Gaussian 09 GINC-KIMIK2029 CBGUSER 000260808 EM64L-G09RevD.01 17-Feb-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 260.2053999999998 0 1 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4657.inp" -scrdir="/scratch/" chk=000260808.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 000260808 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 16 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 11 15 6 8 25 7 13 14 5 7 8 6 9 10 22 23 24 12 26 11 27 12 28 29 30 31 32 33 34 16 35 36 17 18 19 37 20 38 21 39 21 40 41 1.3766 1.4603 1.3974 1.4198 0.9991 1.5041 1.4926 1.4948 1.4441 1.4912 1.3856 1.4357 1.4094 1.4118 1.1182 1.1133 1.0728 1.3796 1.0933 1.3881 1.0779 1.4294 1.0866 1.0987 1.1009 1.1046 1.1021 1.0994 1.1015 1.5043 1.1055 1.1068 1.4034 1.4011 1.3971 1.0876 1.3977 1.0923 1.3992 1.0886 1.3982 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 6 6 8 7 7 13 5 5 7 4 4 6 2 2 5 3 3 3 4 4 22 2 2 4 5 5 12 6 6 11 1 1 10 9 9 11 3 3 3 29 29 30 3 3 3 32 32 33 1 1 1 16 16 35 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 25 25 13 14 14 7 8 8 6 9 9 5 10 10 4 22 23 22 23 23 4 24 24 12 26 26 11 27 27 10 12 12 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 117.881 108.4653 126.475 125.0579 111.233 109.5867 110.2297 126.3103 107.5675 126.0801 107.1358 133.4236 119.4378 107.6812 129.7633 122.5552 111.6795 106.932 112.8258 108.2468 110.2712 106.5968 109.1494 121.1155 129.7349 119.0968 119.1263 121.7749 115.2719 120.9904 123.7378 125.1726 111.0818 123.7453 119.8908 121.8711 118.2381 115.0304 109.0066 108.6687 108.5844 108.2192 107.0446 108.7263 115.1212 109.123 108.1588 106.9136 108.4924 105.593 108.1031 108.4683 112.4797 111.3537 110.5925 118.9345 121.0195 120.0381 119.7644 120.4419 119.7936 119.8797 119.4921 120.6257 120.2377 119.8209 119.9413 120.1716 119.7818 120.0466 119.9076 120.0196 120.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 11 11 11 8 8 25 25 6 6 25 25 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 5 5 26 26 6 6 27 27 1 1 10 10 1 1 35 35 36 36 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 15 15 15 6 6 6 6 8 8 8 8 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 16 35 36 5 10 5 10 4 24 4 24 4 22 23 4 22 23 29 30 31 29 30 31 32 33 34 32 33 34 6 9 6 9 3 22 23 3 22 23 2 24 2 24 2 10 2 10 12 26 12 26 11 27 11 27 11 28 11 28 1 12 1 12 9 28 9 28 17 18 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 0.6313 -179.5859 -178.5162 60.8951 -59.0593 0.0479 179.8494 179.5766 -0.6218 0.1233 179.9961 -179.4137 0.4591 -60.6522 -178.8967 64.226 177.207 58.9624 -57.9148 -60.3442 177.4568 61.1219 61.4233 -60.7757 -177.1105 -177.0619 61.4448 -60.7874 60.1997 -61.2936 176.4742 -177.4767 3.1502 0.2681 -179.105 -45.8464 71.6093 -172.1347 136.8142 -105.7302 10.5259 -0.2421 179.8995 177.5093 -2.3491 -0.193 179.988 179.2842 -0.5349 179.8334 0.3449 0.5213 -178.9672 -179.5826 0.409 0.1931 -179.8153 -0.1974 179.7943 179.2771 -0.7313 179.9064 0.1501 -0.085 -179.8412 -179.9382 0.0699 -0.1517 179.8563 -159.7591 21.2629 -42.0741 138.9479 82.7096 -96.2684 -178.7654 1.3166 0.2229 -179.6951 179.0105 -1.5644 0.0437 179.4689 -0.2635 179.8897 179.655 -0.1918 -0.2711 179.7476 -179.6896 0.329 0.0374 -179.8658 179.884 -0.0192 0.2311 -179.8658 -179.7876 0.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11241 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.05D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00468 0.00617 0.00717 0.00795 0.00915 0.01419 0.01519 0.01526 0.01688 0.01699 0.01735 0.01789 0.01913 0.01933 0.01989 0.02008 0.02023 0.02045 0.02070 0.02091 0.02098 0.02106 0.02108 0.02110 0.02116 0.02117 0.02123 0.02157 0.02208 0.04889 0.06365 0.06384 0.06830 0.06914 0.07084 0.07297 0.07407 0.10016 0.11343 0.13356 0.13876 0.14860 0.15863 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16030 0.16053 0.16128 0.17749 0.19241 0.21980 0.22000 0.22262 0.22546 0.22798 0.23137 0.23489 0.24056 0.24238 0.24759 0.24818 0.24955 0.25872 0.27301 0.28634 0.31461 0.32133 0.32362 0.32919 0.33013 0.33042 0.33223 0.33421 0.33476 0.33574 0.33663 0.33792 0.33847 0.34232 0.34449 0.34925 0.34975 0.34984 0.35046 0.35151 0.35203 0.35347 0.36278 0.36879 0.37063 0.37896 0.40189 0.40926 0.41565 0.41654 0.41952 0.43422 0.43907 0.45376 0.45800 0.45901 0.46268 0.46596 0.47067 0.47834 0.49164 0.50550 RFO step: Lambda=-1.07776655D-06. 1 2 3 0.00295128 0.00000527 0.00000000 0.00000251 0.00000072 0.00000072 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.66632 2.76716 2.64425 2.65855 1.92185 2.81255 2.78931 2.78821 2.74898 2.84862 2.63365 2.71499 2.68718 2.67518 2.09598 2.12227 2.05725 2.64966 2.06702 2.66878 2.06692 2.70017 2.06779 2.11871 2.08755 2.08372 2.08736 2.11914 2.08841 2.86889 2.09910 2.10311 2.67850 2.67472 2.66892 2.07469 2.67114 2.06653 2.67276 2.07086 2.67170 2.07109 2.07072 2.05027 1.90507 2.19146 2.18664 1.97126 1.94846 1.95792 2.21873 1.86055 2.20216 1.87732 2.33550 2.07033 1.86951 2.26561 2.14807 1.97776 1.85865 1.94673 1.91544 1.90216 1.85891 1.91232 2.11230 2.25854 2.08083 2.08779 2.11434 2.03284 2.11641 2.13393 2.16580 1.99301 2.12438 2.10988 2.11866 2.05464 1.97261 1.91119 1.91305 1.88690 1.88690 1.89136 1.91358 1.98027 1.91615 1.88084 1.88723 1.88322 1.90256 1.92064 1.90456 1.92841 1.92456 1.88299 2.08060 2.12098 2.08114 2.10394 2.09231 2.08693 2.09788 2.07541 2.10980 2.09540 2.09156 2.09619 2.10157 2.08818 2.09343 2.08638 2.09758 2.09921 -0.01441 3.12495 -3.09103 1.07475 -0.98823 -0.00308 3.13943 -3.13846 0.00405 0.00573 3.13965 3.14113 -0.00814 -1.07526 3.10042 1.07908 2.98235 0.87484 -1.14650 -1.12632 3.05226 0.97962 1.09428 -1.01033 -3.08297 -3.05751 1.12199 -0.98659 0.99294 -1.11075 3.06385 -3.07705 0.07424 0.00393 -3.12797 -0.90380 1.17129 -3.08242 2.30977 -1.89833 0.13115 -0.00589 -3.13897 3.07584 -0.05724 -0.00053 3.14022 3.13309 -0.00934 3.14092 0.02191 0.00986 -3.10915 -3.13897 0.00490 0.00367 -3.13565 -0.00526 3.14140 3.11339 -0.02313 3.14051 0.00131 -0.00338 3.14060 -3.13990 -0.00320 -0.00048 3.13622 -2.79831 0.37621 -0.68565 2.48888 1.39441 -1.71425 -3.09813 0.04680 0.01129 -3.12696 3.10291 -0.05289 -0.00574 3.12165 -0.00783 -3.14099 3.13043 -0.00273 -0.00326 3.13709 -3.13036 0.00998 -0.00124 -3.13693 3.13189 -0.00380 0.00677 -3.14073 -3.13357 0.00211 -0.00017 0.00012 -0.00006 0.00015 0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 -0.00005 0.00006 0.00021 0.00009 -0.00005 0.00002 0.00004 0.00003 0.00001 -0.00002 0.00020 -0.00003 -0.00012 0.00006 0.00003 0.00005 -0.00009 0.00005 0.00005 -0.00002 -0.00001 0.00004 0.00005 0.00010 0.00000 0.00007 0.00001 0.00004 0.00002 0.00008 0.00001 0.00002 0.00027 -0.00002 0.00003 -0.00001 0.00008 -0.00009 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00007 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00004 -0.00002 0.00004 -0.00006 0.00002 0.00009 -0.00006 -0.00003 -0.00005 0.00007 -0.00002 0.00003 -0.00004 0.00004 0.00003 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00002 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0.00005 0.00028 -0.00005 0.00027 0.00016 0.00048 0.00010 -0.00015 -0.00013 -0.00038 -0.00007 -0.00038 0.00016 -0.00015 0.00176 0.00159 0.00150 0.00132 0.00187 0.00170 -0.00019 -0.00043 -0.00003 -0.00027 0.00023 0.00034 0.00006 0.00017 -0.00009 -0.00005 0.00015 0.00018 0.00002 -0.00008 -0.00009 -0.00019 0.00017 0.00026 0.00013 0.00022 -0.00013 -0.00022 -0.00003 -0.00013 -0.00059 0.00035 -0.00012 0.00048 0.00005 -0.00012 -0.00005 0.00005 -0.00003 0.00001 -0.00022 -0.00014 0.00015 0.00061 0.00041 -0.00026 0.00002 0.00011 0.00011 -0.00009 -0.00012 0.00064 -0.00014 -0.00050 0.00021 0.00015 0.00021 -0.00042 0.00019 0.00009 -0.00004 -0.00005 0.00009 0.00012 0.00024 -0.00003 0.00015 0.00003 0.00011 0.00004 0.00021 0.00002 0.00004 0.00095 -0.00010 0.00020 -0.00009 0.00032 -0.00068 -0.00019 -0.00023 0.00027 -0.00009 -0.00015 0.00009 0.00005 0.00020 -0.00002 -0.00018 0.00049 -0.00015 0.00028 -0.00078 0.00037 -0.00030 -0.00019 0.00012 0.00008 0.00028 -0.00020 -0.00008 0.00014 -0.00033 0.00019 0.00018 -0.00021 0.00003 -0.00033 0.00049 -0.00016 0.00048 -0.00040 0.00026 0.00027 0.00007 -0.00073 0.00015 0.00003 -0.00004 0.00033 -0.00064 0.00015 -0.00001 -0.00010 -0.00011 -0.00029 -0.00019 0.00070 -0.00009 -0.00005 0.00015 -0.00014 0.00007 0.00007 -0.00004 0.00016 -0.00013 0.00004 0.00005 -0.00008 -0.00006 0.00007 -0.00002 0.00005 -0.00003 -0.00002 -0.00241 -0.00224 0.00042 0.00084 0.00011 0.00171 0.00174 0.00112 0.00115 -0.00344 -0.00129 -0.00285 -0.00071 -0.00007 0.00071 0.00101 0.00049 0.00127 0.00158 0.00017 -0.00021 0.00077 -0.00066 -0.00104 -0.00006 0.00003 -0.00051 -0.00069 0.00031 -0.00023 -0.00041 -0.00168 -0.00116 -0.00257 -0.00205 -0.00290 -0.00331 -0.00390 -0.00185 -0.00226 -0.00285 0.00366 0.00129 0.00277 0.00040 0.00053 0.00051 0.00011 0.00009 -0.00063 -0.00090 -0.00007 -0.00033 0.00000 0.00018 0.00002 0.00020 -0.00005 0.00027 0.00021 0.00054 0.00003 -0.00015 -0.00015 -0.00033 0.00000 -0.00031 0.00017 -0.00014 0.00167 0.00142 0.00136 0.00112 0.00193 0.00168 -0.00022 -0.00054 0.00002 -0.00030 0.00029 0.00041 0.00005 0.00017 -0.00015 -0.00009 0.00017 0.00023 0.00002 -0.00009 -0.00011 -0.00021 0.00021 0.00033 0.00015 0.00027 -0.00015 -0.00027 -0.00005 -0.00017 2.66573 2.76751 2.64412 2.65903 1.92191 2.81243 2.78926 2.78826 2.74895 2.84863 2.63343 2.71485 2.68733 2.67580 2.09639 2.12201 2.05727 2.64977 2.06712 2.66869 2.06680 2.70081 2.06765 2.11821 2.08776 2.08387 2.08757 2.11872 2.08860 2.86898 2.09906 2.10306 2.67860 2.67484 2.66917 2.07466 2.67130 2.06656 2.67287 2.07089 2.67191 2.07111 2.07076 2.05122 1.90496 2.19166 2.18655 1.97158 1.94779 1.95773 2.21850 1.86082 2.20207 1.87716 2.33560 2.07038 1.86971 2.26559 2.14789 1.97825 1.85851 1.94700 1.91465 1.90253 1.85861 1.91213 2.11242 2.25863 2.08112 2.08759 2.11426 2.03298 2.11608 2.13412 2.16598 1.99279 2.12441 2.10954 2.11914 2.05448 1.97309 1.91078 1.91331 1.88717 1.88698 1.89062 1.91373 1.98030 1.91611 1.88117 1.88659 1.88337 1.90255 1.92055 1.90444 1.92812 1.92437 1.88369 2.08051 2.12093 2.08129 2.10380 2.09238 2.08700 2.09784 2.07557 2.10968 2.09543 2.09161 2.09611 2.10151 2.08825 2.09342 2.08643 2.09755 2.09919 -0.01682 3.12271 -3.09061 1.07559 -0.98811 -0.00137 3.14117 -3.13734 0.00520 0.00229 3.13835 3.13828 -0.00884 -1.07533 3.10113 1.08009 2.98284 0.87611 -1.14492 -1.12615 3.05204 0.98038 1.09363 -1.01136 -3.08303 -3.05748 1.12148 -0.98728 0.99325 -1.11098 3.06344 -3.07873 0.07308 0.00136 -3.13002 -0.90670 1.16798 -3.08631 2.30792 -1.90059 0.12831 -0.00222 -3.13768 3.07861 -0.05684 0.00000 3.14073 3.13320 -0.00926 3.14029 0.02101 0.00979 -3.10949 -3.13898 0.00507 0.00369 -3.13544 -0.00532 -3.14151 3.11361 -0.02259 3.14055 0.00116 -0.00353 3.14027 -3.13990 -0.00351 -0.00031 3.13608 -2.79665 0.37763 -0.68429 2.49000 1.39634 -1.71257 -3.09835 0.04627 0.01131 -3.12726 3.10320 -0.05248 -0.00569 3.12182 -0.00798 -3.14108 3.13060 -0.00249 -0.00324 3.13700 -3.13047 0.00977 -0.00103 -3.13660 3.13204 -0.00353 0.00662 -3.14100 -3.13362 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000046 0.009573 0.002951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917520e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 11 15 6 8 25 7 13 14 5 7 8 6 9 10 22 23 24 12 26 11 27 12 28 29 30 31 32 33 34 16 35 36 17 18 19 37 20 38 21 39 21 40 41 1.411 1.4643 1.3993 1.4068 1.017 1.4883 1.476 1.4755 1.4547 1.5074 1.3937 1.4367 1.422 1.4156 1.1091 1.1231 1.0886 1.4021 1.0938 1.4123 1.0938 1.4289 1.0942 1.1212 1.1047 1.1027 1.1046 1.1214 1.1051 1.5182 1.1108 1.1129 1.4174 1.4154 1.4123 1.0979 1.4135 1.0936 1.4144 1.0958 1.4138 1.096 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 6 6 8 7 7 13 5 5 7 4 4 6 2 2 5 3 3 3 4 4 22 2 2 4 5 5 12 6 6 11 1 1 10 9 9 11 3 3 3 29 29 30 3 3 3 32 32 33 1 1 1 16 16 35 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 25 25 13 14 14 7 8 8 6 9 9 5 10 10 4 22 23 22 23 23 4 24 24 12 26 26 11 27 27 10 12 12 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 117.4716 109.1522 125.5613 125.2854 112.9448 111.6388 112.1805 127.1238 106.6018 126.1747 107.5623 133.8145 118.6212 107.1149 129.8098 123.0753 113.317 106.4931 111.5393 109.7464 108.9856 106.5079 109.5677 121.0257 129.4048 119.2229 119.6215 121.1427 116.4734 121.2613 122.2652 124.0911 114.1909 121.7179 120.887 121.3902 117.7222 113.0221 109.5029 109.6095 108.1112 108.1116 108.3669 109.64 113.4611 109.7873 107.7642 108.1306 107.9006 109.0086 110.0448 109.123 110.4898 110.2693 107.8871 119.2097 121.5232 119.2406 120.547 119.8803 119.5725 120.1997 118.9123 120.8829 120.0575 119.8377 120.1031 120.4111 119.6439 119.945 119.5408 120.1824 120.2759 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 11 11 11 8 8 25 25 6 6 25 25 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 9 9 4 4 6 6 2 2 5 5 5 5 26 26 6 6 27 27 1 1 10 10 1 1 35 35 36 36 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 15 15 15 6 6 6 6 8 8 8 8 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 16 35 36 5 10 5 10 4 24 4 24 4 22 23 4 22 23 29 30 31 29 30 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-179.7331 179.444 -0.2177 0.3879 -179.9506 -179.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.968234 0.000000 6.749808 4.671088 0.000000 5.565100 2.286121 2.478568 0.000000 4.142593 2.287493 3.076271 1.444117 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10.195382 9.606115 1.797734 0.000000 4.100523 7.394256 10.748106 8.916210 7.678530 6.617177 10.301404 8.729044 7.571456 5.242765 5.123359 6.404876 10.878446 12.078135 2.731345 2.182856 1.097878 3.440290 2.174972 3.916657 3.440536 10.474135 11.056655 9.556028 7.184612 8.546257 4.542716 6.594916 11.656499 11.294637 9.945295 12.461146 12.873452 12.097859 2.531180 3.043359 0.000000 2.406474 7.321229 8.700560 7.797948 6.354718 6.029044 8.824466 8.263590 5.520554 4.819775 3.680458 4.141234 8.837078 9.833586 2.759133 2.166997 3.429923 1.093559 3.920137 2.186482 3.448863 8.979753 9.820551 9.314118 7.666757 6.129510 4.995534 3.673504 9.845466 8.877460 8.091173 9.879355 10.823277 9.868623 3.699483 3.305444 4.337210 0.000000 5.842252 9.800317 12.794214 11.171541 9.849621 8.917330 12.495161 11.105140 9.518116 7.508405 7.110152 8.215041 12.908897 14.074385 4.707728 3.447584 2.176160 3.922525 1.095850 3.438763 2.180841 12.635677 13.322843 11.974835 9.640848 10.390980 6.922659 8.131659 13.758587 13.191779 11.995660 14.342263 14.946512 14.071642 4.805110 5.066744 2.499401 5.015916 0.000000 4.815137 9.759505 11.140190 10.313621 8.868144 8.502944 11.320222 10.757077 7.993388 7.231721 6.162302 6.612354 11.253565 12.212369 4.733166 3.442388 3.914784 2.175231 3.437908 1.095974 2.178741 11.438569 12.328950 11.797295 10.020191 8.523183 7.240944 6.015884 12.274003 11.202035 10.521387 12.174996 13.232295 12.217324 5.520737 5.239264 5.012591 2.516951 4.346548 0.000000 6.119218 10.797995 12.972050 11.769579 10.348913 9.695704 12.940347 11.974088 9.700151 8.305126 7.522181 8.307479 13.079527 14.143290 5.454178 3.936924 3.442438 3.446832 2.181630 2.182127 1.095776 13.059169 13.882125 12.947960 10.844522 10.392221 8.000393 7.913741 14.035600 13.162407 12.249732 14.229341 15.113779 14.134381 5.937732 5.906293 4.345510 4.356668 2.514904 2.513332 0.000000 0.9298209 0.1018517 0.0942659 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= 237 237 238 239 239 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 11104 LenP2D= 34942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.29D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.105680135840 -881.199491889683 -0.093811753843 -881.364412539944 -0.164920650262 -880.895805918182 0.468606621763 -881.376579683610 -0.480773765428 -881.430312759757 -0.053733076147 -881.430758000458 -0.000445240701 -881.430831150357 -0.000073149899 -881.430839100276 -0.000007949919 -881.430927761883 -0.000088661607 -881.430928011335 -0.000000249452 -881.430928128246 -0.000000116911 -881.430928268528 -0.000000140282 -881.430928287246 -0.000000018717 -881.430928287726 -0.000000000480 -881.430928287794 -0.000000000068 -881.430928287831 -0.000000000036 -881.430928288 17 8.776262798474e+02 -5.080265432405e+03 1.806638418050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45767905e-01 1.29623999e+00 -7.95643386e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 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 1 1 -0.015408107 -0.000309369 0.001568409 0.013608288 -0.019592053 0.001535174 0.017660159 0.006758263 0.001383927 0.001653108 0.002632298 0.000639917 0.001404161 0.012201057 -0.002796184 0.003308505 0.001931814 -0.000140751 -0.002913947 -0.012735083 -0.004575009 -0.015702935 0.000814501 0.001298223 0.013169493 -0.009515755 -0.000534288 0.012262841 0.005993057 -0.001903744 0.002825274 -0.019419531 0.003309605 -0.004853590 0.004711791 -0.000590677 -0.015736052 -0.007592573 -0.003822681 -0.016653873 -0.007715699 -0.000147298 0.005504930 -0.009548280 0.001235789 0.003768953 0.009509736 -0.004118821 0.000198740 0.002312853 -0.001128261 0.008332258 -0.005668025 0.004687199 -0.009170460 0.005237260 -0.003095874 -0.000862795 -0.007508508 0.004525380 -0.009673949 -0.004077591 0.001666649 0.002350715 0.000153152 0.005194420 0.003266490 0.001810741 0.001831474 0.008221737 0.007589355 -0.001676153 -0.005933699 0.015197952 -0.001984561 0.000388184 -0.000099573 0.000626523 -0.007679764 0.007712173 -0.000716872 -0.003265160 -0.003271574 0.000697121 0.010069087 0.006028988 -0.000535188 0.001173985 -0.002471927 0.001446859 0.001387037 0.000382402 -0.000081680 0.000469658 -0.000777432 0.002079142 0.008107866 0.007915834 0.000841243 0.000435590 -0.000134047 -0.003010333 -0.003180580 0.004979503 -0.000691120 -0.000298234 0.004753612 -0.000269200 0.001042955 0.005479104 -0.003343695 0.000395440 0.000415441 -0.000715445 -0.004263321 0.002136425 -0.001710577 -0.000469220 -0.004109974 0.002314167 -0.004939769 -0.002110317 0.000707190 0.019592053 0.006436510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.439175854315 -881.439624296724 -0.000448442409 -881.439621036738 0.000003259986 -881.439628021191 -0.000006984453 -881.439690112133 -0.000062090942 -881.439689829667 0.000000282466 -881.439690533143 -0.000000703477 -881.439690649829 -0.000000116685 -881.439690671535 -0.000000021706 -881.439690672664 -0.000000001129 -881.439690672703 -0.000000000039 -881.439690672766 -0.000000000064 -881.439690673 12 8.769329419644e+02 -5.040408893205e+03 1.787039032408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 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 -18.784655 -14.038061 -13.982683 -9.956916 -9.954948 -9.934520 -9.924366 -9.918202 -9.916119 -9.905578 -9.905230 -9.904603 -9.903296 -9.902925 -9.901177 -9.898759 -9.898081 -9.892991 -9.892193 -9.891274 -9.887447 -0.961522 -0.890878 -0.828241 -0.776810 -0.756436 -0.715724 -0.700750 -0.671497 -0.665556 -0.652376 -0.628062 -0.626997 -0.614660 -0.562384 -0.546865 -0.537200 -0.528825 -0.516525 -0.494728 -0.482995 -0.460695 -0.456876 -0.430697 -0.421099 -0.413943 -0.411116 -0.403157 -0.398881 -0.392294 -0.386523 -0.379109 -0.373327 -0.368887 -0.367729 -0.364166 -0.347659 -0.339049 -0.324601 -0.323308 -0.315395 -0.312419 -0.308594 -0.307695 -0.304050 -0.298370 -0.294709 -0.276945 -0.255991 -0.228601 -0.222884 -0.217038 -0.185665 -0.166450 -0.154385 -0.036764 -0.035320 -0.032051 -0.001676 0.027554 0.051808 0.057540 0.084408 0.089371 0.097319 0.099285 0.107359 0.109564 0.115251 0.119622 0.127746 0.134234 0.134905 0.145513 0.147943 0.148899 0.156377 0.160285 0.162503 0.168239 0.169456 0.176752 0.177628 0.182354 0.190680 0.193737 0.199967 0.204001 0.206854 0.218591 0.224444 0.226976 0.231477 0.242485 0.244886 0.253984 0.259066 0.264383 0.272060 0.277836 0.281514 0.292620 0.296033 0.306142 0.310402 0.312316 0.321374 0.324251 0.332202 0.336524 0.339269 0.345661 0.350917 0.356563 0.360337 0.365875 0.368358 0.370333 0.377359 0.381217 0.383153 0.389181 0.392190 0.395917 0.402704 0.405599 0.411190 0.412514 0.416597 0.427566 0.431192 0.434119 0.437273 0.445462 0.450272 0.465745 0.478293 0.479948 0.483671 0.493352 0.499556 0.520838 0.533212 0.542917 0.552524 0.573070 0.582498 0.604905 0.607515 0.615562 0.622522 0.629561 0.633836 0.647981 0.661859 0.679313 0.690821 0.715606 0.731667 0.744997 0.768368 0.787828 0.806775 0.824101 0.834061 0.839034 0.853031 0.874373 0.904662 0.907379 0.916510 0.917098 0.938157 0.948942 0.951890 0.960482 0.971004 0.985958 0.995294 1.011632 1.024504 1.044554 1.053981 1.057992 1.079776 1.085874 1.112759 1.127062 1.134125 1.136380 1.158737 1.165677 1.167652 1.182899 1.188858 1.216554 1.238806 1.263659 1.276592 1.293254 1.321466 1.338029 1.351453 1.386753 1.460133 1.480827 1.486082 1.526117 1.831998 22.313127 22.342799 22.521881 22.525476 22.549447 22.557625 22.575167 22.600058 22.605539 22.609881 22.637815 22.662580 22.675392 22.682705 22.750690 22.762818 22.780298 22.812428 31.502490 31.528177 41.578631 29.115963 22.045476 22.050094 15.957792 15.957268 15.953761 15.955576 15.957894 15.954695 15.955104 15.955942 15.957719 15.956031 15.956149 15.953929 15.954652 15.957678 15.954178 15.954220 15.952658 15.954689 2.519528 1.821328 1.750148 1.500104 1.595750 1.634574 1.608523 1.607118 1.656968 1.697872 1.483118 1.494805 1.671169 1.516841 1.456759 1.534495 1.591980 1.566240 1.294649 1.490898 1.400118 1.256462 1.384301 1.117688 1.179554 1.275048 1.187440 1.357249 1.397100 1.349568 1.345949 1.349338 1.215477 1.145244 1.333860 1.290897 1.100144 1.166670 1.283099 1.254668 1.295041 1.427535 1.204907 1.507387 1.410731 1.536805 2.011799 1.467304 1.322311 1.148703 1.191558 1.448610 1.543973 1.655597 1.388971 1.417457 1.481237 1.674805 1.605143 1.268440 2.002606 1.184208 1.280145 1.468136 1.379490 1.213107 1.343218 1.411333 1.268859 1.551493 1.284147 1.207035 1.185130 1.130329 1.204013 1.209908 1.240709 1.223035 1.332275 1.147238 1.889606 1.422557 1.325421 1.520634 1.403192 1.308933 1.320411 1.328528 1.309906 1.262249 1.500717 1.437228 1.271622 1.423958 1.083727 1.594142 1.228375 1.431539 1.452978 1.417582 1.454885 1.420015 1.569148 1.799491 1.437159 1.651418 1.772067 1.493285 1.350131 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85935 0.94233 0.91390 0.97643 1.14130 1.31419 0.19782 0.33827 0.47365 1.15912 0.83117 0.82480 0.72505 0.97521 0.99096 1.15636 0.12951 0.16209 0.46195 1.15942 0.83092 0.83469 0.72685 1.11217 1.00080 0.89116 0.31615 0.16621 0.04807 1.17429 0.81396 0.74538 0.37325 0.89379 0.89315 0.82936 -0.23313 -0.14955 0.24064 1.17428 0.81381 0.74523 0.50116 0.89478 0.91173 0.82655 -0.10458 -0.06307 0.22174 1.17432 0.81386 0.75577 0.33669 0.93039 0.83474 0.82634 -0.10961 -0.02571 0.19898 1.17432 0.81413 0.72783 0.68661 0.90267 0.88467 0.85244 0.16460 0.18141 0.12023 1.17434 0.81416 0.74940 0.53105 0.81524 0.94213 0.84209 0.17063 0.15508 0.26942 1.17438 0.81398 0.75151 0.56463 0.92828 0.93026 0.75346 0.08307 0.14836 0.23484 1.17421 0.81413 0.73293 0.56252 0.90808 0.91119 0.84922 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0.23536 0.51229 0.24496 0.50851 0.31128 0.51374 0.26663 0.51187 0.23337 0.51338 0.26179 0.50865 0.30778 0.51369 0.26191 0.51287 0.26986 0.51065 0.27158 0.51633 0.25869 0.51243 0.21875 0.51637 0.25865 0.51609 0.25826 0.51602 0.25644 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 O N N 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 H H -0.289547 -0.416223 -0.086441 0.418874 0.078362 0.264231 -0.508911 -0.463544 -0.382756 -0.506984 0.389214 -0.404718 -0.627172 -0.614909 -0.391619 0.403661 -0.403458 -0.397806 -0.227036 -0.218386 -0.241369 0.221017 0.183007 0.268719 0.300365 0.267079 0.249181 0.242745 0.180214 0.219630 0.254752 0.224828 0.183580 0.224408 0.217270 0.217766 0.224977 0.268825 0.224977 0.225651 0.227545 0.00000 3.33899997e-01 1.32573079e+00 -1.06766578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8487 3.3697 -0.2714 3.4855 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-0.000005190 -0.000005168 260.2053999999998 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260808 EM64L-G09RevD.01 17-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5205.inp" -scrdir="/scratch/" chk=000260808-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 000260808 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 16 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000090 0.087103 0.026992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.520814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.9972424067 250 584 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.021266 0.000000 6.998684 4.701167 0.000000 5.665340 2.287980 2.502707 0.000000 4.235010 2.281523 3.177991 1.454697 0.000000 3.736996 1.399275 4.482444 2.332712 1.436709 0.000000 6.832958 3.747632 1.488335 1.507423 2.652433 3.799395 0.000000 6.009159 1.406842 3.704913 1.393666 2.284066 2.286670 2.587407 0.000000 3.692888 3.617194 3.394270 2.646216 1.421995 2.458344 3.354594 3.691596 0.000000 2.493801 2.549217 5.621569 3.692446 2.507612 1.415647 5.100790 3.673755 2.891130 0.000000 1.410956 3.757807 5.697866 4.254774 2.829921 2.404368 5.448703 4.639150 2.462645 1.412256 0.000000 2.384270 4.172914 4.751635 3.855267 2.436162 2.795016 4.736018 4.650339 1.402141 2.481519 1.428869 0.000000 7.245509 4.798886 1.476042 3.008709 3.646922 4.701921 2.471172 3.887571 3.993958 5.800598 5.980933 5.202186 0.000000 8.241239 6.065491 1.475456 3.802417 4.529011 5.878899 2.451868 4.962664 4.571112 7.006315 6.985061 5.907195 2.449498 0.000000 1.464317 5.348837 8.113453 6.495591 5.157951 4.292963 7.809642 6.550738 4.916424 2.881016 2.457892 3.729945 8.253639 9.430827 0.000000 2.428407 6.865363 9.387004 7.930104 6.548766 5.782597 9.187922 8.053183 6.118376 4.379934 3.745266 4.803283 9.521511 10.655333 1.518153 0.000000 3.727195 7.694051 10.631307 9.001284 7.676066 6.758814 10.323793 8.971181 7.377533 5.346065 4.948551 6.106287 10.758780 11.925676 2.532596 1.417403 0.000000 2.783207 7.663171 9.525808 8.404662 6.969974 6.450393 9.530330 8.727817 6.278007 5.126279 4.173264 4.891825 9.655074 10.708846 2.560295 1.415399 2.443838 0.000000 4.867044 9.087536 11.843610 10.326577 8.968855 8.116786 11.612872 10.350027 8.558292 6.701725 6.183357 7.228922 11.961405 13.105441 3.837660 2.457350 1.412332 2.826700 0.000000 4.186103 9.061558 10.862210 9.810683 8.371982 7.861535 10.913218 10.139965 7.629770 6.527172 5.580935 6.235470 10.980185 12.008526 3.854113 2.452366 2.818833 1.413508 2.443578 0.000000 5.055010 9.703050 11.952287 10.693976 9.279956 8.604446 11.884176 10.881660 8.672673 7.211376 6.451955 7.288247 12.065829 13.147389 4.358478 2.841149 2.448700 2.453579 1.414364 1.413803 0.000000 6.987014 4.283038 2.093481 2.152277 3.018516 4.212325 1.109147 3.229056 3.488631 5.424100 5.648315 4.839078 3.394896 2.579066 8.023792 9.361486 10.487887 9.684222 11.757493 11.045598 12.015011 0.000000 7.769388 4.060846 2.168808 2.152927 3.535379 4.458850 1.123056 2.699938 4.418021 5.840510 6.365275 5.774548 2.780106 2.787346 8.646350 10.070636 11.153091 10.489390 12.475137 11.885455 12.813837 1.788673 0.000000 7.049632 2.177878 4.189047 2.248043 3.353819 3.312741 2.998677 1.088648 4.743505 4.654054 5.698024 5.737946 4.271978 5.288270 7.504673 9.017671 9.870171 9.747343 11.263115 11.156004 11.853601 3.650289 2.675439 0.000000 5.384205 1.017001 5.662369 3.263560 3.266035 2.155806 4.676741 2.160198 4.545690 2.908751 4.271764 4.931191 5.657571 7.017847 5.440237 6.942449 7.611632 7.880400 9.016293 9.244700 9.755528 5.211309 4.856404 2.557500 0.000000 4.563170 4.462143 2.865836 2.971482 2.180843 3.452350 3.162945 4.243344 1.093818 3.984707 3.460103 2.179173 3.670093 3.811649 5.878167 6.980334 8.283446 6.982269 9.400919 8.276141 9.401841 3.168030 4.280266 5.209393 5.441634 0.000000 2.797634 2.882525 6.595580 4.521332 3.497531 2.192584 5.990900 4.210624 3.984854 1.093766 2.200002 3.482676 6.681405 8.002992 2.590805 4.090038 4.822704 5.077606 6.219475 6.418832 6.908895 6.343250 6.625287 5.059704 2.853016 5.078405 0.000000 2.536139 5.266956 5.317258 4.801852 3.440966 3.888207 5.498506 5.698937 2.182113 3.448628 2.166483 1.094228 5.803983 6.317283 3.998156 4.767968 6.129892 4.556071 7.098057 5.791322 6.958207 5.509100 6.583907 6.782126 6.017911 2.537868 4.358649 0.000000 8.178340 5.145600 2.174889 3.481738 4.409017 5.330776 2.819701 4.076041 4.972017 6.529089 6.878679 6.205173 1.121174 2.783279 9.098737 10.416061 11.605507 10.625692 12.841672 11.964709 13.009850 3.789965 2.663143 4.171829 5.904946 4.704764 7.326663 6.870048 0.000000 7.542175 5.718092 2.118432 3.975244 4.366977 5.453997 3.418582 4.922398 4.407666 6.400424 6.387064 5.494103 1.104681 2.684659 8.621623 9.783960 11.076850 9.765330 12.205891 11.030561 12.188729 4.203331 3.801327 5.358032 6.579158 3.931897 7.309385 5.921980 1.802049 0.000000 6.455711 4.009846 2.118253 2.625433 3.049909 3.888666 2.693980 3.328076 3.540370 4.925689 5.202135 4.615373 1.102657 3.399122 7.363332 8.651272 9.853057 8.852914 11.069441 10.190563 11.225544 3.702789 3.096569 3.837916 4.823383 3.507673 5.745229 5.318174 1.800422 1.789920 0.000000 8.511795 6.816016 2.119582 4.606857 5.131718 6.499385 3.406336 5.807631 4.946091 7.515254 7.343468 6.175768 2.678817 1.104583 9.761516 10.898493 12.221032 10.817416 13.337193 12.064102 13.269349 3.583877 3.803499 6.194828 7.778951 4.076618 8.538018 6.437867 3.107030 2.437913 3.673708 0.000000 9.144037 6.433825 2.179900 4.240411 5.221029 6.474538 2.800311 5.188997 5.484920 7.705446 7.838248 6.855825 2.797157 1.121399 10.264864 11.546101 12.782480 11.670558 14.000405 12.993137 14.101371 3.007757 2.670179 5.285006 7.318395 4.825745 8.644284 7.345220 2.665090 3.133874 3.810111 1.798189 0.000000 8.258139 6.317270 2.121865 4.035325 4.665303 6.053416 2.675957 5.253172 4.586093 7.134927 7.034054 5.894977 3.402413 1.105140 9.490278 10.686290 11.943376 10.734372 13.109486 12.017509 13.147511 2.318021 3.124593 5.624526 7.288485 3.753262 8.155179 6.238113 3.805185 3.674695 4.224027 1.789182 1.800197 0.000000 2.119696 5.125664 8.307053 6.455344 5.203609 4.210771 7.809734 6.379391 5.141521 2.850410 2.764463 4.089082 8.557155 9.616845 1.110795 2.172381 2.715444 3.397020 4.098791 4.576424 4.862423 7.946843 8.591798 7.277728 5.114957 6.146849 2.366695 4.489924 9.346631 9.043194 7.685967 10.059038 10.403025 9.605622 0.000000 2.109635 5.047834 8.036274 6.381614 5.134522 4.136488 7.756083 6.300165 5.081708 2.781241 2.715468 4.042465 7.987138 9.422783 1.112919 2.171183 2.983854 3.145656 4.264276 4.379048 4.834481 8.117709 8.515523 7.197932 5.037569 6.082112 2.301758 4.457150 8.764350 8.359758 7.015446 9.745383 10.195381 9.606114 1.797734 0.000000 4.100523 7.394256 10.748106 8.916210 7.678530 6.617177 10.301404 8.729044 7.571456 5.242765 5.123359 6.404876 10.878446 12.078134 2.731345 2.182856 1.097877 3.440290 2.174971 3.916656 3.440536 10.474135 11.056655 9.556028 7.184612 8.546257 4.542716 6.594916 11.656500 11.294636 9.945295 12.461145 12.873452 12.097859 2.531179 3.043359 0.000000 2.406474 7.321229 8.700560 7.797947 6.354718 6.029044 8.824466 8.263589 5.520554 4.819775 3.680458 4.141234 8.837078 9.833585 2.759133 2.166997 3.429923 1.093559 3.920137 2.186482 3.448863 8.979753 9.820551 9.314118 7.666757 6.129510 4.995533 3.673504 9.845466 8.877459 8.091173 9.879355 10.823277 9.868623 3.699483 3.305444 4.337209 0.000000 5.842252 9.800317 12.794214 11.171541 9.849621 8.917330 12.495162 11.105140 9.518117 7.508406 7.110153 8.215041 12.908897 14.074385 4.707728 3.447585 2.176160 3.922526 1.095851 3.438763 2.180842 12.635677 13.322843 11.974835 9.640849 10.390980 6.922659 8.131660 13.758588 13.191779 11.995660 14.342263 14.946512 14.071643 4.805110 5.066745 2.499400 5.015917 0.000000 4.815137 9.759505 11.140189 10.313621 8.868144 8.502944 11.320222 10.757076 7.993388 7.231721 6.162302 6.612353 11.253565 12.212369 4.733165 3.442388 3.914785 2.175231 3.437908 1.095975 2.178741 11.438569 12.328949 11.797294 10.020191 8.523182 7.240943 6.015883 12.274003 11.202034 10.521388 12.174995 13.232295 12.217324 5.520737 5.239264 5.012590 2.516951 4.346548 0.000000 6.119217 10.797994 12.972050 11.769578 10.348913 9.695704 12.940347 11.974087 9.700151 8.305126 7.522180 8.307478 13.079526 14.143290 5.454177 3.936923 3.442438 3.446832 2.181630 2.182127 1.095775 13.059169 13.882124 12.947959 10.844521 10.392220 8.000392 7.913741 14.035600 13.162406 12.249732 14.229340 15.113779 14.134381 5.937731 5.906293 4.345509 4.356668 2.514904 2.513332 0.000000 C18H20N2O 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 0 260.2053999999998 AuxInfo=1/0/N:13,14,21,19,20,17,18,12,9,10,8,7,15,16,4,11,5,6,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:41ONNC3C3C3CC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s3s4;s2s4;s5;s6;s1s10;s9s11;s3;s3;s1;s15;s16;s16;s17;s18;s19s20;s7;s7;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9298210 0.1018517 0.0942659 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= 13861 NPrTT= 70626 LenC2= 11104 LenP2D= 34942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.29D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.130102635432 -881.213848356794 -0.083745721362 -881.373969424849 -0.160121068056 -880.903545998105 0.470423426745 -881.385362222775 -0.481816224670 -881.439241828067 -0.053879605292 -881.439647162770 -0.000405334703 -881.439738671101 -0.000091508331 -881.439744199837 -0.000005528736 -881.439691285244 0.000052914593 -881.439691451314 -0.000000166070 -881.439691579212 -0.000000127898 -881.439691691810 -0.000000112598 -881.439691709421 -0.000000017611 -881.439691709858 -0.000000000437 -881.439691709893 -0.000000000035 -881.439691709908 -0.000000000016 -881.439691710 17 8.769328708718e+02 -5.040408725553e+03 1.787038920565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129681. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.39D+02 9.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+02 1.64D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.98D-01 6.02D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.04D-04 1.17D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.34D-08 1.43D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.40D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.148 11.266 213.538 -1.132 6.534 112.846 506.398 39.307 460.354 -0.165 28.007 181.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3234.700S 2018-02-17T01:44:11.000+01:00 -18.78466 -14.03806 -13.98270 -9.95691 -9.95495 -9.93452 -9.92437 -9.91820 -9.91611 -9.90558 -9.90523 -9.90461 -9.90329 -9.90292 -9.90118 -9.89876 -9.89809 -9.89300 -9.89219 -9.89127 -9.88745 -0.96152 -0.89088 -0.82825 -0.77681 -0.75643 -0.71572 -0.70075 -0.67150 -0.66556 -0.65238 -0.62806 -0.62700 -0.61466 -0.56238 -0.54686 -0.53720 -0.52883 -0.51652 -0.49473 -0.48300 -0.46069 -0.45687 -0.43070 -0.42110 -0.41395 -0.41112 -0.40316 -0.39888 -0.39229 -0.38652 -0.37911 -0.37333 -0.36889 -0.36773 -0.36417 -0.34766 -0.33905 -0.32460 -0.32331 -0.31540 -0.31242 -0.30860 -0.30770 -0.30405 -0.29837 -0.29471 -0.27695 -0.25599 -0.22860 -0.22288 -0.21703 -0.18566 -0.16645 -0.15440 -0.03676 -0.03532 -0.03205 -0.00168 0.02756 0.05181 0.05754 0.08440 0.08937 0.09732 0.09929 0.10735 0.10956 0.11524 0.11962 0.12775 0.13423 0.13490 0.14551 0.14795 0.14890 0.15638 0.16028 0.16250 0.16824 0.16946 0.17676 0.17763 0.18235 0.19068 0.19373 0.19997 0.20399 0.20684 0.21858 0.22445 0.22697 0.23148 0.24248 0.24489 0.25403 0.25905 0.26437 0.27207 0.27782 0.28150 0.29261 0.29602 0.30614 0.31040 0.31231 0.32139 0.32424 0.33221 0.33653 0.33924 0.34566 0.35091 0.35657 0.36035 0.36587 0.36837 0.37033 0.37736 0.38122 0.38318 0.38916 0.39220 0.39592 0.40271 0.40559 0.41119 0.41251 0.41660 0.42757 0.43118 0.43412 0.43729 0.44547 0.45027 0.46574 0.47830 0.47993 0.48368 0.49333 0.49956 0.52082 0.53320 0.54291 0.55251 0.57308 0.58249 0.60490 0.60752 0.61555 0.62251 0.62957 0.63386 0.64797 0.66180 0.67928 0.69083 0.71561 0.73166 0.74502 0.76836 0.78781 0.80680 0.82411 0.83407 0.83903 0.85302 0.87438 0.90467 0.90737 0.91651 0.91709 0.93815 0.94893 0.95189 0.96048 0.97100 0.98595 0.99531 1.01163 1.02449 1.04455 1.05397 1.05800 1.07977 1.08588 1.11274 1.12706 1.13411 1.13637 1.15873 1.16567 1.16764 1.18290 1.18887 1.21655 1.23881 1.26366 1.27659 1.29326 1.32149 1.33803 1.35145 1.38675 1.46014 1.48082 1.48609 1.52610 1.83200 22.31313 22.34280 22.52188 22.52548 22.54944 22.55763 22.57517 22.60006 22.60553 22.60988 22.63781 22.66258 22.67539 22.68271 22.75069 22.76282 22.78030 22.81243 31.50249 31.52816 41.57863 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 O N N 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 H H -0.289576 -0.416248 -0.086435 0.419071 0.078339 0.264263 -0.509004 -0.463630 -0.382802 -0.506733 0.389002 -0.404749 -0.627242 -0.614890 -0.391500 0.403542 -0.403342 -0.397814 -0.227052 -0.218365 -0.241345 0.221025 0.183035 0.268735 0.300363 0.267073 0.249129 0.242762 0.180211 0.219650 0.254766 0.224834 0.183570 0.224409 0.217258 0.217757 0.224939 0.268839 0.224974 0.225643 0.227540 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 O N N C C C C C C C C C C C C C C C C C C -0.289576 -0.115885 -0.086435 0.419071 0.078339 0.264263 -0.104945 -0.194895 -0.115729 -0.257605 0.389002 -0.161987 0.027384 0.017923 0.043515 0.403542 -0.178402 -0.128975 -0.002078 0.007278 -0.013804 0.00000 3.42728690e-01 1.26495778e+00 4.03572808e-01 3.24148374e+02 1.12657923e+01 2.13538200e+02 -1.13187086e+00 6.53446639e+00 1.12846342e+02 -7.9064 -6.3237 -0.0006 -0.0001 0.0004 3.6986 8.2779 23.1781 41.5848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8696 23.1453 41.5629 53.3970 61.0631 77.9199 98.8492 139.0821 154.9186 199.4346 209.6706 227.2798 244.3374 249.0724 289.5800 299.3511 322.5327 342.1573 369.9472 402.0055 409.9743 431.5150 453.7771 467.0331 488.1309 494.9523 501.8280 585.0462 605.8700 616.8088 620.7372 631.0431 702.0216 714.7128 741.1785 751.0189 755.8344 778.5499 812.5976 813.9336 817.6663 826.9448 831.6214 855.2462 911.3630 935.3308 964.3660 974.7091 978.7894 989.8701 993.2660 995.7064 1016.9006 1018.6733 1027.6857 1036.5220 1066.3079 1083.9197 1089.5681 1092.8249 1130.7060 1139.1570 1157.3382 1171.6195 1172.2666 1185.4679 1205.9399 1221.3744 1229.2791 1245.3451 1261.1040 1269.4076 1297.8127 1314.1106 1335.0074 1357.5141 1364.7596 1390.3536 1391.8712 1404.8429 1416.8502 1439.4164 1439.6701 1458.7797 1460.5446 1464.3417 1474.5450 1475.0977 1475.7003 1486.2525 1486.4548 1494.5213 1567.2515 1586.2703 1595.8792 1618.8997 1637.4369 2818.3924 2837.9740 2854.5540 2922.2625 2978.0749 2980.5532 3015.6089 3027.7332 3075.9691 3091.4257 3110.7993 3126.8450 3140.6483 3152.5061 3156.0291 3158.6584 3173.8401 3174.5040 3220.1884 3614.6118 3.8081 5.1564 4.2967 3.3433 3.4860 3.4659 3.7432 5.0647 5.2110 2.7589 3.3361 2.9968 1.1117 1.2585 4.5044 3.8293 2.7306 2.3489 4.8894 2.8395 3.5769 2.8672 2.8322 2.9951 5.4471 4.4066 1.1978 5.2052 3.2946 6.3557 4.0233 4.1871 2.2584 3.6332 1.4785 4.7656 3.4088 1.5567 4.3629 2.3812 2.0924 3.0153 2.3321 1.2511 1.3314 3.7546 1.3361 1.7896 1.3782 6.1687 4.2683 1.3639 2.3541 1.7528 2.1254 1.5258 3.1620 1.5799 1.5661 1.2908 1.3346 1.4160 2.0466 1.0540 1.9151 1.1106 1.2274 1.9324 1.9260 1.9617 2.6482 1.6549 2.1271 1.4614 1.9431 1.7273 1.4893 4.3524 5.2749 3.1423 1.1432 1.2754 1.8873 1.0520 1.0730 1.9932 1.5920 1.1038 1.0707 2.0449 1.1072 3.1423 6.6396 6.9569 6.2166 6.0636 6.9625 1.0705 1.0579 1.0579 1.0572 1.1022 1.0855 1.0709 1.0721 1.1011 1.1000 1.0876 1.0867 1.0929 1.0876 1.0912 1.0981 1.0973 1.0968 1.0982 1.0808 0.0001 0.0016 0.0044 0.0056 0.0077 0.0124 0.0215 0.0577 0.0737 0.0647 0.0864 0.0912 0.0391 0.0460 0.2225 0.2022 0.1674 0.1620 0.3943 0.2704 0.3542 0.3146 0.3436 0.3849 0.7647 0.6360 0.1777 1.0497 0.7125 1.4247 0.9134 0.9824 0.6558 1.0935 0.4785 1.5837 1.1474 0.5559 1.6974 0.9295 0.8242 1.2149 0.9503 0.5392 0.6515 1.9353 0.7321 1.0018 0.7779 3.5613 2.4811 0.7967 1.4343 1.0717 1.3226 0.9658 2.1182 1.0936 1.0954 0.9082 1.0053 1.0826 1.6151 0.8524 1.5506 0.9196 1.0517 1.6984 1.7147 1.7925 2.4814 1.5712 2.1109 1.4869 2.0403 1.8755 1.6343 4.9571 6.0209 3.6539 1.3521 1.5569 2.3048 1.3190 1.3486 2.5181 2.0394 1.4151 1.3738 2.6614 1.4414 4.1353 9.6088 10.3138 9.3284 9.3631 10.9988 5.0099 5.0201 5.0791 5.3192 5.7597 5.6815 5.7381 5.7906 6.1380 6.1941 6.2013 6.2600 6.3516 6.3683 6.4036 6.4552 6.5124 6.5120 6.7095 8.3197 0.6030 0.6407 0.6696 0.0846 1.9744 0.7002 0.5693 0.5015 1.5263 0.2282 0.0827 10.3639 1.6128 1.4301 3.3556 7.8150 3.1218 5.0694 3.2430 0.8113 3.8999 7.7698 4.7009 7.1929 1.8692 0.9959 105.3100 0.4732 6.7707 0.1443 4.8127 7.6255 29.3671 10.6393 58.6447 2.6048 6.6328 39.4921 6.2146 28.9935 41.6860 19.1664 41.7079 0.2679 3.4217 15.2674 0.2746 11.4523 0.1083 0.0949 113.3107 1.8054 53.7418 1.0633 10.2975 16.2657 14.6205 3.1873 60.3808 8.7910 8.1262 3.2190 233.8393 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