00003 -3.10949 0.00386 -3.13632 -3.14067 0.00234 3.01372 -1.15592 0.89363 -0.12479 1.98876 -2.24488 -3.14115 0.03414 0.00045 -3.10745 -3.14078 0.03431 0.00081 -3.10728 -0.00095 3.10687 -3.13195 -0.02413 -0.00152 3.10802 -3.13403 -0.02449 -0.00646 -3.13425 3.09342 -0.03436 0.00639 3.14067 -3.13663 -0.00235 -0.00511 -3.13937 3.12261 -0.01165 -0.00121 -3.13193 3.10672 -0.02401 -0.00133 -3.13235 3.10681 -0.02421 0.00070 -3.14079 3.13139 -0.01010 0.00055 -3.14114 3.13154 -0.01015 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00056 0.00048 0.00038 0.00090 -0.00033 0.00003 0.00001 0.00036 0.00000 0.00018 -0.00033 -0.00015 0.00050 0.00013 0.00036 -0.00001 0.00037 -0.00009 0.00028 -0.00019 0.00008 -0.00019 0.00019 -0.00008 0.00009 0.00021 -0.00013 0.00000 -0.00013 -0.00026 0.00015 0.00002 0.00028 0.00022 -0.00007 -0.00013 0.00037 0.00030 0.00020 0.00013 -0.00024 -0.00021 -0.00018 -0.00015 -0.00008 -0.00011 -0.00001 -0.00004 -0.00022 0.00027 0.00002 0.00007 0.00009 0.00000 -0.00003 -0.00021 0.00007 0.00011 -0.00014 -0.00019 0.00034 0.00002 0.00005 -0.00003 0.00015 0.00006 -0.00002 0.00015 0.00000 0.00015 0.00001 -0.00006 -0.00008 0.00002 0.00002 0.00003 0.00000 0.00012 -0.00006 0.00001 0.00010 0.00001 0.00001 0.00005 -0.00008 0.00009 -0.00004 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00006 0.00002 0.00008 0.00011 -0.00008 -0.00003 -0.00001 0.00006 -0.00005 -0.00011 0.00004 0.00007 -0.00005 0.00030 -0.00025 0.00022 -0.00023 0.00001 -0.00002 0.00006 -0.00003 0.00013 0.00006 -0.00019 0.00002 0.00043 -0.00044 0.00006 0.00046 -0.00052 0.00013 0.00021 -0.00035 0.00009 0.00033 -0.00044 -0.00011 0.00019 -0.00008 -0.00014 0.00014 0.00000 -0.00005 -0.00002 -0.00005 -0.00007 -0.00026 0.00047 0.00010 -0.00008 -0.00001 -0.00004 -0.00001 0.00005 0.00013 0.00019 -0.00033 0.00010 0.00013 -0.00024 -0.00001 -0.00006 0.00007 0.00002 -0.00009 0.00007 -0.00005 0.00002 0.00003 0.00004 -0.00076 -0.00011 -0.00033 0.00078 0.00057 0.00014 0.00036 -0.00012 -0.00017 0.00005 0.00010 0.00247 0.00221 0.00219 0.00193 -0.00036 -0.00008 -0.00008 0.00020 0.00030 0.00029 0.00003 0.00002 -0.00150 -0.00155 -0.00151 -0.00156 -0.00019 0.00001 -0.00018 0.00001 -0.00028 -0.00016 -0.00029 -0.00017 -0.00192 -0.00231 -0.00188 -0.00226 -0.00038 0.00001 -0.00042 -0.00003 -0.00010 0.00042 -0.00006 0.00046 0.00001 0.00021 -0.00025 -0.00006 -0.00040 -0.00054 0.00000 -0.00012 -0.00026 0.00028 -0.00036 0.00002 0.00001 0.00039 0.00003 0.00019 -0.00034 -0.00018 0.00054 0.00017 0.00034 -0.00003 0.00041 -0.00009 0.00028 -0.00022 0.00007 -0.00015 0.00009 -0.00013 0.00009 0.00019 -0.00011 -0.00001 -0.00013 -0.00023 0.00009 -0.00001 0.00028 0.00021 -0.00009 -0.00016 0.00038 0.00029 0.00023 0.00014 -0.00024 -0.00022 -0.00017 -0.00015 -0.00009 -0.00011 0.00001 -0.00002 2.62476 2.63018 1.92296 2.57140 2.64174 2.59626 2.78094 2.70752 2.69295 2.77456 2.68419 2.68222 2.81669 2.69127 2.68946 2.68024 2.86549 2.68942 2.68945 2.65688 2.06878 2.65871 2.06819 2.07049 2.07053 2.65977 2.07291 2.66759 2.07158 2.08536 2.08578 2.08682 2.67049 2.06933 2.07012 2.66636 2.07091 2.66641 2.07110 2.67289 2.07099 2.67281 2.07101 2.07042 1.94953 2.07767 2.25443 1.82973 1.77761 2.13058 2.06533 2.08725 2.11246 2.09638 2.07435 1.88189 2.14954 2.25159 2.11363 2.11495 2.05460 2.05748 2.14409 2.08161 1.98600 2.15339 2.14380 2.11198 2.11210 2.05910 2.10127 2.07871 2.10316 2.10194 2.07137 2.10984 2.11741 2.08524 2.08003 2.11679 2.08562 2.08032 2.11868 2.09024 2.07352 2.13271 2.06584 2.08464 1.92862 1.93832 1.95136 1.90236 1.90038 1.84015 2.08221 2.09659 2.10430 2.08792 2.09502 2.10022 2.11269 2.08589 2.08411 2.11269 2.08628 2.08373 2.09971 2.08876 2.09467 2.09970 2.08879 2.09465 2.08248 2.10030 2.10040 0.00242 3.08956 0.00133 -3.12226 -3.07885 0.08075 -0.00442 3.11777 0.00641 -3.13625 -0.00543 3.13722 -2.71192 0.45174 0.42260 -2.69693 3.11919 -0.01908 -0.01524 3.12967 -3.11785 0.06582 0.01685 -3.08266 3.13806 -0.00469 -0.00269 3.13773 -3.14156 -0.01021 -0.00079 3.13055 -3.14087 -0.00804 0.00154 3.13437 -2.57653 0.56468 0.56431 -2.57767 -3.14147 0.03436 0.00085 -3.10650 -3.14095 0.03330 -0.00009 -3.10902 0.00387 -3.13611 -3.14092 0.00228 3.01332 -1.15646 0.89363 -0.12490 1.98850 -2.24460 -3.14151 0.03416 0.00046 -3.10706 -3.14075 0.03450 0.00047 -3.10746 -0.00041 3.10704 -3.13161 -0.02416 -0.00111 3.10792 -3.13375 -0.02472 -0.00639 -3.13440 3.09352 -0.03449 0.00648 3.14086 -3.13674 -0.00236 -0.00524 -3.13961 3.12270 -0.01166 -0.00093 -3.13172 3.10663 -0.02417 -0.00094 -3.13206 3.10705 -0.02407 0.00045 -3.14101 3.13121 -0.01025 0.00047 -3.14125 3.13155 -0.01017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.007994 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.100411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 6 30 6 9 9 6 8 15 9 11 12 10 13 14 16 17 20 21 13 25 14 26 27 28 18 29 19 31 32 33 34 19 35 36 22 37 23 38 24 39 24 40 41 1.3891 1.3917 1.0176 1.3607 1.3979 1.3739 1.4716 1.4329 1.425 1.4682 1.4205 1.4195 1.4903 1.4241 1.4232 1.4183 1.5163 1.4231 1.4232 1.4059 1.0948 1.4069 1.0944 1.0957 1.0957 1.4075 1.0969 1.4116 1.0962 1.1035 1.1038 1.1043 1.4131 1.095 1.0955 1.411 1.0959 1.411 1.096 1.4145 1.0959 1.4144 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 1 6 6 8 9 9 11 1 1 2 10 10 13 4 4 16 2 2 3 7 7 20 5 5 13 5 5 14 7 7 11 7 7 12 4 4 18 8 8 19 8 8 8 32 32 33 15 15 19 16 16 18 10 10 22 10 10 23 20 20 24 21 21 24 22 22 23 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 30 30 9 9 8 15 15 11 12 12 2 4 4 13 14 14 16 17 17 3 5 5 20 21 21 13 25 25 14 26 26 11 27 27 12 28 28 18 29 29 19 31 31 32 33 34 33 34 34 19 35 35 18 36 36 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 111.6976 119.0434 129.1726 104.8346 101.8453 122.0675 118.3389 119.5925 121.0354 120.1102 118.8544 107.8304 123.1571 129.0027 121.105 121.1607 117.7344 117.8721 122.8608 119.2669 113.7909 123.3768 122.8323 121.0005 121.0107 117.9888 120.3932 119.0766 120.5275 120.429 118.6544 120.9146 121.3113 119.4634 119.1973 121.2777 119.4783 119.2188 121.3978 119.751 118.8083 122.2031 118.356 119.4409 110.5049 111.0587 111.8073 109.0015 108.8981 105.4059 119.2962 120.1307 120.5683 119.6311 120.0365 120.3311 121.0407 119.5019 119.4295 121.0426 119.5274 119.4026 120.3049 119.6804 120.0118 120.3024 119.6841 120.0107 119.3206 120.3372 120.3423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 30 3 3 30 30 9 9 6 6 1 1 8 8 15 15 6 6 15 15 6 6 8 8 11 11 12 12 9 9 12 12 9 9 11 11 13 13 14 14 10 10 14 14 10 10 13 13 4 4 17 17 4 4 4 16 16 16 7 7 21 21 7 7 20 20 5 5 25 25 5 5 26 26 4 4 29 29 8 8 31 31 15 15 35 35 10 10 37 37 10 10 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 6 6 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 9 2 4 2 4 1 4 3 5 2 5 1 2 1 2 16 17 16 17 18 29 18 29 2 3 2 3 13 25 13 25 14 26 14 26 20 21 20 21 11 27 11 27 12 28 12 28 19 31 19 31 32 33 34 32 33 34 22 37 22 37 23 38 23 38 7 27 7 27 7 28 7 28 19 35 19 35 18 36 18 36 16 36 16 36 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 0.1365 177.062 0.0827 -178.8733 -176.4497 4.5943 -0.2613 178.614 0.3742 -179.6845 -0.3142 179.7441 -155.523 25.7558 24.0877 -154.6334 178.737 -1.0886 -0.869 179.3054 -178.6572 3.7548 0.9635 -176.6246 179.8838 -0.1801 -0.068 179.8681 -179.9872 -0.5855 -0.0348 179.3669 -179.9423 -0.4511 0.1048 179.596 -147.5141 32.4858 32.4403 -147.5597 -179.9713 1.9683 0.0727 -177.9877 -179.9578 1.8835 -0.0018 -178.1605 0.221 -179.6979 -179.9469 0.1341 172.6735 -66.2292 51.2012 -7.1498 113.9475 -128.622 -179.9744 1.956 0.0257 -178.0439 -179.9533 1.9658 0.0467 -178.0343 -0.0547 178.0107 -179.4477 -1.3823 -0.0872 178.0762 -179.5668 -1.4034 -0.3701 -179.5792 177.2401 -1.969 0.366 179.9472 -179.7159 -0.1347 -0.2929 -179.8729 178.9126 -0.6674 -0.0692 -179.4466 178.0017 -1.3756 -0.0759 -179.4704 178.0074 -1.3871 0.0399 -179.9542 179.4153 -0.5789 0.0318 -179.9741 179.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2447999999998 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185161 0.000000 1.341546 2.287313 0.000000 2.461794 2.467330 3.600324 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2.518487 2.556880 3.702436 0.000000 3.570940 2.523459 2.496069 5.006585 0.000000 1.391686 1.360686 2.301248 1.471628 3.602957 0.000000 6.410786 5.228437 5.212497 7.779563 2.864672 6.431269 0.000000 3.790528 3.133671 4.818736 1.432865 5.635049 2.541225 8.215635 0.000000 2.144896 1.397898 1.373881 3.635736 1.468177 2.186223 4.332816 4.441457 0.000000 7.895241 6.688662 6.674762 9.244502 4.355019 7.913140 1.490347 9.622251 5.823161 0.000000 4.279178 3.808434 2.946099 6.146433 1.420488 4.685492 2.466922 6.915475 2.514715 3.832790 0.000000 4.623717 2.949941 3.772558 5.489033 1.419472 4.267965 2.466508 5.797343 2.502282 3.833168 2.445159 0.000000 5.674320 4.975412 4.351474 7.425339 2.452551 5.987074 1.424148 8.081525 3.801172 2.538169 1.405879 2.816949 0.000000 5.938604 4.356684 4.947640 6.893875 2.452948 5.668384 1.423172 7.152299 3.793997 2.538021 2.817679 1.406850 2.437223 0.000000 2.953987 3.756928 4.305636 1.425015 6.039742 2.487424 8.870180 2.469902 4.603113 10.350257 7.031046 6.685548 8.373030 8.087152 0.000000 4.934488 4.532034 6.091707 2.442330 7.044628 3.812123 9.617505 1.418339 5.825012 11.013464 8.316030 7.184541 9.493965 8.524608 2.799752 0.000000 4.369470 2.974568 5.052567 2.590345 5.203099 3.037115 7.475325 1.516270 4.310619 8.795742 6.567482 5.044246 7.563763 6.292001 3.882185 2.532490 0.000000 4.345682 4.989705 5.706734 2.470119 7.372883 3.793931 10.176751 2.866287 5.955051 11.647306 8.413436 7.914662 9.741148 9.316272 1.407479 2.441723 4.381700 0.000000 5.172308 5.303555 6.474742 2.841404 7.809161 4.311778 10.513318 2.477563 6.471458 11.950005 8.984694 8.131783 10.246226 9.510672 2.433995 1.411615 3.849064 1.413109 0.000000 8.786026 7.346942 7.653121 9.878413 5.232552 8.638039 2.536000 10.132709 6.667257 1.423149 4.955869 4.419351 3.773658 3.037057 11.022614 11.477877 9.217509 12.261456 12.470447 0.000000 8.637385 7.671680 7.339737 10.203426 5.232064 8.818629 2.536178 10.650081 6.670309 1.423207 4.418304 4.955977 3.036935 3.773581 11.268569 12.059042 9.855968 12.601027 12.964533 2.439660 0.000000 10.171795 8.752939 9.010748 11.285149 6.612917 10.045029 3.833867 11.514519 8.058926 2.467179 6.234903 5.817492 4.958490 4.423379 12.433519 12.851609 10.557413 13.670687 13.864460 1.410953 2.819018 0.000000 10.043552 9.027559 8.745859 11.571039 6.612550 10.200927 3.834015 11.972913 8.061471 2.467257 5.816301 6.235396 4.423086 4.958665 12.652250 13.373849 11.119996 13.976332 14.310988 2.819090 1.410958 2.441435 0.000000 10.747032 9.515596 9.503870 12.071721 7.213549 10.761967 4.348877 12.375182 8.681688 2.858530 6.604953 6.605904 5.228765 5.229084 13.195542 13.746551 11.445773 14.479192 14.735476 2.450622 2.450559 1.414451 1.414408 0.000000 3.993115 4.121804 2.604571 6.178860 2.174337 4.712754 3.459123 7.121401 2.726175 4.713544 1.094752 3.434607 2.176820 3.912380 6.884564 8.482541 6.979612 8.289094 9.004771 5.901767 5.091805 7.120813 6.464658 7.369686 0.000000 4.616509 2.581837 4.070448 4.955076 2.168542 3.940176 3.460998 5.044207 2.698651 4.717868 3.431566 1.094430 3.911281 2.181530 6.239299 6.386099 4.158148 7.361822 7.424566 5.098130 5.905485 6.471680 7.125780 7.376095 4.330211 0.000000 6.371098 5.935118 4.996966 8.309148 3.439351 6.848366 2.182605 9.048045 4.675880 2.752180 2.163307 3.912229 1.095686 3.433864 9.170990 10.455719 8.594187 10.560761 11.146370 4.062568 2.765157 5.033366 4.057899 5.039518 2.496598 5.006532 0.000000 6.786633 4.992589 5.903430 7.447830 3.439650 6.346034 2.181915 7.520633 4.665136 2.752607 3.913039 2.164438 3.434187 1.095718 8.705294 8.838340 6.503928 9.857009 9.916318 2.765384 4.063571 4.058690 5.034733 5.040813 5.007749 2.504163 4.346389 0.000000 2.641968 3.987338 3.956153 2.187526 5.971790 2.690838 8.808435 3.463291 4.531904 10.290343 6.788695 6.802290 8.162795 8.175247 1.096926 3.895873 4.772418 2.161526 3.422400 11.031650 11.142954 12.436099 12.534916 13.137997 6.495408 6.515925 8.867254 8.894506 0.000000 1.017573 3.216799 2.082647 2.874790 4.485149 2.182036 7.277381 4.230762 3.110682 8.748450 5.022974 5.608577 6.428787 6.895508 2.842573 5.177862 5.038655 4.149986 5.162928 9.692083 9.410843 11.064492 10.818728 11.583801 4.558067 5.632488 7.023971 7.772579 2.269125 0.000000 5.895533 5.229712 6.977063 3.432926 7.686668 4.699790 10.111005 2.165718 6.574297 11.453335 9.010786 7.657630 10.114421 8.934992 3.895978 1.096232 2.704070 3.432653 2.171546 11.835789 12.529374 13.177423 13.804564 14.111396 9.267324 6.768661 11.114132 9.129701 4.992001 6.199344 0.000000 5.430579 4.060214 6.136995 3.488316 6.189521 4.114240 8.294350 2.165380 5.379202 9.547538 7.560629 5.893922 8.488674 7.050788 4.633258 2.607992 1.103462 4.854080 4.018111 9.887570 10.619782 11.184206 11.837428 12.102652 8.016306 4.942454 9.534168 7.131858 5.615260 6.044667 2.312329 0.000000 4.478558 2.686472 4.970753 2.957737 4.738831 3.115408 6.847701 2.172587 4.025360 8.130222 6.151369 4.392985 7.054729 5.594456 4.275188 3.227879 1.103774 4.896145 4.471871 8.438055 9.280858 9.774603 10.511633 10.741360 6.676933 3.417852 8.116596 5.736297 5.058357 5.277226 3.410348 1.796962 0.000000 4.084674 2.709720 4.603574 2.874865 4.678200 2.918422 6.914666 2.182333 3.858174 8.233899 5.977928 4.584231 6.957463 5.808538 4.233420 3.321073 1.104293 4.917375 4.547778 8.770264 9.196381 10.099273 10.472184 10.888576 6.383156 3.814933 7.963021 6.084371 5.002591 4.786920 3.553550 1.796227 1.756528 0.000000 4.991068 5.911087 6.357557 3.459478 8.200335 4.661293 11.025170 3.961233 6.763556 12.502053 9.154024 8.830305 10.507501 10.228791 2.174266 3.438858 5.476612 1.095037 2.184010 13.142036 13.427948 14.552341 14.811226 15.342022 8.934662 8.332542 11.272499 10.811394 2.486004 4.612590 4.342900 5.926923 5.969138 5.995956 0.000000 6.242118 6.382872 7.558939 3.936797 8.894842 5.407205 11.578595 3.462893 7.565359 13.005629 10.079024 9.179205 11.335430 10.547055 3.430884 2.177325 4.709772 2.181825 1.095454 13.492990 14.035033 14.880552 15.374290 15.775528 10.097491 8.435138 12.240301 10.911899 4.330721 6.173405 2.498782 4.679503 5.345466 5.450492 2.523231 0.000000 8.510995 6.910306 7.484252 9.380712 5.042189 8.225278 2.749808 9.563169 6.395006 2.182319 5.030823 4.052983 4.061569 2.764450 10.535723 10.865530 8.634156 11.721497 11.872610 1.095922 3.435995 2.170572 3.914618 3.438694 6.038274 4.561811 4.561396 2.274894 10.600593 9.455215 11.187007 9.272676 7.777916 8.296686 12.613256 12.868155 0.000000 8.238570 7.507761 6.908497 9.976537 5.041755 8.557306 2.750558 10.505639 6.401065 2.182712 4.052119 5.030923 2.764815 4.061811 10.989825 11.922557 9.792267 12.344989 12.773646 3.436228 1.096000 3.914621 2.170349 3.438523 4.555395 6.040918 2.276027 4.562804 10.811749 8.939820 12.444327 10.595449 9.317699 9.059495 13.140508 13.854808 4.347708 0.000000 10.901981 9.365341 9.797845 11.855418 7.369187 10.680330 4.707936 12.008623 8.780345 3.455084 7.114604 6.456099 5.898946 5.087712 13.017616 13.304106 11.010433 14.210222 14.343701 2.173274 3.914881 1.095910 3.436869 2.179990 8.034193 6.988091 6.037555 4.551563 13.062539 11.821254 13.575417 11.579449 10.168565 10.629755 15.102895 15.331581 2.492195 5.010525 0.000000 10.688849 9.817233 9.362059 12.335028 7.368615 10.939525 4.708164 12.778860 8.784505 3.455195 6.454650 7.114989 5.087341 5.899168 13.387518 14.187819 11.951242 14.729547 15.102365 3.914965 2.173327 3.436879 1.095921 2.179949 6.980290 8.038792 4.550920 6.039156 13.230901 11.410222 14.638832 12.677259 11.398706 11.248464 15.544771 16.173495 5.010532 2.491858 4.346287 0.000000 11.840925 10.603599 10.592395 13.158928 8.309166 11.855106 5.444494 13.442031 9.777305 3.954147 7.684256 7.685327 6.299348 6.299752 14.287479 14.806667 12.485912 15.567174 15.810012 3.444287 3.444272 2.183234 2.183251 1.095617 8.422922 8.429771 6.046462 6.047909 14.230587 12.673292 15.149563 13.115254 11.772682 11.931098 16.432221 16.845032 4.343185 4.343004 2.516004 2.516034 0.000000 0.9186086 0.0753516 0.0707905 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 82365 LenC2= 12252 LenP2D= 38395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -973.006360518196 -973.085372732026 -0.079012213830 -973.255435107423 -0.170062375397 -972.692656915114 0.562778192309 -973.304255953659 -0.611599038545 -973.359827974767 -0.055572021108 -973.360926640835 -0.001098666068 -973.361018308920 -0.000091668085 -973.361039357947 -0.000021049028 -973.361042637900 -0.000003279953 -973.361053135712 -0.000010497812 -973.361065942960 -0.000012807248 -973.361064494721 0.000001448238 -973.361066090153 -0.000001595432 -973.361066135093 -0.000000044940 -973.361066135481 -0.000000000388 -973.361066135574 -0.000000000093 -973.361066135577 -0.000000000003 -973.361066136 18 9.702853384234e+02 -5.757867172057e+03 2.066752295952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08553398e+00 1.36397339e-01 -1.17758825e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034759026 0.025154829 -0.004311442 -0.019191721 -0.021271009 0.005114529 -0.020255258 0.029012015 -0.007018804 0.002113705 0.008091153 0.002354078 0.002308652 0.002978479 -0.000686396 0.044660149 -0.003903665 0.000363961 0.004042898 0.000061353 0.000037685 -0.008089068 -0.021975547 -0.006151867 -0.039988122 -0.014108273 0.004061706 -0.006677744 -0.001280046 0.000290293 -0.011265056 0.013390444 -0.003253061 -0.002579859 -0.015947987 0.003822654 0.004120427 0.011378176 -0.002746153 0.007055474 -0.008356546 0.001988792 0.010826621 0.009847891 0.002871243 0.008736917 -0.001538117 0.001573704 0.000180607 -0.012423724 -0.005019279 0.007546207 0.009288317 0.003184309 0.012126237 -0.004639805 0.001515614 -0.003035491 0.002405988 0.012458677 -0.003036477 -0.003604334 -0.012219632 -0.005857904 0.001073403 0.009206445 -0.005831552 -0.003308657 -0.008738490 -0.013669436 -0.002675765 0.000447081 0.007172178 0.002780291 -0.000618674 0.007449457 0.000530506 0.000004516 -0.005471773 0.002075961 -0.000536933 -0.004266900 -0.003945310 0.000959549 -0.003686341 0.005415365 0.002283706 0.004722354 0.000013367 -0.001165360 -0.001855087 -0.005655149 -0.002128074 0.005426681 -0.004666196 -0.000830420 -0.007746898 0.002082900 -0.000199695 -0.008512432 0.002402855 -0.000110497 0.004499925 0.004026185 0.002148171 0.006322816 -0.002124401 0.000849401 0.005219599 0.001796898 0.003017902 0.005272921 0.000216918 -0.003445077 -0.003424992 0.000746621 0.005923307 -0.003308347 -0.002032248 -0.005570407 -0.006812395 -0.001313137 0.000272937 0.044660149 0.009804686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.392365440217 -973.392447869732 -0.000082429515 -973.392450264714 -0.000002394982 -973.392494284573 -0.000044019858 -973.392502192504 -0.000007907931 -973.392499989626 0.000002202878 -973.392502779833 -0.000002790208 -973.392502802709 -0.000000022875 -973.392502803371 -0.000000000662 -973.392502803438 -0.000000000067 -973.392502803498 -0.000000000060 -973.392502803 11 9.684206594927e+02 -5.678092167934e+03 2.027897398724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.083945 -14.036149 -14.000788 -9.984851 -9.959271 -9.936787 -9.930641 -9.923593 -9.918220 -9.917868 -9.917664 -9.916307 -9.915973 -9.913272 -9.905891 -9.905805 -9.905294 -9.903997 -9.903952 -9.903261 -9.902920 -9.902806 -9.901992 -9.886785 -0.995597 -0.829644 -0.803015 -0.787718 -0.774981 -0.761021 -0.708822 -0.707821 -0.691471 -0.677137 -0.669777 -0.658413 -0.628040 -0.598492 -0.585804 -0.562973 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2.362157 2.387107 2.577852 2.172356 2.257462 2.201790 2.332628 2.456640 2.621336 2.317553 2.491497 2.955572 2.791808 2.850898 2.794725 2.820332 2.969232 2.818936 2.898327 2.992177 2.943859 2.933547 2.910409 2.740475 3.080230 2.855064 3.062349 2.945150 2.752341 2.749654 2.619636 2.657299 2.675964 2.824666 3.021158 2.540842 2.927973 2.693767 2.661620 2.870502 2.793385 2.935575 2.767582 3.518280 2.709719 2.770730 2.875735 2.921421 2.914998 2.931305 4.021605 4.198982 57.412177 57.408508 57.407749 57.411339 57.412788 57.406551 57.404736 57.407232 57.407665 57.406421 57.400955 57.397920 57.395091 57.396571 57.394075 57.393398 57.396739 57.399888 57.382769 57.381774 57.379385 80.090302 80.047558 80.071129 9.684206594927D+02 PT11440.800S 2017-07-10T08:34:29.000+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 35 36 37 38 39 40 41 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.422533 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.446011 -0.123760 -0.049009 0.200792 0.341063 0.173365 0.356354 0.315029 -0.062319 0.337382 -0.381993 -0.411422 -0.401838 -0.393552 -0.369149 -0.410396 -0.797161 -0.259043 -0.227746 -0.396361 -0.396177 -0.237668 -0.237310 -0.242436 0.261001 0.264154 0.237594 0.237403 0.218420 0.335248 0.234595 0.212419 0.257549 0.239302 0.232940 0.232178 0.238823 0.238645 0.225012 0.224982 0.229101 0.00000 1.04477561e+00 5.13906533e-02 -1.06922716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6556 0.1306 -0.2718 2.6726 -102.6220 -129.7067 -141.8640 4.9136 -0.4750 -6.9096 22.1089 -4.9758 -17.1331 4.9136 -0.4750 -6.9096 66.8767 8.1052 15.3296 46.9978 13.0159 6.7640 -26.5255 2.5922 6.4807 25.2667 -15388.9237 -1311.0201 -455.8216 185.7964 189.0427 11.7834 152.2027 -50.5526 168.4720 -2990.2582 -3147.7490 -296.3913 -164.5419 -35.5473 40.1629 0 -973.3925028 7.061E-9 1.773E-5 16.4374326,-3.6993795,-12.7380531,3.6531144,-0.3531191,-5.1371324 C01 [X(C21H17N3)] 1.0447756 0.0513907 -0.1069227 @ -0.000063952 0.000047266 0.000011179 -0.000020025 0.000014062 0.000016915 0.000037992 -0.000006473 -0.000007732 -0.000041536 -0.000038927 0.000009463 -0.000041324 -0.000012802 0.000010437 0.000017810 -0.000041903 0.000001213 0.000014907 0.000006267 0.000011780 0.000035747 0.000032990 -0.000001032 0.000034236 -0.000000149 -0.000006844 -0.000021617 -0.000003545 -0.000020773 0.000051210 -0.000001417 0.000022113 0.000052636 0.000029403 -0.000030588 -0.000023971 -0.000002007 -0.000011946 -0.000015648 -0.000009832 0.000012829 0.000023128 0.000025030 0.000007162 -0.000012939 -0.000017170 -0.000011734 -0.000044037 0.000016025 0.000014401 -0.000004813 -0.000000981 0.000003033 0.000004920 0.000006059 0.000000403 0.000000327 -0.000011944 0.000006836 0.000014310 0.000015101 0.000008992 -0.000010652 -0.000009861 -0.000002610 -0.000018772 -0.000001042 0.000005655 0.000015706 0.000002263 -0.000007931 -0.000012043 0.000004780 0.000008270 -0.000012318 -0.000009297 -0.000000650 0.000008386 -0.000000711 0.000002682 0.000012043 0.000003542 -0.000012175 0.000008728 -0.000007324 0.000007289 -0.000001439 -0.000008137 -0.000008707 0.000001585 0.000003981 -0.000004482 0.000000934 -0.000013995 -0.000010032 0.000011823 -0.000003144 -0.000007935 0.000016255 -0.000007887 -0.000015034 0.000004177 -0.000001683 0.000004771 0.000002022 0.000001901 -0.000002747 -0.000011660 0.000002358 -0.000008075 -0.000004065 -0.000000792 0.000008423 -0.000003560 0.000000243 -0.000002359 -0.000000758 -0.000000894 0.000000253 -0.000003751 0.000000646 -0.000000715 294.2447999999998 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000135294 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2447999999998 0 1 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23948.inp" -scrdir="/scratch/" chk=000135294-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 000135294 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000030 0.019257 0.007084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.363820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.3816406559 274 644 274 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2447999999998 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.224394 0.000000 1.389080 2.321887 0.000000 2.518487 2.556880 3.702436 0.000000 3.570940 2.523459 2.496069 5.006585 0.000000 1.391686 1.360686 2.301248 1.471627 3.602957 0.000000 6.410787 5.228437 5.212497 7.779563 2.864673 6.431269 0.000000 3.790528 3.133670 4.818735 1.432864 5.635048 2.541224 8.215635 0.000000 2.144897 1.397898 1.373881 3.635736 1.468176 2.186224 4.332816 4.441457 0.000000 7.895242 6.688663 6.674762 9.244502 4.355020 7.913140 1.490347 9.622251 5.823161 0.000000 4.279179 3.808434 2.946099 6.146433 1.420489 4.685492 2.466923 6.915475 2.514715 3.832790 0.000000 4.623718 2.949941 3.772559 5.489034 1.419473 4.267966 2.466508 5.797343 2.502282 3.833168 2.445160 0.000000 5.674321 4.975412 4.351475 7.425339 2.452552 5.987075 1.424148 8.081525 3.801172 2.538169 1.405879 2.816949 0.000000 5.938604 4.356684 4.947640 6.893875 2.452949 5.668384 1.423172 7.152299 3.793997 2.538022 2.817680 1.406850 2.437223 0.000000 2.953987 3.756928 4.305636 1.425015 6.039742 2.487424 8.870181 2.469902 4.603114 10.350257 7.031046 6.685549 8.373031 8.087152 0.000000 4.934488 4.532034 6.091707 2.442330 7.044628 3.812123 9.617505 1.418339 5.825012 11.013464 8.316029 7.184541 9.493965 8.524608 2.799751 0.000000 4.369470 2.974568 5.052567 2.590345 5.203098 3.037116 7.475325 1.516270 4.310619 8.795741 6.567482 5.044246 7.563763 6.292000 3.882185 2.532490 0.000000 4.345681 4.989704 5.706733 2.470119 7.372882 3.793930 10.176751 2.866286 5.955051 11.647306 8.413435 7.914662 9.741148 9.316272 1.407479 2.441722 4.381699 0.000000 5.172307 5.303555 6.474741 2.841404 7.809160 4.311777 10.513318 2.477563 6.471458 11.950005 8.984694 8.131783 10.246226 9.510672 2.433994 1.411615 3.849065 1.413108 0.000000 8.786026 7.346942 7.653121 9.878412 5.232552 8.638039 2.536000 10.132708 6.667256 1.423149 4.955869 4.419351 3.773657 3.037057 11.022613 11.477877 9.217509 12.261456 12.470446 0.000000 8.637385 7.671681 7.339737 10.203426 5.232064 8.818630 2.536178 10.650081 6.670309 1.423207 4.418305 4.955977 3.036935 3.773582 11.268570 12.059042 9.855968 12.601027 12.964533 2.439660 0.000000 10.171795 8.752939 9.010747 11.285149 6.612917 10.045029 3.833866 11.514518 8.058926 2.467179 6.234903 5.817491 4.958489 4.423378 12.433519 12.851608 10.557413 13.670686 13.864459 1.410953 2.819017 0.000000 10.043553 9.027559 8.745859 11.571039 6.612550 10.200928 3.834015 11.972913 8.061471 2.467257 5.816302 6.235396 4.423086 4.958665 12.652251 13.373849 11.119996 13.976331 14.310988 2.819090 1.410957 2.441435 0.000000 10.747032 9.515596 9.503870 12.071721 7.213549 10.761967 4.348876 12.375182 8.681688 2.858530 6.604953 6.605904 5.228764 5.229084 13.195542 13.746551 11.445772 14.479191 14.735476 2.450622 2.450558 1.414451 1.414408 0.000000 3.993115 4.121804 2.604571 6.178860 2.174337 4.712754 3.459124 7.121400 2.726174 4.713544 1.094752 3.434608 2.176820 3.912381 6.884564 8.482540 6.979612 8.289093 9.004770 5.901767 5.091805 7.120813 6.464658 7.369686 0.000000 4.616509 2.581837 4.070447 4.955076 2.168541 3.940176 3.460997 5.044207 2.698650 4.717868 3.431566 1.094429 3.911281 2.181530 6.239299 6.386099 4.158148 7.361821 7.424566 5.098129 5.905485 6.471679 7.125780 7.376094 4.330211 0.000000 6.371099 5.935119 4.996966 8.309148 3.439352 6.848366 2.182605 9.048045 4.675880 2.752179 2.163308 3.912229 1.095686 3.433864 9.170991 10.455719 8.594187 10.560761 11.146370 4.062568 2.765157 5.033365 4.057899 5.039517 2.496599 5.006532 0.000000 6.786632 4.992589 5.903429 7.447829 3.439649 6.346033 2.181915 7.520633 4.665135 2.752607 3.913039 2.164437 3.434186 1.095718 8.705293 8.838339 6.503927 9.857008 9.916317 2.765384 4.063571 4.058690 5.034733 5.040813 5.007748 2.504162 4.346389 0.000000 2.641968 3.987338 3.956153 2.187526 5.971790 2.690838 8.808436 3.463290 4.531904 10.290343 6.788695 6.802291 8.162796 8.175247 1.096926 3.895873 4.772418 2.161526 3.422400 11.031650 11.142955 12.436098 12.534916 13.137997 6.495408 6.515925 8.867254 8.894505 0.000000 1.017573 3.216798 2.082647 2.874791 4.485149 2.182036 7.277382 4.230762 3.110682 8.748450 5.022973 5.608578 6.428788 6.895508 2.842573 5.177862 5.038656 4.149986 5.162928 9.692083 9.410843 11.064491 10.818728 11.583801 4.558066 5.632488 7.023971 7.772579 2.269125 0.000000 5.895533 5.229712 6.977063 3.432926 7.686668 4.699790 10.111005 2.165718 6.574297 11.453335 9.010786 7.657630 10.114422 8.934993 3.895978 1.096232 2.704071 3.432653 2.171546 11.835789 12.529375 13.177424 13.804565 14.111396 9.267324 6.768661 11.114132 9.129701 4.992001 6.199344 0.000000 5.430579 4.060214 6.136995 3.488316 6.189521 4.114241 8.294350 2.165380 5.379202 9.547538 7.560629 5.893923 8.488675 7.050788 4.633258 2.607992 1.103462 4.854079 4.018111 9.887570 10.619782 11.184206 11.837429 12.102652 8.016306 4.942455 9.534169 7.131858 5.615260 6.044667 2.312329 0.000000 4.478559 2.686472 4.970753 2.957737 4.738832 3.115409 6.847701 2.172587 4.025361 8.130223 6.151370 4.392986 7.054730 5.594456 4.275188 3.227879 1.103774 4.896144 4.471871 8.438055 9.280859 9.774604 10.511634 10.741361 6.676934 3.417853 8.116597 5.736297 5.058357 5.277227 3.410347 1.796962 0.000000 4.084674 2.709720 4.603573 2.874865 4.678199 2.918422 6.914666 2.182333 3.858174 8.233899 5.977928 4.584231 6.957463 5.808538 4.233420 3.321073 1.104293 4.917374 4.547778 8.770263 9.196381 10.099272 10.472184 10.888576 6.383156 3.814933 7.963021 6.084370 5.002591 4.786921 3.553551 1.796227 1.756528 0.000000 4.991067 5.911087 6.357557 3.459478 8.200334 4.661293 11.025170 3.961233 6.763556 12.502053 9.154023 8.830305 10.507501 10.228791 2.174265 3.438858 5.476613 1.095038 2.184009 13.142036 13.427948 14.552340 14.811225 15.342021 8.934662 8.332542 11.272499 10.811394 2.486003 4.612590 4.342901 5.926923 5.969138 5.995956 0.000000 6.242117 6.382872 7.558938 3.936797 8.894841 5.407205 11.578596 3.462894 7.565359 13.005629 10.079024 9.179206 11.335430 10.547055 3.430883 2.177325 4.709772 2.181824 1.095454 13.492990 14.035033 14.880551 15.374290 15.775528 10.097491 8.435138 12.240301 10.911899 4.330721 6.173405 2.498782 4.679502 5.345466 5.450492 2.523232 0.000000 8.510995 6.910306 7.484252 9.380712 5.042190 8.225278 2.749808 9.563169 6.395006 2.182319 5.030824 4.052983 4.061569 2.764450 10.535724 10.865530 8.634155 11.721496 11.872610 1.095922 3.435996 2.170572 3.914618 3.438694 6.038275 4.561812 4.561396 2.274894 10.600593 9.455215 11.187008 9.272677 7.777916 8.296686 12.613256 12.868156 0.000000 8.238570 7.507760 6.908497 9.976537 5.041756 8.557306 2.750558 10.505639 6.401064 2.182712 4.052120 5.030922 2.764815 4.061811 10.989825 11.922557 9.792267 12.344989 12.773646 3.436228 1.096001 3.914621 2.170349 3.438524 4.555395 6.040917 2.276026 4.562804 10.811749 8.939820 12.444327 10.595449 9.317700 9.059495 13.140508 13.854808 4.347708 0.000000 10.901982 9.365342 9.797846 11.855419 7.369187 10.680331 4.707936 12.008623 8.780345 3.455084 7.114604 6.456099 5.898946 5.087712 13.017616 13.304106 11.010433 14.210221 14.343701 2.173274 3.914881 1.095910 3.436869 2.179990 8.034193 6.988091 6.037555 4.551564 13.062539 11.821254 13.575418 11.579450 10.168565 10.629755 15.102894 15.331581 2.492195 5.010525 0.000000 10.688849 9.817233 9.362059 12.335028 7.368615 10.939525 4.708163 12.778859 8.784504 3.455195 6.454650 7.114988 5.087340 5.899168 13.387517 14.187819 11.951241 14.729546 15.102365 3.914965 2.173326 3.436879 1.095921 2.179948 6.980289 8.038791 4.550918 6.039155 13.230900 11.410222 14.638832 12.677259 11.398706 11.248463 15.544770 16.173495 5.010532 2.491858 4.346287 0.000000 11.840926 10.603599 10.592395 13.158928 8.309166 11.855106 5.444494 13.442031 9.777304 3.954147 7.684256 7.685327 6.299347 6.299752 14.287479 14.806667 12.485912 15.567174 15.810012 3.444288 3.444271 2.183235 2.183250 1.095617 8.422922 8.429771 6.046462 6.047910 14.230587 12.673292 15.149563 13.115254 11.772683 11.931098 16.432220 16.845033 4.343185 4.343004 2.516005 2.516034 0.000000 C21H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2447999999998 AuxInfo=1/0/N:17,24,22,23,19,18,16,20,21,15,13,14,11,12,8,10,7,5,4,9,6,2,3,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:41NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;;;s1s2s4;;s4;s2s3s5;s7;s5;s5;s7s11;s7s12;s4;s8;s8;s15;s16s18;s10;s10;s20;s21;s22s23;s11;s12;s13;s14;s15;s1;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9186086 0.0753516 0.0707905 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= 15931 NPrTT= 82365 LenC2= 12252 LenP2D= 38395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.94D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -973.070734506781 -973.118327648005 -0.047593141224 -973.277981055180 -0.159653407175 -972.813684014844 0.464297040336 -973.352143065884 -0.538459051040 -973.389968287399 -0.037825221515 -973.392239039230 -0.002270751831 -973.392405977856 -0.000166938626 -973.392419939405 -0.000013961549 -973.392425863965 -0.000005924560 -973.392491268789 -0.000065404824 -973.392500177115 -0.000008908326 -973.392497157412 0.000003019703 -973.392500472175 -0.000003314763 -973.392500595247 -0.000000123072 -973.392500596009 -0.000000000761 -973.392500596169 -0.000000000161 -973.392500596230 -0.000000000060 -973.392500596 18 9.684205611607e+02 -5.678091879619e+03 2.027897177206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.12D+03 2.37D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.86D+02 2.44D+00. 123 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 9.54D-01 8.45D-02. 123 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.78D-04 1.65D-03. 92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.48D-07 3.62D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.60D-11 2.39D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.93D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.441 -8.814 228.835 -10.957 -7.004 119.504 790.202 -21.958 521.766 -27.098 -25.981 205.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4802.600S 2017-07-10T08:54:47.000+02:00 -14.08394 -14.03615 -14.00079 -9.98485 -9.95928 -9.93679 -9.93065 -9.92361 -9.91823 -9.91787 -9.91767 -9.91631 -9.91597 -9.91328 -9.90589 -9.90580 -9.90530 -9.90400 -9.90395 -9.90326 -9.90292 -9.90281 -9.90199 -9.88679 -0.99559 -0.82964 -0.80302 -0.78772 -0.77498 -0.76102 -0.70883 -0.70782 -0.69148 -0.67714 -0.66978 -0.65841 -0.62804 -0.59849 -0.58580 -0.56298 -0.55637 -0.54276 -0.53273 -0.53066 -0.51097 -0.49736 -0.47298 -0.45779 -0.44236 -0.42969 -0.42540 -0.41987 -0.41146 -0.40670 -0.39077 -0.38930 -0.38053 -0.37583 -0.37518 -0.37217 -0.37001 -0.36626 -0.34469 -0.33717 -0.32757 -0.32626 -0.31962 -0.31630 -0.31181 -0.30713 -0.29825 -0.28997 -0.27861 -0.27770 -0.27147 -0.24000 -0.23115 -0.22607 -0.22551 -0.22438 -0.21766 -0.19155 -0.07899 -0.07144 -0.04677 -0.03918 -0.03211 -0.02747 0.00160 0.03417 0.04339 0.08732 0.09413 0.09582 0.09696 0.10009 0.10778 0.11518 0.12335 0.12495 0.13163 0.13336 0.13459 0.14073 0.14380 0.15102 0.15190 0.16032 0.17005 0.17231 0.17496 0.17897 0.18753 0.19680 0.20005 0.20616 0.21261 0.21367 0.21856 0.22106 0.22596 0.23918 0.24102 0.24734 0.25678 0.26031 0.26287 0.26736 0.27720 0.28138 0.28419 0.28622 0.29959 0.29990 0.30525 0.31315 0.31720 0.32358 0.33197 0.33536 0.33940 0.34649 0.34961 0.35665 0.35721 0.36091 0.36355 0.36591 0.36729 0.37177 0.37494 0.37904 0.38447 0.38654 0.39067 0.39367 0.39428 0.40003 0.40156 0.40868 0.41291 0.41515 0.41801 0.42964 0.43418 0.43780 0.44428 0.44605 0.45338 0.46235 0.46556 0.47117 0.47627 0.48885 0.49092 0.49788 0.50477 0.51320 0.52161 0.52846 0.53696 0.54214 0.55627 0.56584 0.58988 0.59648 0.59926 0.61326 0.61946 0.62014 0.62504 0.62800 0.63976 0.64608 0.65030 0.65663 0.67079 0.68642 0.69820 0.70441 0.71501 0.72898 0.75016 0.77216 0.79057 0.81633 0.83593 0.84316 0.86171 0.89154 0.89855 0.90016 0.92496 0.92854 0.93171 0.94793 0.95900 0.97232 0.97480 0.99276 0.99526 1.00636 1.03457 1.05254 1.06554 1.07661 1.08927 1.09725 1.11676 1.12616 1.13279 1.14915 1.16537 1.17086 1.18900 1.21154 1.23110 1.24686 1.25896 1.27274 1.28469 1.30565 1.31665 1.35889 1.40856 1.45912 1.48199 1.48462 1.51954 1.54974 22.26733 22.36378 22.44330 22.50831 22.52563 22.55626 22.56346 22.57555 22.58345 22.61619 22.62739 22.63663 22.67903 22.68084 22.68776 22.70359 22.71363 22.74397 22.77450 22.77555 22.80582 31.41077 31.53698 31.58602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.445953 -0.123761 -0.049002 0.200615 0.340887 0.173391 0.356330 0.315116 -0.062363 0.337336 -0.381937 -0.411344 -0.401813 -0.393488 -0.369152 -0.410321 -0.797150 -0.259019 -0.227787 -0.396421 -0.396134 -0.237679 -0.237306 -0.242432 0.260995 0.264132 0.237605 0.237385 0.218421 0.335242 0.234574 0.212419 0.257559 0.239312 0.232937 0.232208 0.238828 0.238670 0.225010 0.224984 0.229106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N C C C C C C C C C C C C C C C C C C C C C -0.110711 -0.123761 -0.049002 0.200615 0.340887 0.173391 0.356330 0.315116 -0.062363 0.337336 -0.120942 -0.147212 -0.164208 -0.156103 -0.150731 -0.175746 -0.087860 -0.026083 0.004421 -0.157593 -0.157464 -0.012669 -0.012322 -0.013326 0.00000 1.04444956e+00 -8.69870640e-02 8.54225479e-02 4.97440678e+02 -8.81441905e+00 2.28835486e+02 -1.09572781e+01 -7.00366245e+00 1.19503750e+02 -4.9468 -0.0009 -0.0006 0.0001 2.3815 8.8525 23.8744 30.7109 40.5080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7439 30.1673 40.4790 49.9649 73.6637 92.8770 98.9005 131.0847 140.6723 155.8713 180.8356 201.1689 237.4921 294.2631 308.4348 328.8953 352.7451 405.2413 406.0105 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