Gaussian 09 GINC-KIMIK2131 CBGUSER 000047610 EM64L-G09RevD.01 14-May-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 288.1675999999998 0 1 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5572.inp" -scrdir="/scratch/" chk=000047610.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047610 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 20 21 21 8 11 7 19 13 35 18 36 20 37 22 38 8 9 23 12 24 10 25 26 11 13 14 15 16 17 18 27 20 28 21 29 18 30 31 32 33 22 22 34 1.4367 1.3692 1.4237 1.4201 1.3641 0.9725 1.3609 0.9727 1.3622 0.9726 1.3622 0.973 1.5352 1.5265 1.0986 1.5175 1.0995 1.4984 1.0967 1.0977 1.399 1.4013 1.3975 1.3931 1.393 1.3951 1.3941 1.0876 1.395 1.0871 1.3949 1.0862 1.3929 1.0874 1.0937 1.0948 1.0943 1.3949 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 13 18 20 22 2 2 2 8 8 9 1 1 1 7 7 12 7 7 7 10 10 25 9 9 11 1 1 10 8 8 15 3 3 10 11 11 18 12 12 20 12 12 21 13 13 18 4 4 14 2 2 2 31 31 32 5 5 15 16 16 22 6 6 20 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 11 19 35 36 37 38 8 9 23 9 23 23 7 12 24 12 24 24 10 25 26 25 26 26 11 13 13 10 14 14 15 16 16 10 17 17 18 27 27 20 28 28 21 29 29 18 30 30 14 17 17 31 32 33 32 33 33 15 22 22 22 34 34 20 21 21 115.8368 111.4251 109.2101 108.9565 109.0451 108.3175 109.8999 108.7422 109.7912 109.2962 110.1414 108.9417 112.1927 107.0589 107.7347 111.8225 109.4105 108.4628 111.0855 109.6095 110.6207 109.0583 108.9789 107.4006 120.9714 119.865 119.1498 123.6488 116.0609 120.2686 119.8745 119.8614 120.2641 120.9096 118.602 120.4884 120.1253 120.07 119.8036 119.8666 120.2153 119.918 119.8645 121.251 118.8807 119.9971 120.1046 119.8983 120.0149 120.0367 119.9483 111.2156 111.8205 107.6383 110.9274 107.1229 107.8868 119.4563 120.5453 119.9984 120.0091 119.6375 120.3532 120.5547 119.4481 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 19 19 19 7 7 7 35 35 36 36 37 37 38 38 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 24 24 7 7 25 25 26 26 9 9 13 13 9 9 11 11 1 1 10 10 8 8 16 16 8 8 15 15 3 3 10 10 11 11 27 27 12 12 28 28 12 12 29 29 13 13 30 30 5 5 15 15 16 16 34 34 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 8 8 8 11 11 7 7 7 19 19 19 13 13 18 18 20 20 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 7 12 24 10 14 8 9 23 31 32 33 10 17 14 17 15 22 20 21 1 12 24 1 12 24 1 12 24 10 25 26 10 25 26 10 25 26 15 16 15 16 15 16 11 13 11 13 11 13 1 14 1 14 3 17 3 17 18 27 18 27 20 28 20 28 21 29 21 29 18 30 18 30 4 17 4 17 5 22 5 22 22 34 22 34 4 14 4 14 6 21 6 21 6 20 6 20 -44.5264 -167.5599 75.9575 15.0129 -166.6802 -179.603 -60.003 59.1012 78.4779 -46.1431 -164.4678 -179.991 -0.0057 179.9773 0.1142 0.002 179.9855 -0.0142 -179.9908 179.3028 -60.3901 59.7944 60.0413 -179.6516 -59.4671 -59.6115 60.6955 -179.1199 -164.7013 74.7096 -43.5362 -44.7258 -165.3149 76.4393 75.664 -44.9252 -163.1709 -115.9214 64.0688 120.8159 -59.1939 0.0785 -179.9313 17.6721 -163.685 138.5862 -42.7708 -104.4522 74.1907 -1.2623 -179.5011 -179.9148 1.8464 0.0383 -179.9468 178.706 -1.2791 -179.692 0.6808 -1.324 179.0488 179.9729 -0.0271 -0.0173 179.9828 -179.9909 -0.7097 -0.0007 179.2804 -179.8047 0.2469 0.1806 -179.7677 -179.6562 0.2071 -0.028 179.8353 -179.9893 0.0271 0.0106 -179.9729 0.0089 179.844 -179.2892 0.5458 -179.7746 0.3622 0.1738 -179.6894 0.0212 179.9977 -179.9954 -0.0189 179.9777 0.0009 0.1438 -179.8329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11502 LenP2D= 36712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00555 0.00683 0.01053 0.01403 0.01500 0.01585 0.01819 0.02104 0.02121 0.02126 0.02137 0.02145 0.02151 0.02157 0.02159 0.02163 0.02164 0.02166 0.02173 0.02175 0.02181 0.02183 0.02190 0.02200 0.02207 0.02217 0.03566 0.04242 0.04682 0.05196 0.05442 0.05973 0.06993 0.08447 0.09277 0.10083 0.10290 0.10641 0.13963 0.15303 0.15867 0.15968 0.15999 0.16000 0.16001 0.16005 0.16008 0.16031 0.16150 0.16322 0.16495 0.16753 0.19676 0.20414 0.21339 0.22789 0.23469 0.23707 0.24094 0.24671 0.24722 0.24851 0.24997 0.25012 0.25073 0.25729 0.27830 0.28086 0.29192 0.31058 0.32096 0.33702 0.33910 0.33971 0.34090 0.34274 0.34332 0.34547 0.34899 0.35106 0.35179 0.35210 0.35452 0.35905 0.40567 0.41732 0.42169 0.42323 0.42773 0.43489 0.45018 0.45405 0.46252 0.46376 0.46642 0.46751 0.46867 0.47610 0.49794 0.51215 0.52320 0.52651 0.52808 0.52849 0.52859 0.52896 0.55480 RFO step: Lambda=-5.05286129D-08. 1 2 3 0.00103048 0.00000149 0.00000000 0.00000131 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.80897 2.65374 2.77288 2.76572 2.66647 1.86868 2.65914 1.86873 2.67887 1.86441 2.64494 1.87759 2.93607 2.91635 2.10311 2.86625 2.09756 2.86694 2.08747 2.09531 2.68072 2.67197 2.66766 2.67782 2.67510 2.67096 2.65682 2.06267 2.65288 2.07298 2.67061 2.06601 2.67868 2.07590 2.09581 2.09751 2.08146 2.68327 2.65850 2.06721 2.05249 1.98156 1.93341 1.93588 1.95007 1.89440 1.84188 1.93796 1.92462 1.93132 1.88935 1.93598 1.91298 1.86277 1.89056 1.98479 1.87981 1.93118 1.94623 1.93873 1.88102 1.90941 1.93093 1.85539 2.12060 2.12170 2.04069 2.13014 2.01551 2.13728 2.08467 2.11556 2.08250 2.02127 2.12454 2.13735 2.07006 2.10499 2.10811 2.08889 2.09098 2.10286 2.10751 2.08115 2.09409 2.06593 2.10786 2.10939 2.03661 2.13156 2.11499 1.95634 1.93905 1.84860 1.90484 1.90492 1.90885 2.18264 1.98732 2.11322 2.09291 2.11966 2.07061 2.09974 2.10212 2.08132 -0.77655 -2.93326 1.27001 0.25955 -2.90564 2.85786 -1.33189 0.82122 1.16008 -0.97625 -3.04736 3.11004 -0.02453 3.13542 0.00111 -0.01401 3.13076 0.00223 -3.13541 3.14034 -1.05965 1.08705 1.04254 3.12572 -1.01075 -1.08239 1.00080 -3.13568 -2.82591 1.32246 -0.70345 -0.78656 -2.92137 1.33591 1.31070 -0.82411 -2.85002 -2.63311 0.54142 1.53854 -1.57012 -0.57977 2.59475 0.27633 -2.84339 2.42793 -0.69180 -1.81693 1.34653 0.00756 -3.10878 3.12826 0.01191 -0.02186 3.11265 3.14064 -0.00804 -3.12402 0.02450 -0.00613 -3.14080 -3.10213 0.00688 0.00716 3.11617 3.10810 -0.06535 -0.00060 3.10914 3.13269 -0.01102 -0.00140 3.13807 -3.13839 -0.00400 -0.00373 3.13066 3.13647 -0.00853 0.02768 -3.11731 -0.00474 3.13045 -3.11424 0.02095 -3.14155 0.00764 0.00217 -3.13183 0.00404 -3.14145 -3.13451 0.00318 3.14114 0.00346 0.00578 -3.13191 0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00005 0.00011 -0.00006 0.00004 0.00011 0.00001 0.00012 0.00001 0.00011 0.00000 0.00006 0.00004 0.00004 -0.00002 0.00001 -0.00008 0.00002 -0.00007 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00008 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00013 0.00000 -0.00005 -0.00005 -0.00002 -0.00007 -0.00005 0.00008 -0.00003 -0.00012 0.00004 0.00007 -0.00006 0.00000 0.00000 0.00003 -0.00005 0.00009 0.00001 0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00006 -0.00003 -0.00002 0.00005 0.00004 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0.00004 0.00002 -0.00007 0.00002 -0.00008 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00004 0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00010 0.00000 -0.00006 -0.00007 -0.00007 -0.00004 0.00013 0.00003 -0.00003 0.00001 -0.00010 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00010 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00007 0.00011 0.00005 -0.00001 -0.00004 -0.00011 0.00007 0.00004 0.00002 -0.00008 0.00006 -0.00001 0.00004 -0.00003 -0.00044 -0.00037 -0.00035 0.00051 0.00022 0.00105 0.00115 0.00111 0.00096 0.00097 0.00099 0.00033 0.00020 -0.00022 0.00001 0.00019 0.00012 0.00001 0.00003 0.00017 0.00008 0.00014 0.00005 -0.00003 0.00003 0.00015 0.00007 0.00013 0.00009 0.00005 0.00006 0.00027 0.00023 0.00025 0.00013 0.00009 0.00010 -0.00074 -0.00067 -0.00066 -0.00059 -0.00077 -0.00070 -0.00023 -0.00031 -0.00018 -0.00026 -0.00021 -0.00029 -0.00017 0.00014 -0.00009 0.00022 -0.00014 0.00000 -0.00022 -0.00008 0.00012 0.00019 -0.00017 -0.00010 0.00025 0.00014 0.00018 0.00007 -0.00017 -0.00009 -0.00010 -0.00002 0.00004 0.00008 -0.00010 -0.00006 0.00020 -0.00002 0.00013 -0.00009 -0.00022 -0.00015 -0.00011 -0.00004 -0.00001 0.00007 -0.00010 -0.00002 -0.00008 0.00015 -0.00012 0.00011 0.00013 0.00011 0.00006 0.00004 0.00002 0.00004 -0.00006 -0.00003 0.00011 0.00011 -0.00009 0.00005 0.00012 -0.00001 0.00010 0.00000 0.00011 -0.00001 -0.00001 0.00000 0.00007 -0.00001 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00008 -0.00003 0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00023 0.00000 -0.00011 -0.00012 -0.00009 -0.00011 0.00008 0.00010 -0.00006 -0.00011 -0.00006 0.00004 -0.00009 -0.00004 -0.00002 0.00001 0.00005 0.00009 0.00005 0.00007 -0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 -0.00002 0.00004 -0.00002 -0.00008 -0.00005 0.00013 0.00001 -0.00005 0.00005 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00006 -0.00003 0.00001 0.00003 0.00006 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00008 0.00008 0.00000 -0.00075 -0.00068 -0.00075 0.00058 0.00039 0.00192 0.00189 0.00197 0.00201 0.00203 0.00206 0.00050 0.00046 -0.00018 -0.00005 0.00031 0.00020 -0.00012 -0.00009 0.00048 0.00037 0.00052 0.00037 0.00026 0.00041 0.00042 0.00032 0.00047 0.00010 0.00005 0.00007 0.00019 0.00014 0.00016 0.00007 0.00002 0.00004 -0.00048 -0.00035 -0.00034 -0.00021 -0.00047 -0.00034 -0.00035 -0.00027 -0.00025 -0.00016 -0.00032 -0.00023 0.00000 0.00020 -0.00009 0.00011 -0.00016 -0.00013 -0.00008 -0.00005 0.00011 0.00016 -0.00008 -0.00003 0.00018 0.00011 0.00005 -0.00002 -0.00015 -0.00011 -0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00011 -0.00002 0.00006 -0.00007 -0.00016 -0.00005 -0.00009 0.00002 -0.00001 0.00006 -0.00004 0.00002 -0.00006 0.00008 -0.00011 0.00003 0.00015 0.00012 0.00005 0.00002 -0.00002 0.00001 -0.00009 -0.00005 2.80908 2.65385 2.77279 2.76578 2.66659 1.86867 2.65925 1.86873 2.67898 1.86440 2.64493 1.87759 2.93614 2.91635 2.10308 2.86619 2.09754 2.86689 2.08747 2.09533 2.68070 2.67194 2.66764 2.67786 2.67507 2.67094 2.65680 2.06267 2.65280 2.07295 2.67062 2.06601 2.67864 2.07588 2.09577 2.09749 2.08146 2.68327 2.65847 2.06720 2.05226 1.98156 1.93330 1.93576 1.94998 1.89429 1.84195 1.93807 1.92456 1.93121 1.88929 1.93602 1.91289 1.86274 1.89054 1.98480 1.87986 1.93127 1.94628 1.93880 1.88098 1.90938 1.93090 1.85536 2.12067 2.12169 2.04063 2.13011 2.01551 2.13731 2.08465 2.11553 2.08254 2.02127 2.12448 2.13741 2.07004 2.10503 2.10809 2.08881 2.09093 2.10299 2.10751 2.08109 2.09414 2.06589 2.10788 2.10942 2.03661 2.13154 2.11502 1.95628 1.93902 1.84861 1.90487 1.90498 1.90884 2.18261 1.98729 2.11329 2.09286 2.11966 2.07064 2.09965 2.10220 2.08133 -0.77730 -2.93393 1.26926 0.26013 -2.90525 2.85978 -1.33000 0.82319 1.16208 -0.97422 -3.04530 3.11054 -0.02406 3.13525 0.00106 -0.01370 3.13097 0.00210 -3.13550 3.14082 -1.05928 1.08757 1.04290 3.12598 -1.01034 -1.08197 1.00111 -3.13521 -2.82581 1.32250 -0.70338 -0.78637 -2.92123 1.33607 1.31077 -0.82409 -2.84998 -2.63359 0.54107 1.53820 -1.57033 -0.58024 2.59441 0.27598 -2.84366 2.42768 -0.69196 -1.81725 1.34629 0.00756 -3.10859 3.12817 0.01203 -0.02203 3.11251 3.14056 -0.00809 -3.12391 0.02465 -0.00621 -3.14083 -3.10195 0.00699 0.00721 3.11615 3.10795 -0.06546 -0.00062 3.10915 3.13268 -0.01099 -0.00145 3.13807 -3.13828 -0.00402 -0.00367 3.13059 3.13630 -0.00857 0.02759 -3.11728 -0.00475 3.13051 -3.11428 0.02097 3.14158 0.00772 0.00206 -3.13180 0.00420 -3.14134 -3.13446 0.00320 3.14112 0.00347 0.00569 -3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.008752 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185752e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 19 19 20 21 21 8 11 7 19 13 35 18 36 20 37 22 38 8 9 23 12 24 10 25 26 11 13 14 15 16 17 18 27 20 28 21 29 18 30 31 32 33 22 22 34 1.4864 1.4043 1.4673 1.4636 1.411 0.9889 1.4072 0.9889 1.4176 0.9866 1.3996 0.9936 1.5537 1.5433 1.1129 1.5168 1.11 1.5171 1.1046 1.1088 1.4186 1.4139 1.4117 1.417 1.4156 1.4134 1.4059 1.0915 1.4038 1.097 1.4132 1.0933 1.4175 1.0985 1.1091 1.11 1.1015 1.4199 1.4068 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 7 13 18 20 22 2 2 2 8 8 9 1 1 1 7 7 12 7 7 7 10 10 25 9 9 11 1 1 10 8 8 15 3 3 10 11 11 18 12 12 20 12 12 21 13 13 18 4 4 14 2 2 2 31 31 32 5 5 15 16 16 22 6 6 20 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 11 19 35 36 37 38 8 9 23 9 23 23 7 12 24 12 24 24 10 25 26 25 26 26 11 13 13 10 14 14 15 16 16 10 17 17 18 27 27 20 28 28 21 29 29 18 30 30 14 17 17 31 32 33 32 33 33 15 22 22 22 34 34 20 21 21 117.599 113.535 110.7765 110.9176 111.7309 108.5412 105.5317 111.0372 110.2724 110.6563 108.2516 110.9237 109.6058 106.729 108.321 113.7201 107.7052 110.6487 111.5107 111.081 107.7742 109.4009 110.6339 106.3059 121.5017 121.5644 116.9227 122.048 115.4805 122.4571 119.4427 121.2126 119.3182 115.8103 121.7273 122.4611 118.6058 120.607 120.786 119.6844 119.8041 120.4848 120.7512 119.2409 119.9828 118.3692 120.7714 120.8592 116.6889 122.1295 121.1802 112.0898 111.0996 105.9169 109.1392 109.1438 109.3691 125.0562 113.8651 121.0785 119.9147 121.4474 118.637 120.306 120.4426 119.251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 19 19 19 7 7 7 35 35 36 36 37 37 38 38 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 1 1 7 7 24 24 7 7 25 25 26 26 9 9 13 13 9 9 11 11 1 1 10 10 8 8 16 16 8 8 15 15 3 3 10 10 11 11 27 27 12 12 28 28 12 12 29 29 13 13 30 30 5 5 15 15 16 16 34 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 8 8 8 11 11 7 7 7 19 19 19 13 13 18 18 20 20 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 7 12 24 10 14 8 9 23 31 32 33 10 17 14 17 15 22 20 21 1 12 24 1 12 24 1 12 24 10 25 26 10 25 26 10 25 26 15 16 15 16 15 16 11 13 11 13 11 13 1 14 1 14 3 17 3 17 18 27 18 27 20 28 20 28 21 29 21 29 18 30 18 30 4 17 4 17 5 22 5 22 22 34 22 34 4 14 4 14 6 21 6 21 6 20 6 -44.4931 -168.0633 72.7664 14.8711 -166.4811 163.7434 -76.3116 47.0523 66.4674 -55.9352 -174.6008 178.1922 -1.4052 179.6465 0.0633 -0.8028 179.3796 0.1277 -179.646 179.9284 -60.7136 62.2835 59.7329 179.0908 -57.912 -62.0165 57.3415 -179.6614 -161.9129 75.7714 -40.3047 -45.0665 -167.3822 76.5418 75.0976 -47.2181 -163.2942 -150.866 31.0209 88.1518 -89.9612 -33.2185 148.6685 15.8327 -162.9145 139.1099 -39.6372 -104.1025 77.1503 0.4332 -178.1202 179.2359 0.6826 -1.2527 178.3415 179.9454 -0.4604 -178.993 1.4036 -0.3513 -179.9547 -177.7387 0.3943 0.4104 178.5434 178.0812 -3.7442 -0.0342 178.1405 179.4901 -0.6316 -0.0804 179.798 -179.8165 -0.2291 -0.2138 179.3736 179.7062 -0.4885 1.5862 -178.6086 -0.2718 179.3613 -178.4329 1.2002 180.0024 0.4377 0.1241 -179.4406 0.2316 -179.9921 -179.5941 0.1823 179.9743 0.1983 0.3309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 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-2007.3788 -464.7053 -103.5085 305.6276 34.3872 26.5932 83.5684 -6.4500 -1784.7354 -1479.4866 -454.3222 30.6677 0.9586 7.1520 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 0 288.1675999999998 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728092 0.000000 4.861843 5.220278 0.000000 4.774724 7.869299 4.936509 0.000000 6.117729 5.098794 9.912073 10.817101 0.000000 6.368013 6.323010 10.699932 10.793561 2.701185 0.000000 2.484631 1.467347 4.316818 6.471683 5.738029 6.508121 0.000000 1.486445 2.405833 5.093588 6.104215 5.036714 5.754416 1.553701 0.000000 2.958286 2.482052 2.822675 5.769056 7.125232 8.011315 1.543268 2.547028 0.000000 2.469526 3.800041 2.393239 4.252492 7.871320 8.478189 2.529886 2.866566 1.517118 0.000000 1.404300 4.239221 3.682243 3.687518 7.419390 7.748799 2.856442 2.472994 2.561855 1.418576 0.000000 2.409977 2.922894 6.551539 7.173120 3.774217 4.238244 2.571085 1.516752 3.918948 4.308959 3.717460 0.000000 3.724145 5.023828 1.411036 3.739239 9.275869 9.867108 3.845754 4.273201 2.558642 1.413946 2.414124 5.715594 0.000000 2.381287 5.646496 4.227397 2.394553 8.456353 8.546157 4.252386 3.730282 3.871225 2.480840 1.411665 4.785441 2.817285 0.000000 3.686993 3.109254 7.481652 8.425794 2.503297 3.733500 3.389535 2.534075 4.737756 5.377202 4.938387 1.417043 6.783006 6.043961 0.000000 2.776879 3.996856 7.210895 7.201296 4.218458 3.724182 3.428469 2.555347 4.765237 4.917403 4.101382 1.415602 6.255812 4.916271 2.444673 0.000000 4.218111 6.269129 2.467051 2.472048 10.153670 10.539399 4.985068 5.127502 3.869943 2.478357 2.815819 6.489384 1.413411 2.459573 7.652699 6.849790 0.000000 3.672871 6.508272 3.740702 1.407158 9.765858 9.920927 5.125446 4.886473 4.363151 2.846355 2.422790 6.076298 2.431246 1.405929 7.312577 6.253837 1.417495 0.000000 4.909694 1.463559 5.487530 8.726594 5.935082 7.050010 2.451568 3.740061 3.122569 4.565740 5.244328 4.152420 5.588304 6.633261 4.297000 4.992894 6.915367 7.344037 0.000000 4.803563 4.251382 8.810970 9.511604 1.417596 2.445593 4.615454 3.823434 6.049112 6.673541 6.136873 2.439077 8.086384 7.147587 1.403846 2.805474 8.907828 8.472719 5.214620 0.000000 4.163480 4.952949 8.597104 8.458871 3.681963 2.435871 4.661825 3.854598 6.086562 6.324745 5.501802 2.459054 7.664631 6.237720 2.832146 1.413223 8.242761 7.591846 5.816563 2.438753 0.000000 5.008929 5.063240 9.320007 9.539214 2.377925 1.399641 5.154854 4.354882 6.639228 7.091114 6.386264 2.838638 8.485234 7.243914 2.458650 2.441180 9.181254 8.608236 5.917328 1.419926 1.406820 0.000000 2.730186 2.126813 4.645473 6.549728 5.999117 6.342683 1.112917 2.176160 2.201590 2.924580 3.119896 2.788100 4.142039 4.390077 3.777726 3.193980 5.182432 5.260793 2.631020 4.792548 4.367573 5.051391 0.000000 2.116329 2.635100 5.141544 6.303990 5.094483 6.237006 2.166794 1.109979 2.741097 3.091383 2.839365 2.172547 4.399763 4.030710 2.691031 3.416399 5.267706 5.095589 4.071367 4.071946 4.596749 4.863732 3.080124 0.000000 3.881787 2.886492 2.546153 6.222405 7.832440 8.654745 2.197334 3.506288 1.104644 2.152964 3.368389 4.745690 2.736800 4.559502 5.541700 5.475372 4.107909 4.835048 2.985587 6.783649 6.745881 7.322536 2.480716 3.799303 0.000000 3.533581 2.566269 3.034129 6.266863 7.133030 8.366000 2.157735 2.901380 1.108792 2.171784 3.188882 4.280115 2.997331 4.448096 4.835843 5.351471 4.310149 4.881164 3.291781 6.204862 6.628438 6.997481 3.081031 2.660181 1.771281 0.000000 2.592548 6.216218 5.318691 2.616214 8.366419 8.231877 4.854814 4.053802 4.741375 3.465577 2.180197 4.827486 3.908767 1.091520 6.084037 4.751505 3.450517 2.176917 7.289520 7.049365 5.951144 7.005207 4.931358 4.384997 5.493315 5.308265 0.000000 4.061566 2.850250 7.299686 8.672932 2.783067 4.619706 3.430309 2.732877 4.587256 5.377890 5.143758 2.180965 6.736442 6.324787 1.096974 3.439464 7.699390 7.500438 4.080979 2.176382 3.928923 3.453290 4.077841 2.490755 5.402144 4.437403 6.485795 0.000000 2.432874 4.414516 6.801922 6.395049 5.311167 4.608473 3.512143 2.758060 4.645256 4.525192 3.590083 2.170531 5.755238 4.221465 3.432334 1.093285 6.201081 5.523553 5.334499 3.898493 2.176401 3.431345 3.093472 3.734526 5.297456 5.389766 4.015003 4.338811 0.000000 5.316496 7.203836 2.729547 2.740638 11.230025 11.632024 5.970714 6.200652 4.747380 3.470282 3.914316 7.579140 2.189338 3.455775 8.727807 7.935881 1.098520 2.193958 7.747526 9.994905 9.325454 10.275127 6.151613 6.300574 4.828547 5.110575 4.360577 8.737595 7.263290 0.000000 5.260044 2.143087 4.800038 8.564624 6.970016 8.120011 2.801033 4.243682 2.888642 4.361448 5.304018 4.950069 5.153523 6.655750 5.212535 5.811544 6.536067 7.166651 1.109055 6.234299 6.757982 6.948594 3.042879 4.480034 2.442767 2.974923 7.441178 4.912669 6.017062 7.258181 0.000000 5.007436 2.131574 5.842860 8.801560 6.071707 6.775064 2.705438 3.998400 3.555375 4.836772 5.395696 4.209639 5.858549 6.722719 4.513004 4.748813 7.108950 7.462123 1.109957 5.258553 5.479061 5.710635 2.404723 4.584862 3.308536 4.012887 7.321866 4.554986 5.001130 7.949061 1.808095 0.000000 5.743733 2.058982 6.423858 9.731979 5.667862 7.048930 3.361378 4.436634 4.076912 5.548185 6.189528 4.634671 6.580580 7.594323 4.440811 5.540935 7.923888 8.346632 1.101462 5.201629 6.180464 6.034633 3.619713 4.624866 3.991755 4.041743 8.210295 4.085183 6.045569 8.752202 1.801230 1.804484 0.000000 4.817806 5.890202 9.244846 8.738241 4.534232 2.651750 5.490324 4.745453 6.869936 6.986886 6.085548 3.457376 8.261827 6.658798 3.925877 2.192478 8.728017 7.988452 6.650173 3.424262 1.093921 2.156598 5.040121 5.557064 7.468200 7.507901 6.267233 5.022668 2.530410 9.787277 7.570851 6.181867 7.054049 0.000000 5.671615 6.205212 0.988861 4.923075 10.886140 11.632130 5.290785 6.023679 3.808630 3.237249 4.399667 7.484091 1.989666 4.694908 8.443839 8.091085 2.520559 3.924966 6.420801 9.772825 9.484300 10.252914 5.566857 6.058457 3.483904 3.987537 5.773113 8.266443 7.616357 2.358132 5.679421 6.747084 7.349447 10.090985 0.000000 5.603008 8.465428 4.927306 0.988890 11.679786 11.719030 7.089104 6.863471 6.222229 4.723104 4.406724 8.012318 3.928768 3.236029 9.254353 8.088997 2.529269 1.987867 9.235500 10.382338 9.371326 10.447743 7.174509 7.025890 6.557318 6.677833 3.587246 9.446562 7.280561 2.374222 8.966505 9.330700 10.253700 9.658921 4.715898 0.000000 6.252963 4.887094 9.726792 10.927953 0.986601 3.686001 5.686446 5.048212 6.967275 7.803024 7.473272 4.001288 9.179902 8.571465 2.599698 4.727790 10.120761 9.827792 5.735451 2.004650 4.430675 3.234701 6.104966 4.918708 7.680371 6.827127 8.566897 2.464834 5.809120 11.173949 6.713579 6.042691 5.365399 5.365730 10.701896 11.754825 0.000000 6.905263 6.493713 11.118266 11.444945 2.149773 0.993576 6.869728 6.135349 8.365902 8.941175 8.287039 4.645854 10.348599 9.154534 3.847737 4.398294 11.089099 10.526566 7.204818 2.448617 3.246615 1.957193 6.818997 6.481422 9.020028 8.606982 8.883286 4.556005 5.370082 12.184042 8.291728 7.031731 7.059515 3.612697 12.071527 12.362688 3.110879 0.000000 0.5429479 0.1380076 0.1156465 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11440 LenP2D= 36386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.90029243395 -1069.00569933149 -0.105406897545 -1069.23519094041 -0.229491608919 -1069.25056058382 -0.015369643412 -1069.26244163446 -0.011881050636 -1069.26420544468 -0.001763810223 -1069.26427272625 -0.000067281568 -1069.26428116212 -0.000008435873 -1069.26424986975 0.000031292369 -1069.26424992868 -0.000000058925 -1069.26425019587 -0.000000267195 -1069.26425032387 -0.000000127993 -1069.26425033362 -0.000000009757 -1069.26425033408 -0.000000000452 -1069.26425033413 -0.000000000057 -1069.26425033419 -0.000000000053 -1069.26425033 16 1.065955085006e+03 -6.071827242223e+03 2.151844777240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64040512e+00 1.10432000e+00 -7.04589665e-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 8 8 8 8 8 8 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 -0.004874419 -0.014669887 0.009087675 -0.027331536 -0.007788701 -0.014445305 -0.007234174 0.033576047 -0.001217229 0.002383087 -0.031657036 0.001204015 -0.038124509 -0.007061402 -0.008941947 -0.021457458 -0.006031426 0.016246686 0.020642381 -0.006433100 -0.006865137 -0.033501101 0.013729821 -0.005341703 0.008111075 -0.002483800 0.006490572 -0.001240374 0.019650763 -0.002645269 0.024433718 -0.009144008 0.003566301 0.022167747 0.005494466 -0.009252007 -0.005931242 -0.028798662 0.000638644 -0.003433822 -0.019447215 0.000314196 0.002862376 -0.000170371 0.004040346 -0.001301984 -0.001613948 0.010308472 0.008422307 0.003357490 0.000132065 -0.016368283 0.016139234 -0.000319614 -0.006094605 0.020771691 0.000476185 0.032918011 0.006887005 0.002818793 0.003362343 -0.000354553 0.008660528 0.006922044 0.001058174 0.004471435 -0.001303720 -0.004470882 0.009883751 0.002395571 0.005184934 -0.006618880 0.003917247 0.004132874 0.000748925 -0.003646586 0.005003544 -0.005483691 -0.002040861 -0.003072279 -0.000107012 0.002644528 0.001467122 -0.007376258 0.005100300 0.000138642 0.002871095 0.009424624 0.000958628 0.000009228 0.009864585 0.004471424 0.000176272 0.004205440 -0.000330325 0.010102140 -0.005925433 0.002460755 -0.001396151 -0.005439619 -0.001540333 0.003177357 0.014576435 0.002994306 0.000332266 0.015660507 -0.002040027 0.000464684 -0.000344787 0.001397648 -0.014025104 -0.014419814 -0.001766611 -0.012186325 0.038124509 0.011528038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.29263039120 -1069.29265507086 -0.000024679664 -1069.29265491606 0.000000154809 -1069.29265519578 -0.000000279725 -1069.29265520708 -0.000000011301 -1069.29265521044 -0.000000003360 -1069.29265521058 -0.000000000140 -1069.29265521060 -0.000000000020 -1069.29265521 8 1.064335415437e+03 -6.018280647498e+03 2.126308676121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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0.516665 0.172809 -0.579457 -0.551084 -0.397869 -0.617623 0.371853 -0.510319 0.175157 -0.315676 0.133542 0.222874 0.235303 0.246973 0.239643 0.278961 0.238683 0.262236 0.213936 0.214000 0.208569 0.232263 0.248080 0.358480 0.351949 0.371400 0.381821 0.00000 1.60552497e+00 1.67120448e+00 -6.09057489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0808 4.2478 -1.5481 6.0904 -97.9020 -128.4448 -124.5050 -5.3926 13.2581 -0.1259 19.0486 -11.4942 -7.5544 -5.3926 13.2581 -0.1259 275.8663 38.3342 -25.2360 -14.9494 32.6990 -58.5831 -34.6979 0.9700 4.0657 9.4265 -6595.7739 -2059.7556 -450.3420 -173.1900 394.3324 128.8447 195.2522 32.1778 144.0967 -1808.7451 -1538.9363 -437.4062 19.6730 0.4841 13.6076 0 -1069.2926552 8.856E-9 1.994E-5 14.1621827,-8.5456605,-5.6165222,-4.0092456,9.857086,-0.0936261 C01 [X(C16H16O6)] 1.605525 1.6712045 -0.6090575 @ 0.000011844 -0.000072599 0.000051797 0.000004700 -0.000017059 0.000000070 0.000027004 0.000029287 0.000005225 0.000018553 -0.000015618 0.000002332 -0.000003746 0.000025396 -0.000021424 0.000022492 0.000017787 -0.000033369 -0.000011059 0.000017399 0.000026160 -0.000026635 0.000075956 -0.000067236 -0.000006151 -0.000004302 0.000008847 0.000010746 -0.000013821 0.000008518 0.000012294 0.000027743 -0.000027441 -0.000006590 -0.000022725 0.000019491 -0.000038523 -0.000029888 0.000002603 0.000009671 0.000018212 -0.000004294 -0.000020772 0.000032719 -0.000029837 0.000011295 0.000001954 -0.000002054 0.000006482 -0.000003806 0.000002313 -0.000019749 0.000012848 0.000002546 0.000032006 0.000021620 0.000033649 0.000023522 -0.000027066 0.000038668 -0.000028226 0.000003989 -0.000014885 -0.000024602 -0.000007437 0.000008744 -0.000011381 -0.000007941 -0.000017640 0.000008807 -0.000015212 0.000014632 0.000001967 -0.000002721 0.000002534 0.000004449 0.000000734 0.000005247 0.000002940 -0.000002022 -0.000002332 0.000001949 -0.000010156 0.000005256 0.000002675 -0.000000479 -0.000008339 -0.000007699 -0.000001449 0.000001598 -0.000014243 -0.000007324 -0.000010982 0.000000885 -0.000005137 -0.000016039 -0.000003818 -0.000002187 0.000008847 0.000009834 0.000002433 -0.000005189 -0.000011149 -0.000010562 -0.000001088 -0.000012904 0.000004594 -0.000003815 0.000007251 -0.000007428 0.000008921 0.000015884 -0.000005729 0.000007967 288.1675999999998 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000047610 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6717.inp" -scrdir="/scratch/" chk=000047610-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000047610 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000048 0.040585 0.014070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.801809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.3438865985 252 592 252 80 80 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 38 38 38 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 0 288.1675999999998 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728093 0.000000 4.861843 5.220277 0.000000 4.774724 7.869299 4.936510 0.000000 6.117729 5.098796 9.912073 10.817101 0.000000 6.368012 6.323011 10.699932 10.793561 2.701185 0.000000 2.484631 1.467346 4.316818 6.471683 5.738029 6.508120 0.000000 1.486445 2.405833 5.093588 6.104215 5.036715 5.754416 1.553700 0.000000 2.958287 2.482052 2.822674 5.769056 7.125233 8.011315 1.543268 2.547028 0.000000 2.469526 3.800041 2.393239 4.252492 7.871321 8.478189 2.529887 2.866566 1.517118 0.000000 1.404301 4.239221 3.682243 3.687518 7.419390 7.748798 2.856442 2.472994 2.561855 1.418576 0.000000 2.409977 2.922895 6.551539 7.173121 3.774217 4.238244 2.571085 1.516752 3.918949 4.308960 3.717460 0.000000 3.724145 5.023827 1.411036 3.739239 9.275869 9.867107 3.845754 4.273200 2.558641 1.413945 2.414123 5.715594 0.000000 2.381288 5.646496 4.227396 2.394552 8.456354 8.546157 4.252387 3.730282 3.871225 2.480840 1.411665 4.785442 2.817284 0.000000 3.686993 3.109255 7.481652 8.425794 2.503297 3.733500 3.389535 2.534075 4.737756 5.377203 4.938387 1.417042 6.783006 6.043961 0.000000 2.776879 3.996857 7.210895 7.201297 4.218458 3.724181 3.428469 2.555348 4.765238 4.917404 4.101382 1.415602 6.255812 4.916272 2.444673 0.000000 4.218111 6.269129 2.467051 2.472049 10.153671 10.539399 4.985068 5.127502 3.869943 2.478357 2.815819 6.489384 1.413410 2.459573 7.652699 6.849790 0.000000 3.672871 6.508273 3.740703 1.407158 9.765858 9.920927 5.125447 4.886473 4.363151 2.846356 2.422790 6.076298 2.431246 1.405929 7.312577 6.253838 1.417495 0.000000 4.909694 1.463559 5.487530 8.726594 5.935082 7.050010 2.451568 3.740061 3.122569 4.565740 5.244327 4.152421 5.588304 6.633261 4.297001 4.992895 6.915366 7.344037 0.000000 4.803563 4.251382 8.810970 9.511604 1.417596 2.445592 4.615454 3.823434 6.049112 6.673541 6.136873 2.439076 8.086384 7.147588 1.403846 2.805474 8.907828 8.472719 5.214621 0.000000 4.163479 4.952949 8.597103 8.458871 3.681963 2.435871 4.661824 3.854598 6.086562 6.324745 5.501801 2.459054 7.664630 6.237720 2.832145 1.413223 8.242761 7.591846 5.816562 2.438753 0.000000 5.008928 5.063240 9.320006 9.539214 2.377925 1.399641 5.154853 4.354881 6.639228 7.091113 6.386264 2.838637 8.485233 7.243914 2.458649 2.441180 9.181254 8.608236 5.917327 1.419925 1.406820 0.000000 2.730186 2.126813 4.645473 6.549729 5.999117 6.342682 1.112918 2.176160 2.201591 2.924581 3.119896 2.788100 4.142039 4.390078 3.777726 3.193980 5.182432 5.260793 2.631020 4.792548 4.367572 5.051390 0.000000 2.116329 2.635100 5.141544 6.303990 5.094483 6.237005 2.166794 1.109980 2.741098 3.091383 2.839365 2.172547 4.399763 4.030711 2.691031 3.416399 5.267706 5.095589 4.071367 4.071946 4.596749 4.863732 3.080124 0.000000 3.881787 2.886491 2.546153 6.222405 7.832440 8.654744 2.197334 3.506287 1.104643 2.152964 3.368389 4.745690 2.736800 4.559503 5.541700 5.475372 4.107909 4.835049 2.985586 6.783649 6.745881 7.322536 2.480716 3.799303 0.000000 3.533581 2.566268 3.034129 6.266863 7.133030 8.365999 2.157735 2.901380 1.108793 2.171784 3.188882 4.280115 2.997332 4.448096 4.835843 5.351472 4.310149 4.881165 3.291781 6.204862 6.628438 6.997480 3.081032 2.660180 1.771281 0.000000 2.592548 6.216218 5.318691 2.616213 8.366420 8.231877 4.854814 4.053802 4.741376 3.465577 2.180198 4.827487 3.908767 1.091520 6.084037 4.751506 3.450517 2.176917 7.289520 7.049366 5.951145 7.005207 4.931358 4.384998 5.493316 5.308266 0.000000 4.061565 2.850251 7.299685 8.672931 2.783068 4.619706 3.430309 2.732877 4.587256 5.377890 5.143757 2.180965 6.736441 6.324786 1.096975 3.439464 7.699389 7.500437 4.080980 2.176382 3.928922 3.453289 4.077841 2.490755 5.402144 4.437402 6.485794 0.000000 2.432874 4.414517 6.801922 6.395050 5.311167 4.608473 3.512142 2.758060 4.645257 4.525193 3.590084 2.170531 5.755237 4.221466 3.432334 1.093285 6.201082 5.523554 5.334499 3.898493 2.176401 3.431345 3.093472 3.734526 5.297456 5.389767 4.015004 4.338811 0.000000 5.316497 7.203836 2.729546 2.740639 11.230026 11.632024 5.970714 6.200651 4.747380 3.470281 3.914316 7.579140 2.189338 3.455775 8.727807 7.935882 1.098520 2.193958 7.747525 9.994904 9.325454 10.275127 6.151613 6.300574 4.828547 5.110575 4.360577 8.737595 7.263290 0.000000 5.260044 2.143087 4.800038 8.564624 6.970017 8.120011 2.801033 4.243682 2.888642 4.361448 5.304018 4.950070 5.153523 6.655750 5.212536 5.811545 6.536067 7.166651 1.109055 6.234299 6.757982 6.948594 3.042880 4.480034 2.442767 2.974923 7.441179 4.912670 6.017062 7.258180 0.000000 5.007436 2.131574 5.842860 8.801561 6.071707 6.775063 2.705438 3.998400 3.555375 4.836772 5.395696 4.209639 5.858549 6.722719 4.513004 4.748814 7.108949 7.462123 1.109957 5.258553 5.479060 5.710635 2.404723 4.584862 3.308536 4.012887 7.321867 4.554986 5.001130 7.949061 1.808096 0.000000 5.743734 2.058982 6.423857 9.731980 5.667862 7.048929 3.361378 4.436634 4.076913 5.548185 6.189528 4.634671 6.580580 7.594323 4.440811 5.540935 7.923888 8.346633 1.101462 5.201629 6.180464 6.034632 3.619714 4.624866 3.991755 4.041743 8.210296 4.085183 6.045569 8.752202 1.801230 1.804483 0.000000 4.817805 5.890202 9.244846 8.738241 4.534232 2.651750 5.490324 4.745453 6.869936 6.986886 6.085548 3.457376 8.261827 6.658798 3.925877 2.192477 8.728016 7.988452 6.650173 3.424262 1.093921 2.156598 5.040121 5.557064 7.468200 7.507901 6.267234 5.022668 2.530410 9.787276 7.570852 6.181867 7.054049 0.000000 5.671616 6.205211 0.988861 4.923075 10.886141 11.632131 5.290786 6.023679 3.808630 3.237249 4.399668 7.484092 1.989667 4.694908 8.443839 8.091086 2.520559 3.924967 6.420801 9.772826 9.484300 10.252914 5.566858 6.058457 3.483904 3.987538 5.773114 8.266443 7.616358 2.358132 5.679421 6.747084 7.349447 10.090985 0.000000 5.603008 8.465428 4.927307 0.988890 11.679786 11.719029 7.089104 6.863471 6.222229 4.723104 4.406724 8.012319 3.928768 3.236029 9.254353 8.088997 2.529269 1.987867 9.235499 10.382338 9.371326 10.447742 7.174509 7.025890 6.557318 6.677833 3.587245 9.446562 7.280561 2.374222 8.966506 9.330700 10.253701 9.658920 4.715898 0.000000 6.252963 4.887095 9.726792 10.927953 0.986601 3.686000 5.686445 5.048212 6.967275 7.803024 7.473272 4.001287 9.179902 8.571465 2.599698 4.727789 10.120760 9.827792 5.735451 2.004649 4.430675 3.234699 6.104966 4.918707 7.680370 6.827127 8.566897 2.464834 5.809119 11.173948 6.713580 6.042690 5.365398 5.365729 10.701896 11.754824 0.000000 6.905262 6.493714 11.118266 11.444945 2.149773 0.993577 6.869728 6.135349 8.365903 8.941175 8.287039 4.645854 10.348598 9.154535 3.847737 4.398294 11.089099 10.526566 7.204818 2.448617 3.246615 1.957194 6.818997 6.481422 9.020028 8.606982 8.883287 4.556005 5.370082 12.184042 8.291729 7.031731 7.059515 3.612698 12.071528 12.362688 3.110878 0.000000 C16H16O6 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 0 288.1675999999998 AuxInfo=1/0/N:19,16,21,15,17,14,9,12,18,10,22,13,20,11,7,8,4,6,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOOOCCCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s9;s1s10;s8;s3s10;s11;s12;s12;s13;s4s14s17;s2;s5s15;s16;s6s20s21;s7;s8;s9;s9;s14;s15;s16;s17;s19;s19;s19;s21;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5429478 0.1380076 0.1156465 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= 13530 NPrTT= 69888 LenC2= 11440 LenP2D= 36386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.95585158403 -1069.03980338097 -0.083951796939 -1069.26128386928 -0.221480488306 -1069.28160912907 -0.020325259792 -1069.29069611012 -0.009086981053 -1069.29261641546 -0.001920305334 -1069.29269028112 -0.000073865667 -1069.29269728977 -0.000007008648 -1069.29259044100 0.000106848770 -1069.29259048227 -0.000000041269 -1069.29259083003 -0.000000347754 -1069.29259100171 -0.000000171688 -1069.29259101302 -0.000000011306 -1069.29259101368 -0.000000000656 -1069.29259101378 -0.000000000103 -1069.29259101382 -0.000000000036 -1069.29259101 16 1.064335908490e+03 -6.018281657552e+03 2.126309271450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 4160749568 MDV= 3652417106 LenX= 3652417106 LenY= 3652353161 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.06D+02 8.99D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.31D+02 1.63D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.63D-01 6.67D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.23D-04 1.90D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.63D-08 2.57D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.75D-12 3.62D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.33D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.040 5.461 190.652 4.542 17.012 118.350 480.985 -0.041 368.062 15.512 55.771 218.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.900S 2017-05-14T05:28:33.000+02:00 -18.80263 -18.80091 -18.79459 -18.78945 -18.78048 -18.76749 -9.97508 -9.97339 -9.96582 -9.96441 -9.96401 -9.95887 -9.95773 -9.94015 -9.91170 -9.91084 -9.90840 -9.90642 -9.90417 -9.89757 -9.89501 -9.89458 -0.98204 -0.97790 -0.97215 -0.96901 -0.95339 -0.93684 -0.78255 -0.77347 -0.73332 -0.70631 -0.67650 -0.67260 -0.66390 -0.62361 -0.61063 -0.58294 -0.57598 -0.55767 -0.54164 -0.52309 -0.50583 -0.49537 -0.48456 -0.47295 -0.45795 -0.44365 -0.43345 -0.42386 -0.42028 -0.40925 -0.39900 -0.39002 -0.38358 -0.38115 -0.37303 -0.36725 -0.36318 -0.35142 -0.34918 -0.34458 -0.33738 -0.33337 -0.33053 -0.32662 -0.31312 -0.30635 -0.30066 -0.30021 -0.29156 -0.28164 -0.27351 -0.26403 -0.24040 -0.21316 -0.20529 -0.19225 -0.18919 -0.17959 -0.03010 -0.02614 -0.02185 -0.01914 0.01544 0.01853 0.02986 0.03787 0.06401 0.07275 0.08534 0.09158 0.09621 0.10089 0.11110 0.11732 0.12507 0.12894 0.14280 0.14860 0.15744 0.16069 0.16271 0.16731 0.17419 0.17650 0.18404 0.18691 0.19151 0.19972 0.20511 0.21213 0.21449 0.21787 0.23485 0.24204 0.24891 0.25635 0.26353 0.26717 0.28271 0.28830 0.29191 0.29360 0.30120 0.30491 0.31687 0.32847 0.33170 0.33782 0.34141 0.34985 0.35227 0.35729 0.36108 0.36655 0.37189 0.37978 0.38533 0.38793 0.39517 0.40111 0.40514 0.40836 0.41068 0.41465 0.41810 0.42263 0.43032 0.43692 0.44698 0.44939 0.46076 0.46413 0.48985 0.50510 0.50973 0.51556 0.52573 0.53896 0.55529 0.55800 0.57043 0.58191 0.59123 0.59978 0.62461 0.62803 0.63940 0.65721 0.67022 0.67619 0.69397 0.69497 0.70106 0.70893 0.72488 0.73188 0.74424 0.74840 0.76464 0.77141 0.78112 0.83355 0.84727 0.85899 0.86628 0.86743 0.87617 0.88146 0.89421 0.90642 0.92858 0.94598 0.95730 0.96768 0.97738 0.98103 0.98854 1.00386 1.02478 1.03634 1.04229 1.05187 1.05566 1.07111 1.08372 1.10089 1.11222 1.11690 1.13416 1.13740 1.16054 1.16611 1.21681 1.23225 1.24942 1.27058 1.28350 1.34620 1.37759 1.41952 1.44622 1.50124 1.67636 1.70889 1.74004 1.74737 1.79476 1.85455 22.27089 22.34259 22.50657 22.52387 22.53039 22.57184 22.58604 22.58994 22.64204 22.65682 22.67262 22.68274 22.71537 22.71889 22.79019 22.79405 41.49521 41.50810 41.52610 41.53431 41.56122 41.59176 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 O O O O O O 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 -0.291244 -0.288768 -0.441856 -0.432996 -0.495598 -0.433403 -0.034561 -0.213838 -0.531808 0.221200 0.239804 0.516963 0.172747 -0.579500 -0.551309 -0.397968 -0.617630 0.371718 -0.510219 0.175166 -0.315659 0.133565 0.222938 0.235288 0.246982 0.239643 0.278960 0.238698 0.262251 0.213934 0.213984 0.208568 0.232234 0.248066 0.358480 0.351952 0.371394 0.381824 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 O O O O O O C C C C C C C C C C C C C C C C -0.291244 -0.288768 -0.083376 -0.081044 -0.124204 -0.051579 0.188377 0.021450 -0.045183 0.221200 0.239804 0.516963 0.172747 -0.300539 -0.312611 -0.135717 -0.403696 0.371718 0.144566 0.175166 -0.067594 0.133565 0.00000 -1.53039623e+00 1.82343253e+00 2.73251119e-01 2.88039627e+02 5.46143148e+00 1.90651830e+02 4.54205067e+00 1.70121975e+01 1.18349642e+02 -8.6576 -3.4307 -0.0008 -0.0005 0.0002 5.7219 17.7860 28.2044 38.5717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6568 28.1985 38.4963 49.7822 62.7927 123.0386 148.9367 159.3493 172.0186 196.7552 210.5907 215.8862 231.1261 242.9578 252.6496 264.6587 279.8596 302.6066 308.1449 315.7132 337.3357 349.3286 371.7938 405.8167 429.5636 447.6371 458.6210 484.2488 487.5173 509.0068 526.7637 559.2225 568.7318 585.6315 605.3707 606.6691 627.2730 653.7869 694.5800 715.1774 758.1745 762.4084 769.1853 792.8279 825.8568 841.9374 846.9623 861.5413 907.0330 937.6327 948.3222 954.7505 986.0279 1021.0894 1033.6988 1064.4671 1073.3767 1098.4666 1105.2703 1113.9437 1130.9623 1157.1020 1160.9763 1166.9496 1173.5457 1181.5025 1184.5668 1204.4300 1215.8765 1228.6731 1264.1337 1282.0127 1286.4707 1292.0168 1325.7708 1333.8233 1345.6204 1356.7187 1405.8120 1416.6167 1431.2122 1436.2287 1442.9888 1458.7154 1466.8973 1476.5809 1517.6094 1523.0226 1601.2746 1618.0541 1628.7994 1644.5775 2939.5384 2950.3653 2976.0546 2983.9657 3019.4922 3049.3725 3102.8528 3110.7186 3127.4685 3158.8585 3179.2963 3193.5143 3525.6116 3587.5969 3588.3264 3622.7473 5.0600 6.2088 3.3915 5.9726 3.5635 4.0635 4.7206 1.9708 5.5257 3.2595 6.1484 3.2751 3.3573 4.8134 2.6890 1.3708 5.1127 4.7185 2.7282 1.1208 5.1486 1.3380 5.4944 4.7770 3.3609 3.8865 3.4463 1.1478 4.9881 5.2279 6.4269 6.7885 7.0409 3.5518 3.7084 4.5631 4.5060 6.8909 2.6631 3.4822 5.8630 1.9778 3.4296 3.9072 1.4182 1.6439 1.5973 2.8422 6.2963 3.2212 1.8023 2.3175 5.0757 3.9236 3.2660 5.1489 2.3844 2.7534 1.8872 1.2701 1.2795 1.3813 1.2619 1.4875 1.2338 1.5028 1.5980 1.8944 1.5187 2.4175 1.3047 1.7835 1.6946 1.4121 1.4963 4.2997 1.5188 1.9810 6.0659 3.9740 4.2261 1.1889 2.9268 1.0737 1.1401 1.0528 3.4088 3.3185 7.5223 6.6372 7.1693 7.3076 1.0344 1.0814 1.0772 1.0720 1.1031 1.0964 1.0984 1.0915 1.0918 1.0881 1.0966 1.0928 1.0648 1.0661 1.0660 1.0665 0.0009 0.0029 0.0030 0.0087 0.0083 0.0362 0.0617 0.0295 0.0963 0.0743 0.1607 0.0899 0.1057 0.1674 0.1011 0.0566 0.2359 0.2546 0.1526 0.0658 0.3452 0.0962 0.4475 0.4635 0.3654 0.4588 0.4271 0.1586 0.6985 0.7980 1.0507 1.2508 1.3418 0.7177 0.8007 0.9895 1.0446 1.7354 0.7570 1.0494 1.9857 0.6773 1.1955 1.4470 0.5699 0.6866 0.6751 1.2429 3.0520 1.6685 0.9550 1.2446 2.9076 2.4103 2.0562 3.4374 1.6186 1.9575 1.3583 0.9286 0.9643 1.0897 1.0021 1.1935 1.0011 1.2360 1.3211 1.6191 1.3228 2.1503 1.2284 1.7271 1.6524 1.3888 1.5495 4.5070 1.6203 2.1483 7.0631 4.6987 5.1003 1.4450 3.5906 1.3461 1.4454 1.3524 4.6256 4.5353 11.3640 10.2381 11.2063 11.6449 5.2662 5.5461 5.6214 5.6239 5.9256 6.0070 6.2307 6.2230 6.2921 6.3972 6.5306 6.5664 7.7982 8.0846 8.0874 8.2471 1.7536 2.9822 1.2215 0.7089 1.8753 0.1050 2.7644 0.7943 2.3168 3.3693 0.6366 0.1571 5.3727 1.7209 49.4891 122.6873 6.4669 6.4134 26.8573 154.6837 6.1858 70.2962 11.5568 16.8979 7.5601 28.3871 2.7218 112.6878 7.5108 13.5806 3.7530 1.3831 27.6065 19.3603 24.9066 13.5137 4.9934 8.8313 7.3096 3.0546 34.6928 41.8605 13.1309 2.7206 25.1158 38.5380 39.2255 5.9566 24.8095 5.6146 12.8670 27.4509 68.6752 273.6465 52.3003 137.2399 104.5933 147.4574 291.9494 5.2050 20.5971 26.9487 10.0299 6.0740 30.3669 126.8914 108.4094 6.9692 115.9158 83.3559 1.1225 16.2800 117.5132 38.1049 12.4396 0.8135 10.2083 7.7702 32.7563 52.1966 130.6365 3.5054 46.1265 18.1579 6.1649 15.6301 69.5222 84.0493 158.2892 23.1626 16.6156 227.0217 67.7458 15.2840 12.1562 45.5336 61.9008 14.7663 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