Gaussian 09 GINC-KIMIK2026 CBGUSER 000271937 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16365.inp" -scrdir="/scratch/" chk=000271937.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271937 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 16 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 17 23 13 4 13 32 20 6 7 8 9 11 10 13 14 25 12 26 12 27 15 28 29 15 30 31 17 18 20 19 21 33 22 34 35 22 36 37 24 38 39 40 41 42 1.3753 1.4652 1.2052 1.3731 1.4261 1.0275 1.3068 1.4206 1.433 1.432 1.4309 1.4319 1.3755 1.5046 1.3719 1.0915 1.3727 1.0903 1.4235 1.0917 1.3717 1.0893 1.0895 1.4261 1.0899 1.0891 1.4229 1.4005 1.4694 1.3989 1.4002 1.0957 1.3998 1.0838 1.1037 1.395 1.0877 1.0901 1.5158 1.1035 1.1035 1.0962 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 13 3 6 6 7 5 5 9 5 5 10 5 5 14 6 6 12 7 7 12 6 6 15 9 9 10 2 2 3 8 8 15 11 11 14 17 17 18 1 1 16 16 16 21 17 17 22 4 4 16 18 18 22 19 19 21 1 1 1 24 24 38 23 23 23 40 40 41 1 3 3 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 13 32 32 20 7 8 8 9 11 11 10 13 13 14 25 25 12 26 26 12 27 27 15 28 28 10 29 29 3 7 7 15 30 30 14 31 31 18 20 20 16 19 19 21 33 33 22 34 34 16 35 35 22 36 36 21 37 37 24 38 39 38 39 39 40 41 42 41 42 42 118.3428 118.6632 121.5934 119.7411 118.8855 118.3714 119.0384 122.5896 119.5121 119.2305 121.2571 121.075 119.8919 119.0032 120.429 119.0848 120.4809 120.6083 118.6156 120.7756 120.1528 120.9271 118.9192 120.4768 118.6129 120.91 120.2741 121.0303 118.6952 124.4231 125.0873 110.4862 120.5419 120.7461 118.7114 120.2802 120.9814 118.7377 117.9097 119.2645 122.8258 113.5809 124.7773 121.6418 120.8495 119.1889 119.9616 118.7586 121.6087 119.6327 119.0711 126.2925 114.6364 120.1438 119.6084 120.2478 120.6966 119.313 119.9904 103.0772 108.3277 108.3353 112.8791 112.8809 110.8666 111.3148 111.3201 111.3167 108.0074 108.0083 106.6716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 13 32 4 4 32 32 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 10 10 5 5 25 25 6 6 26 26 7 7 27 27 6 6 28 28 8 8 30 30 18 18 20 20 17 17 20 20 17 17 18 18 1 1 16 16 16 16 33 33 17 17 34 34 18 18 36 36 1 1 1 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 17 17 23 23 23 4 4 13 13 13 13 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 16 19 24 38 39 20 20 2 7 2 7 16 35 9 11 9 11 10 13 10 13 14 25 14 25 12 26 12 26 15 28 15 28 12 27 12 27 2 3 2 3 15 30 15 30 10 29 10 29 9 29 9 29 14 31 14 31 11 31 11 31 1 19 1 19 21 33 21 33 4 35 4 35 22 34 22 34 22 36 22 36 21 37 21 37 19 37 19 37 40 41 42 40 41 42 40 41 42 -179.8558 0.1663 179.926 -60.2449 60.0913 179.7836 -0.773 -0.4237 -179.7775 -179.8777 0.7685 -179.9838 0.04 0.5805 -179.6337 -179.148 0.6378 -0.9587 -178.9485 178.7595 0.7697 -0.5018 178.6632 179.7818 -1.0533 0.037 179.7705 -179.7443 -0.0107 -0.3014 179.8989 179.4805 -0.3193 0.7053 -178.9442 178.7126 -0.9368 98.4535 -82.198 -79.5779 99.7706 0.0189 179.7322 -179.1343 0.579 -0.309 179.4828 179.9632 -0.245 -0.0614 -179.858 179.595 -0.2015 -0.1845 -179.8973 179.6106 -0.1022 0.3305 -179.9504 -179.3885 0.3306 -179.9855 -0.0067 0.0428 -179.9784 0.008 -179.9868 179.9786 -0.0161 -179.2482 0.7308 0.7816 -179.2395 179.9792 -0.0184 0.0029 -179.9947 -0.0056 -179.9985 179.9892 -0.0038 -0.0002 179.9974 179.9975 -0.0049 0.0015 -179.9961 179.9944 -0.0032 179.9373 -59.4987 59.3746 63.2955 -176.1406 -57.2673 -63.411 57.1529 176.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12992 LenP2D= 40148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00555 0.00579 0.00854 0.01284 0.01484 0.01651 0.01684 0.01709 0.01716 0.01747 0.01820 0.01906 0.01943 0.01977 0.01991 0.02017 0.02050 0.02057 0.02082 0.02091 0.02094 0.02099 0.02105 0.02118 0.02127 0.02129 0.02137 0.02161 0.02262 0.02283 0.02689 0.02731 0.04117 0.05084 0.05462 0.05649 0.05789 0.05824 0.10997 0.13513 0.13746 0.15860 0.15931 0.15977 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16018 0.16047 0.16105 0.16296 0.19833 0.21853 0.21997 0.22001 0.22102 0.22329 0.22399 0.22623 0.23186 0.23497 0.23971 0.24383 0.24687 0.24778 0.25042 0.25175 0.25576 0.28010 0.28321 0.31081 0.32733 0.33235 0.33300 0.33316 0.33796 0.33869 0.34024 0.34171 0.34565 0.34623 0.34773 0.34790 0.34812 0.34835 0.34882 0.34904 0.35004 0.35136 0.35492 0.36176 0.37046 0.38160 0.38885 0.39792 0.40902 0.41110 0.41312 0.41685 0.42784 0.43015 0.44097 0.44480 0.45740 0.45898 0.47142 0.48473 0.48642 0.48790 0.49871 0.50093 0.51288 0.65021 0.85586 RFO step: Lambda=-1.11092616D-07. 1 2 0.00094768 0.00000046 0.00000026 0.00000019 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 2.65551 2.79154 2.38069 2.61465 2.66365 1.95138 2.49438 2.74710 2.73650 2.71950 2.70844 2.71100 2.65210 2.85844 2.64060 2.06860 2.63774 2.07220 2.69302 2.06876 2.63649 2.07234 2.06906 2.70238 2.07031 2.06972 2.70503 2.68656 2.76902 2.67545 2.66012 2.06866 2.66914 2.06641 2.08864 2.67462 2.06868 2.07058 2.88387 2.09610 2.09606 2.08838 2.08503 2.08514 2.06271 2.11027 2.10541 2.06554 2.03692 2.06425 2.05862 2.15941 2.08979 2.08491 2.10826 2.09336 2.17288 2.01690 2.11362 2.08590 2.08269 2.10626 2.07278 2.10402 2.11678 2.06543 2.10093 2.11243 2.06923 2.10145 2.09372 2.10285 2.08655 2.15272 2.14236 1.98564 2.10574 2.09025 2.08708 2.08973 2.10219 2.09104 2.06824 2.09204 2.12290 2.02120 2.15865 2.10334 2.11392 2.05169 2.11758 2.08929 2.10883 2.08506 2.09915 2.14632 2.03771 2.08823 2.09649 2.09847 2.10335 2.08236 2.09747 1.86516 1.90742 1.90766 1.94341 1.94317 1.89647 1.91943 1.93251 1.93276 1.89250 1.89252 1.89308 -3.13691 0.00457 3.13617 -1.04205 1.03135 3.07550 0.00224 -0.06597 -3.13401 3.00882 -0.05922 3.14030 -0.00488 0.03116 -3.13300 -3.06651 0.05252 -0.06952 3.08256 3.02542 -0.10569 -0.04319 3.05050 -3.13827 -0.04458 0.02079 -3.13781 -3.09794 0.02665 -0.02250 3.13282 3.09628 -0.03158 0.05736 -3.09349 -3.09381 0.03852 2.40862 -0.80603 -0.72290 2.34563 0.00293 3.12813 -3.09085 0.03435 -0.03498 3.11913 3.12392 -0.00516 -0.00439 3.12480 -3.13653 -0.00734 -0.01858 -3.13759 3.10904 -0.00998 0.02883 -3.13519 -3.09640 0.02277 -3.14098 0.00072 0.00487 -3.13661 -0.00035 -3.13961 3.13690 -0.00236 -3.13234 0.01262 0.01365 -3.12457 3.14122 -0.00078 -0.00049 3.14069 -0.00025 -3.14059 3.13892 -0.00142 -0.00013 3.14109 -3.14132 -0.00010 0.00050 -3.14072 3.14084 -0.00038 3.14062 -1.05137 1.04924 1.05879 -3.13320 -1.03258 -1.06058 1.03061 3.13123 -0.00001 -0.00006 0.00003 0.00003 -0.00008 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 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0.00012 -0.00007 -0.00035 0.00029 -0.00012 0.00052 0.00000 -0.00007 -0.00024 -0.00031 0.00083 0.00095 0.00107 0.00119 0.00035 0.00025 -0.00035 -0.00044 -0.00023 0.00004 -0.00015 0.00011 0.00011 -0.00001 0.00021 0.00009 0.00017 0.00029 -0.00009 0.00003 0.00010 0.00010 0.00010 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 0.00001 -0.00020 0.00012 0.00007 -0.00031 -0.00002 0.00005 -0.00005 -0.00004 -0.00008 -0.00006 -0.00004 -0.00008 -0.00013 -0.00005 0.00001 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00002 -0.00010 -0.00002 -0.00003 -0.00012 0.00009 -0.00006 -0.00007 -0.00012 0.00000 -0.00009 -0.00007 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00000 -0.00016 0.00017 0.00001 0.00001 -0.00006 0.00004 -0.00004 -0.00002 0.00006 0.00003 0.00006 -0.00009 0.00007 0.00016 -0.00024 0.00002 0.00005 -0.00008 -0.00004 -0.00008 0.00012 0.00005 0.00007 -0.00012 0.00002 -0.00008 0.00005 0.00000 -0.00035 0.00035 -0.00003 -0.00007 0.00010 -0.00003 -0.00009 0.00012 -0.00007 0.00012 -0.00004 -0.00014 -0.00003 0.00016 -0.00005 -0.00003 0.00008 -0.00013 0.00008 0.00006 -0.00007 0.00003 0.00004 0.00005 0.00009 -0.00014 0.00005 0.00006 -0.00011 -0.00006 0.00009 -0.00002 -0.00006 -0.00002 0.00007 0.00011 0.00004 0.00005 -0.00007 -0.00007 -0.00006 -0.00003 -0.00059 -0.00070 -0.00076 -0.00063 -0.00054 -0.00073 0.00012 -0.00001 0.00030 0.00016 -0.00043 -0.00023 -0.00007 -0.00008 0.00012 0.00010 -0.00008 -0.00002 -0.00028 -0.00022 -0.00014 -0.00030 0.00005 -0.00010 0.00014 -0.00004 0.00016 -0.00002 0.00001 0.00005 -0.00001 0.00003 0.00015 0.00012 0.00009 0.00006 0.00061 0.00076 0.00066 0.00081 0.00007 0.00003 0.00022 0.00018 -0.00008 -0.00001 0.00011 0.00018 -0.00007 -0.00014 -0.00004 -0.00011 -0.00008 0.00007 -0.00012 0.00003 0.00004 -0.00011 0.00009 -0.00006 -0.00030 0.00024 -0.00009 0.00045 -0.00001 -0.00006 -0.00023 -0.00028 0.00100 0.00081 0.00122 0.00103 0.00030 0.00023 -0.00028 -0.00035 -0.00017 0.00004 -0.00012 0.00009 0.00009 -0.00001 0.00016 0.00006 0.00013 0.00024 -0.00008 0.00002 0.00011 0.00011 0.00010 0.00007 0.00007 0.00006 0.00004 0.00004 0.00002 2.65552 2.79134 2.38081 2.61472 2.66334 1.95136 2.49444 2.74705 2.73645 2.71942 2.70838 2.71096 2.65202 2.85831 2.64055 2.06861 2.63768 2.07217 2.69295 2.06873 2.63644 2.07231 2.06904 2.70228 2.07029 2.06969 2.70491 2.68665 2.76897 2.67538 2.66000 2.06866 2.66906 2.06634 2.08861 2.67459 2.06865 2.07056 2.88384 2.09608 2.09606 2.08836 2.08500 2.08511 2.06276 2.11027 2.10525 2.06572 2.03693 2.06426 2.05856 2.15946 2.08974 2.08489 2.10832 2.09339 2.17294 2.01681 2.11370 2.08605 2.08245 2.10628 2.07283 2.10394 2.11674 2.06535 2.10106 2.11248 2.06930 2.10133 2.09374 2.10277 2.08660 2.15273 2.14201 1.98599 2.10571 2.09018 2.08718 2.08970 2.10210 2.09116 2.06817 2.09216 2.12285 2.02106 2.15863 2.10350 2.11386 2.05166 2.11766 2.08916 2.10891 2.08512 2.09909 2.14634 2.03775 2.08828 2.09658 2.09833 2.10340 2.08242 2.09736 1.86510 1.90751 1.90764 1.94335 1.94315 1.89655 1.91953 1.93255 1.93281 1.89243 1.89245 1.89302 -3.13693 0.00399 3.13547 -1.04281 1.03072 3.07496 0.00151 -0.06584 -3.13402 3.00912 -0.05906 3.13987 -0.00511 0.03109 -3.13308 -3.06639 0.05263 -0.06960 3.08254 3.02514 -0.10591 -0.04333 3.05019 -3.13821 -0.04468 0.02093 -3.13785 -3.09778 0.02663 -0.02250 3.13286 3.09627 -0.03155 0.05751 -3.09338 -3.09372 0.03858 2.40922 -0.80527 -0.72224 2.34645 0.00300 3.12816 -3.09063 0.03453 -0.03506 3.11912 3.12402 -0.00498 -0.00446 3.12466 -3.13657 -0.00745 -0.01866 -3.13753 3.10891 -0.00995 0.02888 -3.13530 -3.09631 0.02270 -3.14128 0.00096 0.00478 -3.13616 -0.00036 -3.13967 3.13668 -0.00263 -3.13134 0.01343 0.01487 -3.12354 3.14153 -0.00055 -0.00077 3.14034 -0.00043 -3.14055 3.13879 -0.00133 -0.00004 3.14108 -3.14115 -0.00004 0.00063 -3.14048 3.14075 -0.00036 3.14073 -1.05126 1.04934 1.05886 -3.13313 -1.03253 -1.06054 1.03065 3.13125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.003976 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.557558e-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 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 16 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 17 23 13 4 13 32 20 6 7 8 9 11 10 13 14 25 12 26 12 27 15 28 29 15 30 31 17 18 20 19 21 33 22 34 35 22 36 37 24 38 39 40 41 42 1.4052 1.4772 1.2598 1.3836 1.4095 1.0326 1.32 1.4537 1.4481 1.4391 1.4332 1.4346 1.4034 1.5126 1.3973 1.0947 1.3958 1.0966 1.4251 1.0947 1.3952 1.0966 1.0949 1.43 1.0956 1.0952 1.4314 1.4217 1.4653 1.4158 1.4077 1.0947 1.4124 1.0935 1.1053 1.4153 1.0947 1.0957 1.5261 1.1092 1.1092 1.1051 1.1033 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 4 4 13 3 6 6 7 5 5 9 5 5 10 5 5 14 6 6 12 7 7 12 6 6 15 9 9 10 2 2 3 8 8 15 11 11 14 17 17 18 1 1 16 16 16 21 17 17 22 4 4 16 18 18 22 19 19 21 1 1 1 24 24 38 23 23 23 40 40 41 1 3 3 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 13 32 32 20 7 8 8 9 11 11 10 13 13 14 25 25 12 26 26 12 27 27 15 28 28 10 29 29 3 7 7 15 30 30 14 31 31 18 20 20 16 19 19 21 33 33 22 34 34 16 35 35 22 36 36 21 37 37 24 38 39 38 39 39 40 41 42 41 42 42 118.1848 120.9096 120.6312 118.347 116.707 118.2729 117.9501 123.7253 119.736 119.4567 120.7944 119.9405 124.4971 115.5599 121.1016 119.513 119.3293 120.6798 118.7614 120.5516 121.2827 118.3404 120.3747 121.0333 118.5579 120.4041 119.9615 120.4843 119.5503 123.342 122.7482 113.7688 120.6498 119.7627 119.5809 119.7326 120.4469 119.808 118.5014 119.8651 121.633 115.806 123.6816 120.5124 121.1184 117.5529 121.3285 119.7075 120.8272 119.4653 120.2726 122.9748 116.7523 119.6469 120.1198 120.2333 120.5133 119.3106 120.1761 106.8661 109.2869 109.3008 111.3491 111.3355 108.6599 109.9751 110.7247 110.7391 108.4323 108.4332 108.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 17 17 17 13 32 4 4 32 32 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 9 9 5 5 13 13 5 5 10 10 5 5 25 25 6 6 26 26 7 7 27 27 6 6 28 28 8 8 30 30 18 18 20 20 17 17 20 20 17 17 18 18 1 1 16 16 16 16 33 33 17 17 34 34 18 18 36 36 1 1 1 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 17 17 23 23 23 4 4 13 13 13 13 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 16 19 24 38 39 20 20 2 7 2 7 16 35 9 11 9 11 10 13 10 13 14 25 14 25 12 26 12 26 15 28 15 28 12 27 12 27 2 3 2 3 15 30 15 30 10 29 10 29 9 29 9 29 14 31 14 31 11 31 11 31 1 19 1 19 21 33 21 33 4 35 4 35 22 34 22 34 22 36 22 36 21 37 21 37 19 37 19 37 40 41 42 40 41 42 40 41 -179.7315 0.2621 179.6892 -59.7053 59.0921 176.2134 0.1283 -3.7796 -179.5655 172.3929 -3.393 179.9257 -0.2796 1.7853 -179.5074 -175.6979 3.0094 -3.9832 176.6176 173.3436 -6.0556 -2.4746 174.7805 -179.8094 -2.5543 1.1909 -179.7832 -177.4987 1.5272 -1.2894 179.4971 177.4039 -1.8096 3.2866 -177.2442 -177.2624 2.2069 138.0035 -46.1822 -41.4193 134.3949 0.1677 179.2284 -177.0924 1.9684 -2.0044 178.7128 178.9872 -0.2956 -0.2515 179.038 -179.7101 -0.4206 -1.0644 -179.7709 178.1347 -0.5718 1.6521 -179.6331 -177.4104 1.3045 -179.9648 0.0414 0.2792 -179.7145 -0.0202 -179.8864 179.7312 -0.135 -179.4697 0.7232 0.7822 -179.0249 179.9789 -0.0448 -0.0278 179.9485 -0.0145 -179.9424 179.8467 -0.0813 -0.0077 179.9711 -179.9843 -0.0055 0.0288 -179.9498 179.9566 -0.0219 179.9442 -60.2392 60.1173 60.6642 -179.5192 -59.1626 -60.7667 59.0499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.768841 0.000000 4.821663 2.330099 0.000000 3.998224 2.774028 1.373108 0.000000 7.607137 3.369432 3.203766 4.472679 0.000000 8.704053 4.635734 4.470023 5.795863 1.420564 0.000000 7.124570 2.408520 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7.275869 2.505197 6.816730 2.515401 0.000000 4.653673 3.248013 1.032628 2.106334 2.759597 4.013898 2.555023 2.661425 4.828562 3.725854 4.842653 4.724712 2.106025 3.798635 4.761015 3.983780 4.891747 4.848076 6.266498 2.519795 6.226248 6.825975 5.983831 6.028162 2.311290 5.832660 4.162076 5.842095 5.677999 4.273988 5.716020 0.000000 4.560087 4.206176 3.855836 2.526604 6.791410 8.210269 5.984741 6.538183 8.815036 6.823168 9.170026 8.217954 4.495056 7.707141 8.959339 2.158530 3.432778 1.094688 3.923218 2.710749 2.186853 3.442958 5.877701 6.962388 5.599447 9.904943 6.538725 10.216820 8.934266 7.799331 9.872886 4.628605 0.000000 2.765071 8.576253 6.994237 5.856505 9.722087 10.998374 9.429159 9.059195 11.875660 10.467162 11.536209 11.647647 8.266507 9.724807 10.961799 3.467615 2.187897 3.922216 1.093496 4.692570 3.440684 2.170304 2.566967 4.082936 8.204296 12.852653 10.461723 12.542088 12.472888 9.443873 11.574798 7.057860 5.016683 0.000000 2.355558 4.748671 2.562048 2.133543 4.993769 6.219750 4.818296 4.502450 7.095879 5.929887 6.836784 6.984212 3.969057 5.336699 6.462339 2.196984 2.687722 3.487680 4.100237 1.105261 4.659896 4.897766 3.742565 4.068512 3.843060 8.061013 6.173084 7.834903 7.884520 5.398459 7.236486 2.309228 3.802142 4.797615 0.000000 5.330439 6.664004 6.316784 4.943978 9.276168 10.701977 8.509355 8.906295 11.333653 9.324231 11.603135 10.723535 7.021016 9.973374 11.285619 3.453731 3.927414 2.174045 3.446633 4.692588 1.094697 2.182168 6.220403 7.623056 7.912787 12.420938 8.973483 12.662931 11.405527 9.912274 12.133935 6.986553 2.526211 4.342438 5.623200 0.000000 4.650939 8.498837 7.532068 6.185751 10.484844 11.871397 9.935096 9.933250 12.638631 10.871710 12.597034 12.196111 8.554644 10.801722 12.118868 3.938236 3.435081 3.435123 2.170445 5.403412 2.182388 1.095702 4.947428 6.471617 8.962650 13.689051 10.661625 13.649726 12.947852 10.585673 12.844839 7.921649 4.354813 2.486731 5.973172 2.517316 0.000000 2.120129 8.853721 6.850719 6.044811 9.080929 10.218264 9.127067 8.235823 11.248626 10.285080 10.493026 11.289760 8.238988 8.604849 9.756818 4.093407 2.758363 5.109915 2.833677 4.749482 5.154098 4.180414 1.109207 2.189001 7.510808 12.134018 10.517024 11.444876 12.203530 8.192401 10.202609 6.600940 6.106112 2.324000 4.360332 6.179506 4.693724 0.000000 2.120291 8.807715 6.846825 6.041456 9.240817 10.330864 9.108800 8.643345 11.187766 10.099907 10.750555 11.097225 8.219410 9.163007 10.216503 4.088193 2.754238 5.103641 2.828804 4.743145 5.147563 4.174412 1.109189 2.188817 8.001756 12.060132 10.223749 11.658687 11.910453 8.946690 10.755149 6.594553 6.099061 2.320665 4.348629 6.172434 4.687806 1.802199 0.000000 3.384230 9.918719 7.673367 7.236345 9.392975 10.263088 9.632373 8.638529 11.252265 10.698042 10.355291 11.464008 9.071031 8.781097 9.659973 5.785795 4.605154 7.039333 5.017787 5.960343 7.317706 6.426302 2.168518 1.105125 8.193529 11.984355 11.059764 11.155583 12.341568 8.432091 9.965251 7.116016 7.939279 4.493250 5.172315 8.387006 6.969093 2.533532 2.533980 0.000000 2.667345 8.527696 6.277532 5.977314 7.992194 8.834493 8.138998 7.424996 9.714899 9.110840 9.057231 9.855149 7.640733 7.715054 8.537148 4.899533 4.004653 6.248115 4.810047 4.779413 6.792634 6.174446 2.176696 1.103350 7.059117 10.451638 9.449164 9.848772 10.687040 7.563700 8.968073 5.669644 7.015214 4.629854 3.890077 7.878479 6.916038 3.106170 2.533475 1.791579 0.000000 2.666575 8.573443 6.280158 5.979358 7.806117 8.701498 8.157547 6.947687 9.782596 9.312655 8.750087 10.068275 7.660056 7.045716 7.983115 4.903119 4.007111 6.252651 4.813059 4.784425 6.797371 6.178620 2.176921 1.103406 6.499337 10.534374 9.762087 9.594449 11.008883 6.658901 8.299999 5.675267 7.020572 4.632044 3.901570 7.883836 6.920401 2.534646 3.106207 1.791634 1.790559 0.000000 0.4019241 0.1005874 0.0860484 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= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13007 LenP2D= 40134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1031.09366089352 -1031.01623439509 0.077426498423 -1031.34879109349 -0.332556698399 -1031.40163624865 -0.052845155161 -1031.48719559084 -0.085559342187 -1031.49208681554 -0.004891224701 -1031.49310752246 -0.001020706923 -1031.49327870143 -0.000171178962 -1031.49331254970 -0.000033848270 -1031.49334124216 -0.000028692459 -1031.49334084753 0.000000394624 -1031.49334171545 -0.000000867920 -1031.49334180983 -0.000000094380 -1031.49334187145 -0.000000061619 -1031.49334187427 -0.000000002822 -1031.49334187435 -0.000000000079 -1031.49334187435 0.000000000003 -1031.49334187 17 1.027415042972e+03 -6.010665894332e+03 2.147651213949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13773028e-01 2.37899847e+00 -5.01568271e-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 42 8 8 7 7 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 1 -0.002514836 0.010626016 -0.003547766 0.009129698 -0.069924439 0.021598206 -0.002860156 -0.008966808 0.002879949 -0.001900131 -0.004956240 0.001413856 0.010229998 -0.003669725 0.003297861 -0.014527946 0.006780201 -0.004572758 0.007024770 -0.000389209 0.011967154 0.010928748 -0.010139539 -0.008885888 -0.009197009 0.009505508 0.009619043 -0.005544622 -0.003546575 -0.014916835 -0.005322003 -0.002973930 -0.015172180 0.005677422 -0.009022521 -0.013037313 -0.001388023 0.072317503 -0.021778684 -0.006668114 0.009061711 0.012896222 0.002921594 0.004735209 0.015958491 -0.005154373 0.003747858 -0.002037879 -0.008079102 -0.006037734 0.000360391 -0.005839795 -0.013821257 0.003076183 0.003471378 0.002445123 -0.000110644 0.012604106 0.002899744 0.001286309 -0.003533716 -0.010387185 0.002449726 0.012434194 -0.000647639 0.002369440 -0.009420630 -0.000787015 -0.001364452 0.000859764 0.008627338 -0.002391508 0.002376463 -0.001009135 0.001067955 -0.003652468 0.001669009 -0.001242380 0.002368902 -0.001561546 -0.000322551 -0.004290026 0.001904807 -0.001376572 -0.002078670 -0.000046847 -0.003502337 0.001905263 0.000075557 0.003361400 -0.002966138 0.002606886 0.002121508 -0.002352123 0.002736005 -0.001699136 -0.001018111 0.002155312 -0.000822380 0.004487691 0.004753121 -0.000639917 -0.005677146 -0.000523925 -0.000799289 0.001263805 -0.004489097 0.001526647 0.003723667 -0.000910581 0.000922384 0.004151466 0.002835521 0.000807881 0.004454022 0.002328618 -0.000843059 0.003852150 0.004699071 -0.000720699 0.000698246 -0.002437799 -0.003332312 -0.000578207 -0.000261370 0.004135929 0.072317503 0.011043531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.50717209712 -1031.50728251166 -0.000110414543 -1031.50728054261 0.000001969055 -1031.50730915512 -0.000028612516 -1031.50730828658 0.000000868538 -1031.50730955462 -0.000001268031 -1031.50730960997 -0.000000055356 -1031.50730962917 -0.000000019193 -1031.50730963042 -0.000000001259 -1031.50730963057 -0.000000000149 -1031.50730963061 -0.000000000034 -1031.50730963 11 1.026386892461e+03 -5.987487254746e+03 2.136602774064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798585 -18.734944 -14.062005 -14.038580 -10.004279 -9.971499 -9.965635 -9.939833 -9.933313 -9.927881 -9.926779 -9.919597 -9.917553 -9.917458 -9.916728 -9.916362 -9.915705 -9.915625 -9.915167 -9.912702 -9.910754 -9.904019 -9.902467 -9.902420 -0.974074 -0.961697 -0.916037 -0.807280 -0.790568 -0.768747 -0.755238 -0.717456 -0.713374 -0.687583 -0.681324 -0.666581 -0.663862 -0.607157 -0.589458 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0.51570 0.25241 0.49081 0.20003 0.51041 0.20314 0.51688 0.23861 0.51018 0.24226 0.51530 0.25327 0.51582 0.25772 0.51448 0.27424 0.51443 0.27383 0.50734 0.28143 0.50846 0.25986 0.50850 0.26077 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 42 O O N N 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 H -0.290541 -0.211834 -0.406902 0.056504 0.190715 0.397665 0.149811 -0.396987 -0.433672 -0.385078 -0.425815 -0.239225 0.109181 -0.251729 -0.244983 0.260899 0.241938 -0.348445 -0.354436 -0.377327 -0.246943 -0.231167 -0.241447 -0.685575 0.273517 0.241560 0.270545 0.239651 0.234501 0.231514 0.231888 0.309160 0.286447 0.244505 0.247561 0.231425 0.226455 0.211278 0.211740 0.211229 0.231689 0.230728 0.00000 5.34069572e-01 2.60252867e+00 -7.90673418e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3575 6.6150 -0.2010 6.7558 -101.9739 -139.8243 -137.5876 1.5433 6.9945 3.9325 24.4880 -13.3624 -11.1256 1.5433 6.9945 3.9325 33.9904 52.7750 12.3098 44.2593 69.5002 -21.4945 -42.6384 -2.0029 16.1235 -29.2788 -11183.9988 -2831.6403 -842.1818 -111.7030 20.5524 -101.9946 -216.3230 -347.9276 -176.7308 -2265.5072 -2307.4812 -574.4689 -8.6194 -119.8328 8.6214 0 -1031.5073096 9.808E-9 2.685E-5 18.2062326,-9.9346124,-8.2716202,1.1474043,5.2002598,2.9236899 C01 [X(C20H18N2O2)] 0.5340696 2.6025287 -0.0790673 @ 0.000042786 0.000033166 -0.000010916 -0.000021986 -0.000030817 0.000008769 -0.000119461 -0.000057060 -0.000009814 0.000022399 -0.000012942 0.000016866 -0.000003863 0.000010687 -0.000006488 0.000006878 -0.000004695 0.000005986 -0.000023930 -0.000058634 -0.000038832 -0.000037288 0.000003063 -0.000031758 0.000025317 -0.000016888 -0.000010851 0.000009310 -0.000005077 0.000021667 0.000018474 -0.000005301 0.000009084 0.000006044 0.000013128 0.000025080 0.000063009 0.000136431 -0.000012642 -0.000008208 -0.000005009 -0.000010751 0.000011471 -0.000010468 -0.000012198 -0.000018873 0.000084064 0.000007542 0.000016656 -0.000069304 0.000049469 0.000049981 -0.000037235 -0.000003126 0.000016836 0.000029353 -0.000007746 0.000019171 0.000015583 -0.000022647 -0.000037350 0.000022465 0.000006499 -0.000025813 0.000024405 0.000000602 -0.000025106 -0.000042706 0.000008411 0.000017559 -0.000020127 0.000002820 -0.000001938 0.000011349 0.000018435 0.000007167 -0.000018257 -0.000002162 0.000007440 0.000001602 0.000013387 0.000008526 -0.000001565 0.000005548 0.000004850 0.000002180 0.000002939 0.000000812 -0.000004586 -0.000012515 -0.000008839 -0.000009496 -0.000016638 0.000025145 -0.000002868 0.000020187 -0.000000150 0.000003905 0.000008019 -0.000016141 -0.000014633 -0.000002129 0.000009617 -0.000007329 -0.000007633 0.000012652 0.000017305 0.000006555 -0.000007303 -0.000005537 0.000004371 -0.000014306 0.000013521 -0.000004219 -0.000008724 -0.000001329 -0.000002200 -0.000019165 0.000004315 -0.000007918 -0.000002558 0.000006976 0.000004172 -0.000001097 0.000008365 -0.000013225 300.2261999999998 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271937 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17176.inp" -scrdir="/scratch/" chk=000271937-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271937 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000241 0.000059 0.062986 0.021949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.830557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.9902600329 276 648 276 84 84 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 42 42 42 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891778 0.000000 4.870346 2.350736 0.000000 4.092764 2.816908 1.383614 0.000000 7.283007 3.675917 3.061320 4.407499 0.000000 8.457767 4.879986 4.429909 5.801452 1.453704 0.000000 7.173818 2.436558 2.448168 3.750303 1.448093 2.490880 0.000000 6.630385 4.183104 3.067967 4.212928 1.439096 2.478975 2.545983 0.000000 9.378329 5.121082 5.119881 6.488734 2.496861 1.433245 2.850959 3.792177 0.000000 8.263194 2.924315 3.573261 4.773932 2.468852 2.839175 1.403430 3.806730 2.442557 0.000000 8.917919 6.131900 5.409399 6.732350 2.494490 1.434601 3.803626 2.834558 2.493508 4.273535 0.000000 9.304559 4.327960 4.787706 6.070564 2.867280 2.458473 2.465265 4.302404 1.395835 1.425084 3.769561 0.000000 6.260952 1.259806 1.409545 2.429989 2.620335 3.916630 1.512623 3.106871 4.358195 2.467687 5.112022 3.805699 0.000000 7.230208 5.570509 4.358825 5.422143 2.470034 2.844112 3.815077 1.397345 4.276303 4.935972 2.443464 5.129591 4.502971 0.000000 8.371785 6.422867 5.386980 6.581029 2.869741 2.463391 4.316846 2.456616 3.771471 5.131632 1.395173 4.920526 5.351652 1.430038 0.000000 2.403131 5.111393 3.666399 2.416508 6.590179 7.951437 6.109666 6.118637 8.736704 7.130888 8.701749 8.390040 4.845189 7.075762 8.326139 0.000000 1.405235 6.482125 4.807718 3.708933 7.563276 8.858589 7.241363 6.972838 9.714315 8.293885 9.469512 9.476224 6.096291 7.750391 8.982068 1.431442 0.000000 3.705329 5.069397 4.260196 2.877259 7.254725 8.665729 6.581259 6.874758 9.356121 7.498630 9.529834 8.853184 5.153976 7.940163 9.219432 1.421667 2.452004 0.000000 2.487129 7.552840 6.095341 4.887537 8.921192 10.241537 8.542284 8.313677 11.082620 9.563450 10.862159 10.790249 7.314297 9.083393 10.346479 2.472126 1.415786 2.828820 0.000000 2.772850 4.127152 2.301808 1.319971 5.163092 6.501668 4.742388 4.755053 7.298867 5.814688 7.265026 7.017586 3.604673 5.762819 6.956065 1.465303 2.507005 2.520596 3.807396 0.000000 4.235925 6.374138 5.666766 4.284404 8.653983 10.067960 7.982949 8.224901 10.762558 8.875009 10.907858 10.239812 6.542247 9.239559 10.546716 2.463984 2.832717 1.407677 2.455252 3.811644 0.000000 3.758050 7.500958 6.447177 5.110752 9.397221 10.779188 8.860102 8.860876 11.550141 9.814541 11.510368 11.127244 7.498157 9.748434 11.053624 2.842543 2.445706 2.440453 1.412449 4.307750 1.415347 0.000000 1.477222 8.362640 6.295971 5.568871 8.537195 9.629659 8.532244 7.821506 10.582071 9.616955 9.963421 10.589101 7.697129 8.255625 9.337712 3.760794 2.473416 4.924811 2.890779 4.249139 5.149255 4.302894 0.000000 2.412307 8.814532 6.569554 6.142445 8.360227 9.281590 8.556225 7.630260 10.264044 9.631676 9.447812 10.435398 7.968655 7.862891 8.790786 4.804062 3.736355 6.115484 4.388023 4.877766 6.534930 5.794078 1.526076 0.000000 5.924280 3.757803 2.505582 3.415670 2.195753 3.473749 2.794120 1.094655 4.681408 4.180299 3.927803 4.959772 2.779150 2.156232 3.443642 5.231096 6.130572 5.924016 7.423368 3.952902 7.247190 7.903978 7.172561 7.159151 0.000000 10.301114 6.196262 6.186209 7.560427 3.483802 2.183822 3.947388 4.660005 1.096563 3.442305 2.709078 2.169533 5.454025 4.899366 4.099639 9.774699 10.707833 10.430704 12.089272 8.326943 11.837039 12.598182 11.450834 11.034172 5.625134 0.000000 8.445861 2.631343 3.795815 4.782492 3.452378 3.933855 2.150990 4.688053 3.434870 1.094742 5.368110 2.192501 2.607153 5.908214 6.199537 7.095740 8.326936 7.294120 9.516038 5.901802 8.619209 9.639302 9.834217 9.983293 4.879867 4.349349 0.000000 9.887379 7.042940 6.423047 7.766236 3.480966 2.182853 4.671443 3.931064 2.706126 4.895172 1.096634 4.096954 6.064157 3.443365 2.167431 9.742246 10.487418 10.583384 11.888495 8.295923 11.966247 12.560731 10.887284 10.287280 5.023999 2.457820 5.973607 0.000000 10.181246 4.990699 5.687804 6.907818 3.962009 3.454191 3.447740 5.396750 2.167437 2.183744 4.657656 1.094900 4.650689 6.197932 5.894544 9.213025 10.317964 9.609273 11.604847 7.880707 10.971896 11.894778 11.463864 11.321016 6.037354 2.508683 2.518656 4.799889 0.000000 7.040476 6.177631 4.818259 5.679120 3.460255 3.939268 4.703883 2.161645 5.370883 5.915136 3.431063 6.200109 5.153983 1.095561 2.189078 7.042932 7.593418 7.935845 8.866219 5.855161 9.155444 9.569250 7.967320 7.567141 2.477603 5.975157 6.837319 4.343541 7.275339 0.000000 8.983193 7.493410 6.385950 7.526519 3.964893 3.458153 5.412081 3.442700 4.657655 6.200095 2.166733 5.893749 6.423008 2.191284 1.095248 9.129604 9.681847 10.074285 11.026809 7.801617 11.366716 11.797030 9.834567 9.174723 4.338227 4.799905 7.275868 2.505197 6.816730 2.515401 0.000000 4.653673 3.248014 1.032628 2.106334 2.759597 4.013898 2.555023 2.661425 4.828562 3.725854 4.842652 4.724712 2.106025 3.798636 4.761015 3.983780 4.891747 4.848076 6.266499 2.519796 6.226249 6.825975 5.983831 6.028162 2.311289 5.832660 4.162076 5.842095 5.677999 4.273988 5.716020 0.000000 4.560087 4.206177 3.855836 2.526604 6.791410 8.210270 5.984742 6.538183 8.815037 6.823168 9.170027 8.217955 4.495057 7.707142 8.959339 2.158530 3.432778 1.094688 3.923218 2.710750 2.186853 3.442959 5.877702 6.962388 5.599447 9.904943 6.538726 10.216820 8.934266 7.799332 9.872887 4.628605 0.000000 2.765070 8.576254 6.994237 5.856505 9.722087 10.998373 9.429158 9.059195 11.875660 10.467161 11.536209 11.647647 8.266506 9.724807 10.961798 3.467615 2.187897 3.922216 1.093496 4.692569 3.440683 2.170304 2.566968 4.082936 8.204296 12.852652 10.461723 12.542088 12.472888 9.443873 11.574798 7.057860 5.016683 0.000000 2.355558 4.748671 2.562048 2.133544 4.993769 6.219750 4.818295 4.502450 7.095880 5.929887 6.836784 6.984213 3.969057 5.336699 6.462339 2.196983 2.687721 3.487679 4.100237 1.105260 4.659895 4.897766 3.742565 4.068512 3.843059 8.061013 6.173084 7.834903 7.884520 5.398460 7.236487 2.309228 3.802142 4.797615 0.000000 5.330439 6.664004 6.316783 4.943978 9.276168 10.701977 8.509355 8.906295 11.333653 9.324231 11.603135 10.723535 7.021016 9.973374 11.285619 3.453731 3.927414 2.174046 3.446633 4.692588 1.094697 2.182168 6.220403 7.623056 7.912787 12.420937 8.973484 12.662931 11.405527 9.912274 12.133935 6.986553 2.526211 4.342438 5.623200 0.000000 4.650939 8.498837 7.532067 6.185751 10.484844 11.871396 9.935095 9.933250 12.638630 10.871710 12.597034 12.196111 8.554643 10.801721 12.118867 3.938236 3.435081 3.435123 2.170445 5.403411 2.182387 1.095701 4.947428 6.471617 8.962650 13.689050 10.661625 13.649726 12.947851 10.585673 12.844838 7.921649 4.354812 2.486731 5.973171 2.517316 0.000000 2.120128 8.853722 6.850719 6.044811 9.080929 10.218263 9.127067 8.235823 11.248626 10.285080 10.493026 11.289761 8.238988 8.604849 9.756817 4.093408 2.758363 5.109915 2.833677 4.749481 5.154098 4.180414 1.109207 2.189000 7.510808 12.134018 10.517024 11.444876 12.203530 8.192401 10.202609 6.600940 6.106113 2.324000 4.360332 6.179506 4.693724 0.000000 2.120291 8.807715 6.846825 6.041456 9.240816 10.330864 9.108800 8.643345 11.187766 10.099907 10.750555 11.097225 8.219410 9.163008 10.216503 4.088193 2.754238 5.103641 2.828803 4.743144 5.147563 4.174412 1.109189 2.188817 8.001756 12.060131 10.223749 11.658687 11.910452 8.946691 10.755149 6.594553 6.099060 2.320664 4.348629 6.172433 4.687806 1.802199 0.000000 3.384229 9.918719 7.673367 7.236346 9.392975 10.263087 9.632372 8.638529 11.252265 10.698041 10.355290 11.464007 9.071031 8.781097 9.659972 5.785795 4.605153 7.039333 5.017787 5.960342 7.317705 6.426302 2.168517 1.105124 8.193528 11.984354 11.059763 11.155583 12.341568 8.432091 9.965251 7.116015 7.939279 4.493250 5.172315 8.387006 6.969093 2.533531 2.533981 0.000000 2.667344 8.527696 6.277532 5.977314 7.992194 8.834492 8.138997 7.424996 9.714899 9.110839 9.057231 9.855149 7.640733 7.715054 8.537148 4.899533 4.004652 6.248114 4.810047 4.779412 6.792634 6.174446 2.176696 1.103350 7.059117 10.451638 9.449163 9.848773 10.687040 7.563701 8.968073 5.669643 7.015214 4.629854 3.890077 7.878479 6.916038 3.106169 2.533475 1.791578 0.000000 2.666575 8.573443 6.280158 5.979358 7.806117 8.701498 8.157546 6.947687 9.782596 9.312655 8.750087 10.068275 7.660056 7.045717 7.983114 4.903119 4.007110 6.252650 4.813059 4.784424 6.797371 6.178620 2.176921 1.103406 6.499337 10.534373 9.762087 9.594449 11.008883 6.658901 8.299999 5.675267 7.020573 4.632044 3.901570 7.883836 6.920401 2.534646 3.106207 1.791634 1.790559 0.000000 C20H18N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:24,23,15,21,14,22,12,11,18,9,8,10,19,20,6,16,5,7,17,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:42OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s7;s6;s9s10;s2s3s7;s8;s11s14;;s1s16;s16;s17;s4s16;s18;s19s21;s1;s23;s8;s9;s10;s11;s12;s14;s15;s3;s18;s19;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4019241 0.1005874 0.0860484 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= 16290 NPrTT= 83994 LenC2= 13007 LenP2D= 40134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.40D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1031.11911504978 -1030.93498572009 0.184129329692 -1031.34997349430 -0.414987774204 -1031.45190017723 -0.101926682935 -1031.50094931823 -0.049049141001 -1031.50649067112 -0.005541352892 -1031.50720674862 -0.000716077496 -1031.50731237542 -0.000105626795 -1031.50734903650 -0.000036661084 -1031.50737105099 -0.000022014495 -1031.50736840297 0.000002648024 -1031.50737192546 -0.000003522489 -1031.50737187009 0.000000055372 -1031.50737197341 -0.000000103319 -1031.50737197875 -0.000000005347 -1031.50737197926 -0.000000000502 -1031.50737197932 -0.000000000064 -1031.50737197931 0.000000000009 -1031.50737198 18 1.026386378328e+03 -5.987486368111e+03 2.136602357772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272031. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.21D+03 2.48D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.78D+02 3.41D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.19D+00 8.22D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 6.18D-04 1.59D-03. 95 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.26D-07 2.94D-05. 15 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.18D-11 2.70D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.28D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.081 -10.924 272.575 33.777 18.162 149.072 726.908 10.843 580.922 89.384 54.206 277.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4020.100S 2018-03-15T08:00:38.000+01:00 -18.79858 -18.73494 -14.06201 -14.03858 -10.00428 -9.97150 -9.96564 -9.93984 -9.93332 -9.92789 -9.92679 -9.91960 -9.91756 -9.91746 -9.91674 -9.91637 -9.91572 -9.91563 -9.91518 -9.91271 -9.91077 -9.90403 -9.90247 -9.90242 -0.97407 -0.96170 -0.91604 -0.80730 -0.79057 -0.76875 -0.75525 -0.71746 -0.71337 -0.68758 -0.68132 -0.66658 -0.66386 -0.60716 -0.58946 -0.57740 -0.56429 -0.55831 -0.54355 -0.53595 -0.52630 -0.49122 -0.47938 -0.47322 -0.46595 -0.45057 -0.43893 -0.43854 -0.42461 -0.40971 -0.40813 -0.39688 -0.39206 -0.38471 -0.38186 -0.37876 -0.36384 -0.36138 -0.36011 -0.35727 -0.35637 -0.35280 -0.33857 -0.33044 -0.32896 -0.31395 -0.31303 -0.30543 -0.30445 -0.29731 -0.28694 -0.28028 -0.26635 -0.24831 -0.23344 -0.23056 -0.21251 -0.20907 -0.19676 -0.18612 -0.09306 -0.07607 -0.05210 -0.03888 -0.02856 -0.00268 0.01128 0.03943 0.04427 0.05807 0.07758 0.08609 0.09333 0.10073 0.10733 0.11280 0.11558 0.11871 0.12392 0.12737 0.13491 0.13740 0.14092 0.14283 0.14749 0.15082 0.15387 0.16815 0.17110 0.17392 0.17613 0.18623 0.19179 0.19438 0.20371 0.20709 0.21527 0.22178 0.22903 0.23650 0.24718 0.24842 0.25169 0.25453 0.25766 0.26034 0.26055 0.27297 0.27693 0.28431 0.29007 0.29220 0.29483 0.30128 0.30863 0.30920 0.31098 0.32571 0.33298 0.33458 0.34140 0.34835 0.35030 0.35367 0.35517 0.36187 0.36276 0.36663 0.36948 0.37778 0.38078 0.38318 0.38878 0.39381 0.39558 0.39991 0.40313 0.40944 0.40988 0.41778 0.42038 0.42567 0.42944 0.43443 0.43728 0.44363 0.45008 0.45466 0.46028 0.46651 0.47713 0.47767 0.50390 0.50468 0.52003 0.53096 0.53715 0.55485 0.55992 0.57162 0.58056 0.58683 0.60865 0.61029 0.61684 0.63088 0.63341 0.64145 0.64464 0.65302 0.67618 0.68327 0.68720 0.69337 0.71867 0.72646 0.75457 0.76882 0.77576 0.80827 0.81652 0.82385 0.83598 0.84465 0.85686 0.86463 0.88956 0.91604 0.91668 0.93257 0.93805 0.94192 0.95684 0.96343 0.97311 0.98578 0.99561 1.00061 1.00870 1.03103 1.04039 1.06025 1.06072 1.07066 1.07820 1.08763 1.11144 1.12099 1.12987 1.16294 1.16673 1.18036 1.20233 1.21500 1.22494 1.25828 1.26810 1.26990 1.28597 1.31241 1.32906 1.36266 1.43572 1.46681 1.47551 1.54147 1.70375 1.79127 22.26021 22.28021 22.46696 22.49005 22.52507 22.52883 22.56124 22.57811 22.57841 22.60630 22.61184 22.61788 22.66099 22.66888 22.68824 22.70007 22.71693 22.75727 22.77892 22.78306 31.42891 31.53520 41.55776 41.56324 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 42 O O N N 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 H -0.290588 -0.211870 -0.406956 0.056470 0.190753 0.397529 0.149787 -0.397149 -0.433647 -0.385024 -0.425857 -0.239282 0.109372 -0.251665 -0.244987 0.260862 0.242108 -0.348326 -0.354669 -0.377300 -0.246972 -0.231147 -0.241441 -0.685577 0.273596 0.241568 0.270538 0.239674 0.234550 0.231503 0.231910 0.309177 0.286430 0.244525 0.247535 0.231457 0.226465 0.211272 0.211742 0.211225 0.231690 0.230722 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.290588 -0.211870 -0.097779 0.056470 0.190753 0.397529 0.149787 -0.123553 -0.192080 -0.114486 -0.186184 -0.004733 0.109372 -0.020162 -0.013077 0.260862 0.242108 -0.061897 -0.110144 -0.129765 -0.015515 -0.004682 0.181572 -0.011940 0.00000 6.17157238e-01 2.50945085e+00 -6.22562617e-01 4.13081087e+02 -1.09237229e+01 2.72575204e+02 3.37766170e+01 1.81624918e+01 1.49072453e+02 -2.3256 -0.0006 0.0005 0.0008 3.2564 5.8312 15.5417 27.8174 30.7546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2160 27.6999 30.7267 62.3087 69.3969 73.3903 98.5952 121.3500 127.2024 153.4173 178.9345 185.7548 201.2332 217.2054 237.5799 242.2084 263.8390 317.6560 326.6091 339.4692 376.8890 387.2330 407.5059 448.7482 472.3600 481.3327 503.2189 509.8934 526.3700 544.1863 563.1345 593.0977 625.9259 641.3348 655.3456 658.0991 715.4849 741.9843 757.1723 760.2339 764.0059 782.9958 788.8045 789.8813 825.9524 826.2419 840.4622 863.7193 888.6511 895.1259 909.0300 936.4708 949.1452 958.4760 971.7646 991.9940 994.2914 998.2313 1002.4651 1025.4488 1035.1766 1041.1316 1045.4678 1077.6596 1103.0754 1116.8573 1136.0568 1139.8435 1155.6657 1173.6481 1177.2594 1191.7423 1202.7567 1232.7317 1236.2978 1240.1766 1261.5647 1281.4569 1295.9947 1322.3903 1366.2086 1368.4824 1388.9622 1399.5315 1400.5699 1411.6255 1438.5111 1440.1616 1451.7516 1461.9924 1471.2904 1480.9642 1492.2773 1502.1083 1515.0025 1560.7278 1583.9526 1590.2093 1592.6127 1606.4242 1616.4455 1629.4611 2958.4097 2996.9645 3017.4715 3021.8391 3094.5252 3105.2044 3123.2527 3126.1862 3133.3153 3134.7356 3148.2505 3150.1902 3151.4289 3164.2252 3165.6761 3167.0557 3173.5814 3368.7666 4.6791 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