Gaussian 09 GINC-KIMIK2079 CBGUSER 000185134 EM64L-G09RevD.01 11-Oct-2017 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 309.66509999999977 0 1 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15885.inp" -scrdir="/scratch/" chk=000185134.chk nprocshared=4 mem=3GB #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 000185134 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 35 16 14 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 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 22 23 14 7 11 31 9 12 14 17 20 7 8 24 25 10 26 9 27 28 29 30 32 33 34 13 15 16 35 36 17 18 19 20 37 38 39 40 21 22 41 42 43 44 45 23 46 23 47 1.728 1.2237 1.4895 1.3846 1.0179 1.4875 1.4822 1.4022 1.3887 1.3379 1.5433 1.5314 1.1083 1.109 1.5339 1.1244 1.5389 1.1057 1.1109 1.119 1.1095 1.096 1.0951 1.0987 1.4536 1.3989 1.5291 1.1144 1.1132 1.427 1.426 1.5019 1.414 1.0833 1.096 1.0965 1.0969 1.4347 1.3739 1.0919 1.1033 1.0978 1.0969 1.0986 1.3689 1.0924 1.4217 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 7 11 9 9 12 17 7 7 7 8 8 24 3 3 3 6 6 10 6 6 6 9 9 27 4 4 4 8 8 29 7 7 7 32 32 33 3 3 13 4 4 4 16 16 35 11 11 17 2 2 4 11 11 20 12 12 12 38 38 39 5 5 13 13 13 22 14 14 14 42 42 43 5 5 15 17 17 23 18 18 23 1 1 21 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 31 31 12 14 14 20 8 24 25 24 25 25 6 10 26 10 26 26 9 27 28 27 28 28 8 29 30 29 30 30 32 33 34 33 34 34 13 15 15 16 35 36 35 36 36 17 18 18 4 19 19 20 37 37 38 39 40 39 40 40 13 21 21 22 41 41 42 43 44 43 44 44 15 45 45 23 46 46 23 47 47 21 22 22 123.5476 116.4478 119.3225 117.2853 118.4352 124.1313 117.8215 112.2796 108.7289 110.323 109.9996 110.0604 105.2008 109.0647 110.2539 108.237 110.6751 109.3324 109.234 110.8019 110.5712 110.1955 110.5096 109.2241 105.3979 110.59 108.4037 109.7565 109.8757 111.0598 107.0548 112.2677 111.4975 111.2931 107.5057 106.7085 107.2881 119.0833 122.3761 118.527 112.0165 108.7791 109.6026 109.9916 110.2952 105.9644 117.3916 123.8391 118.7687 119.2108 122.6329 118.1505 119.3717 121.5582 119.0699 111.1055 111.9636 111.7509 107.5732 107.4936 106.6974 122.8339 117.4506 119.7155 121.2585 119.2672 119.4737 109.4483 112.1359 112.7038 106.8738 107.2038 108.195 124.0533 116.2462 119.7002 118.7117 118.5324 122.7559 118.8486 121.5641 119.5871 119.6531 117.651 122.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 31 31 31 7 7 31 31 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 20 20 17 17 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 3 3 15 15 3 3 13 13 4 4 4 35 35 35 36 36 36 11 11 18 18 11 11 17 17 2 2 2 4 4 4 11 11 37 37 5 5 13 13 13 13 41 41 17 17 46 46 18 18 47 47 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 10 26 6 10 26 13 15 13 15 8 29 30 8 29 30 16 35 36 16 35 36 2 19 2 19 13 21 15 45 3 10 26 3 10 26 3 10 26 9 27 28 9 27 28 9 27 28 32 33 34 32 33 34 32 33 34 4 29 30 4 29 30 4 29 30 17 18 17 18 20 37 20 37 38 39 40 38 39 40 38 39 40 5 21 5 21 22 41 22 41 42 43 44 42 43 44 5 45 5 45 23 46 23 46 23 47 23 47 1 22 1 22 1 21 1 21 -157.2669 81.0177 -38.408 32.2846 -89.4308 151.1435 -177.0553 4.3031 -6.8664 174.4921 88.6103 -150.8753 -34.2643 -95.6298 24.8846 141.4956 89.1738 -32.6292 -148.0631 -86.3212 151.8758 36.4418 1.8611 -178.9878 177.308 -3.5408 -0.0193 -179.9755 -0.2592 179.9241 65.4718 -173.0684 -52.7013 -172.5779 -51.1182 69.2489 -57.692 63.7677 -175.8652 -176.9515 60.1673 -55.9514 61.8246 -61.0567 -177.1754 -53.6402 -176.5215 67.3598 63.4865 -175.8086 -56.0529 -57.2692 63.4358 -176.8086 -177.6949 -56.99 62.7657 168.8202 49.188 -69.0666 -68.2629 172.1049 53.8503 47.2474 -72.3847 169.3607 -178.7216 0.9767 -0.0274 179.6709 178.4242 -1.4256 -0.2246 179.9256 -179.9543 59.7395 -59.8941 -58.8487 -179.1549 61.2115 57.6763 -62.6299 177.7365 0.1569 -179.8879 -179.5572 0.398 179.9887 -0.2747 -0.3169 179.4197 -3.9289 114.493 -123.1218 176.9508 -64.6272 57.758 0.388 -179.8013 -179.7585 0.0522 179.7396 -0.204 -0.218 179.8385 0.0517 179.8905 -179.6844 0.1544 179.9935 -0.0544 -0.0655 179.8866 -179.9069 0.1401 0.251 -179.7019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 14877 LenP2D= 45429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00212 0.00294 0.00357 0.00381 0.00480 0.00566 0.00787 0.00829 0.01039 0.01475 0.01651 0.01677 0.01730 0.01800 0.01855 0.01969 0.01986 0.02001 0.02093 0.02107 0.02118 0.02139 0.02183 0.02288 0.02663 0.02865 0.03465 0.03898 0.04116 0.04334 0.04536 0.04728 0.04815 0.05109 0.05371 0.05385 0.05511 0.05523 0.05604 0.05610 0.06075 0.07032 0.07224 0.07504 0.08369 0.08715 0.09488 0.09671 0.12365 0.12607 0.12946 0.14325 0.15118 0.15732 0.15884 0.15978 0.15997 0.16001 0.16001 0.16011 0.16022 0.16029 0.16067 0.16135 0.16159 0.16237 0.16386 0.17607 0.19907 0.21290 0.22141 0.22404 0.22582 0.22747 0.23019 0.23802 0.24016 0.24519 0.24777 0.24981 0.24994 0.25603 0.26462 0.27999 0.28083 0.28723 0.29254 0.29782 0.30641 0.31338 0.31571 0.31789 0.32171 0.32278 0.32599 0.32641 0.32696 0.32772 0.32843 0.33155 0.33226 0.33409 0.33838 0.33908 0.33943 0.34045 0.34052 0.34092 0.34177 0.34187 0.34353 0.34479 0.34551 0.34760 0.34942 0.35424 0.35755 0.37192 0.37775 0.38980 0.40705 0.41778 0.43175 0.44032 0.44596 0.45518 0.46814 0.48347 0.49275 0.50622 0.52462 0.56113 0.77555 0.90565 RFO step: Lambda=-1.74983799D-08. 1 2 0.00109327 0.00000057 0.00000021 0.00000007 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 R45 R46 R47 R48 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.45904 2.42587 2.79454 2.60759 1.94445 2.81635 2.80160 2.60810 2.63022 2.55320 2.92581 2.93271 2.09053 2.09347 2.92787 2.10074 2.94836 2.09140 2.08791 2.09046 2.08633 2.08855 2.09006 2.08533 2.76085 2.68053 2.91919 2.09089 2.08289 2.73972 2.70414 2.88340 2.68214 2.06416 2.08855 2.08727 2.08759 2.70996 2.64536 2.07106 2.07825 2.09000 2.08598 2.07432 2.62580 2.06488 2.68702 2.06689 2.16820 2.01680 2.09676 2.06044 2.05563 2.16584 2.02036 1.98457 1.89269 1.87769 1.93425 1.90360 1.86661 1.88950 1.95169 1.89193 1.93450 1.89557 1.89944 1.97471 1.91928 1.90048 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0.00035 0.00038 0.00035 0.00032 0.00039 0.00036 0.00033 0.00020 0.00020 0.00019 0.00016 0.00017 0.00015 0.00022 0.00023 0.00021 0.00031 0.00042 0.00038 0.00033 0.00044 0.00039 0.00033 0.00045 0.00040 0.00004 0.00007 0.00007 0.00009 -0.00002 0.00005 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00008 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00051 -0.00057 -0.00058 -0.00048 -0.00055 -0.00055 0.00000 0.00001 -0.00006 -0.00006 0.00007 0.00005 0.00003 0.00001 0.00000 0.00003 0.00004 0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00004 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00035 0.00031 0.00036 0.00033 0.00029 0.00034 0.00035 0.00031 0.00036 -0.00020 -0.00024 -0.00019 -0.00024 -0.00028 -0.00024 -0.00022 -0.00027 -0.00022 0.00014 0.00016 0.00012 0.00021 0.00022 0.00019 0.00014 0.00015 0.00012 -0.00011 -0.00009 -0.00005 -0.00009 -0.00007 -0.00003 -0.00009 -0.00007 -0.00003 -0.00014 -0.00012 -0.00001 0.00001 0.00016 0.00017 0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00006 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00073 0.00078 0.00079 0.00072 0.00076 0.00078 -0.00006 0.00002 -0.00007 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00012 0.00001 0.00005 0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00008 -0.00003 -0.00006 0.00000 0.00008 0.00002 -0.00002 0.00009 -0.00005 -0.00005 0.00004 -0.00002 -0.00006 -0.00001 0.00005 0.00007 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00007 -0.00003 -0.00001 -0.00005 -0.00006 0.00008 -0.00004 0.00007 -0.00001 0.00007 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00008 0.00003 -0.00004 0.00000 0.00000 0.00006 -0.00005 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00002 -0.00004 0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00039 -0.00043 -0.00041 -0.00034 -0.00038 -0.00036 0.00065 0.00049 0.00060 0.00044 -0.00071 -0.00083 -0.00083 -0.00031 -0.00043 -0.00042 -0.00028 -0.00033 -0.00036 -0.00071 -0.00076 -0.00079 0.00005 0.00004 0.00048 0.00047 -0.00002 -0.00003 0.00007 0.00000 0.00050 0.00049 0.00048 0.00050 0.00049 0.00048 0.00050 0.00049 0.00048 0.00021 0.00014 0.00015 0.00014 0.00007 0.00008 0.00017 0.00010 0.00011 0.00034 0.00036 0.00031 0.00037 0.00040 0.00034 0.00036 0.00039 0.00033 0.00020 0.00034 0.00033 0.00024 0.00037 0.00036 0.00025 0.00038 0.00037 -0.00010 -0.00005 0.00006 0.00010 0.00014 0.00022 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00006 0.00004 -0.00004 -0.00003 -0.00008 -0.00007 0.00001 -0.00006 0.00006 -0.00002 0.00023 0.00020 0.00022 0.00024 0.00021 0.00023 -0.00006 0.00002 -0.00013 -0.00005 0.00006 0.00003 0.00005 0.00002 -0.00002 0.00004 0.00006 0.00011 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00006 -0.00006 3.45915 2.42588 2.79459 2.60762 1.94446 2.81632 2.80163 2.60808 2.63021 2.55320 2.92577 2.93271 2.09052 2.09348 2.92784 2.10076 2.94839 2.09140 2.08791 2.09045 2.08632 2.08855 2.09006 2.08533 2.76086 2.68052 2.91916 2.09089 2.08289 2.73973 2.70414 2.88339 2.68214 2.06417 2.08855 2.08727 2.08759 2.70997 2.64538 2.07105 2.07825 2.09000 2.08598 2.07432 2.62579 2.06487 2.68701 2.06689 2.16815 2.01688 2.09673 2.06038 2.05563 2.16591 2.02039 1.98455 1.89278 1.87765 1.93421 1.90364 1.86659 1.88944 1.95167 1.89198 1.93457 1.89557 1.89940 1.97468 1.91928 1.90048 1.91839 1.88943 1.85756 1.98517 1.88619 1.86284 1.90577 1.94210 1.87794 1.92313 1.93076 1.94366 1.89180 1.88246 1.89047 2.10818 2.13748 2.03752 1.97522 1.88169 1.90535 1.91773 1.92066 1.85923 2.05933 2.15140 2.07244 2.10234 2.10596 2.07475 2.09649 2.11771 2.06896 1.92491 1.93863 1.94089 1.88987 1.88437 1.88331 2.16380 2.03744 2.08195 2.11743 2.11088 2.05487 1.87969 1.93850 1.96962 1.88563 1.90067 1.88778 2.18862 2.01850 2.07606 2.08637 2.05477 2.14204 2.07352 2.11125 2.09838 2.08676 2.06181 2.13462 -2.81278 1.33429 -0.75963 0.27125 -1.86486 2.32440 -3.11504 0.03118 0.08660 -3.05036 2.01930 -2.14473 -0.12924 -1.17401 0.94514 2.96063 1.37798 -0.74670 -2.75978 -1.70835 2.45015 0.43707 0.04962 -3.10904 3.13609 -0.02257 -0.00619 3.13331 0.00502 -3.13717 1.11875 -3.01792 -0.93210 -3.00439 -0.85787 1.22795 -0.99126 1.15526 -3.04211 -2.55883 1.57191 -0.45714 1.58698 -0.56547 -2.59452 -0.46345 -2.61589 1.63824 1.15333 -3.03828 -0.93488 -0.95678 1.13480 -3.04499 -3.04029 -0.94871 1.15468 2.11907 0.01086 -2.05954 -2.01118 2.16380 0.09340 0.01111 -2.09711 2.11568 -3.11689 0.02979 0.02033 -3.11618 3.11523 -0.01952 -0.02191 3.12653 -3.11070 1.07707 -1.02071 -1.00637 -3.10178 1.08362 1.03557 -1.05985 3.12555 -0.00667 3.13707 3.13007 -0.00938 -3.14064 -0.00170 0.00607 -3.13816 -0.20050 1.86101 -2.29888 2.95820 -1.26348 0.85982 0.00957 -3.13141 -3.13868 0.00353 -3.13451 0.00410 0.00509 -3.13949 0.00158 -3.13138 -3.13745 0.01277 -3.14141 0.00278 0.00333 -3.13567 3.13796 -0.00620 -0.01220 3.12684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004557 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.091101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 16 17 18 18 19 19 19 20 21 21 22 22 23 14 7 11 31 9 12 14 17 20 7 8 24 25 10 26 9 27 28 29 30 32 33 34 13 15 16 35 36 17 18 19 20 37 38 39 40 21 22 41 42 43 44 45 23 46 23 47 1.8304 1.2837 1.4788 1.3799 1.029 1.4903 1.4825 1.3801 1.3919 1.3511 1.5483 1.5519 1.1063 1.1078 1.5494 1.1117 1.5602 1.1067 1.1049 1.1062 1.104 1.1052 1.106 1.1035 1.461 1.4185 1.5448 1.1065 1.1022 1.4498 1.431 1.5258 1.4193 1.0923 1.1052 1.1045 1.1047 1.434 1.3999 1.096 1.0998 1.106 1.1039 1.0977 1.3895 1.0927 1.4219 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 7 11 9 9 12 17 7 7 7 8 8 24 3 3 3 6 6 10 6 6 6 9 9 27 4 4 4 8 8 29 7 7 7 32 32 33 3 3 13 4 4 4 16 16 35 11 11 17 2 2 4 11 11 20 12 12 12 38 38 39 5 5 13 13 13 22 14 14 14 42 42 43 5 5 15 17 17 23 18 18 23 1 1 21 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 31 31 12 14 14 20 8 24 25 24 25 25 6 10 26 10 26 26 9 27 28 27 28 28 8 29 30 29 30 30 32 33 34 33 34 34 13 15 15 16 35 36 35 36 36 17 18 18 4 19 19 20 37 37 38 39 40 39 40 40 13 21 21 22 41 41 42 43 44 43 44 44 15 45 45 23 46 46 23 47 47 21 22 22 124.2286 115.5539 120.1355 118.0542 117.7791 124.0933 115.7584 113.7076 108.443 107.5839 110.8246 109.0684 106.9488 108.2602 111.8235 108.3996 110.8387 108.6083 108.8299 113.1425 109.9664 108.8897 109.9118 108.2576 106.431 113.7444 108.0741 106.7285 109.1949 111.2701 107.5983 110.1832 110.627 111.3648 108.3914 107.8569 108.3165 120.7866 122.4733 116.7396 113.1739 107.8128 109.1687 109.8742 110.0482 106.5243 117.993 123.2648 118.7416 120.456 120.6626 118.8741 120.1204 121.339 118.5396 110.2902 111.0775 111.2016 108.2804 107.9676 107.9056 123.9762 116.7369 119.2868 121.3203 120.9419 117.7376 107.6987 111.0671 112.8506 108.0399 108.9001 108.1617 125.4 115.6521 118.9479 119.5418 117.7273 122.7307 118.8048 120.9665 120.2269 119.5642 118.1334 122.3023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 11 31 31 31 7 7 31 31 12 12 12 14 14 14 9 9 9 14 14 14 9 9 12 12 20 20 17 17 8 8 8 24 24 24 25 25 25 7 7 7 24 24 24 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 3 3 15 15 3 3 13 13 4 4 4 35 35 35 36 36 36 11 11 18 18 11 11 17 17 2 2 2 4 4 4 11 11 37 37 5 5 13 13 13 13 41 41 17 17 46 46 18 18 47 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 10 26 6 10 26 13 15 13 15 8 29 30 8 29 30 16 35 36 16 35 36 2 19 2 19 13 21 15 45 3 10 26 3 10 26 3 10 26 9 27 28 9 27 28 9 27 28 32 33 34 32 33 34 32 33 34 4 29 30 4 29 30 4 29 30 17 18 17 18 20 37 20 37 38 39 40 38 39 40 38 39 40 5 21 5 21 22 41 22 41 42 43 44 42 43 44 5 45 5 45 23 46 23 46 23 47 23 47 1 22 1 22 1 21 1 -161.138 76.4742 -43.5004 15.561 -106.8268 133.1986 -178.5164 1.7584 4.9273 -174.7979 115.738 -122.8364 -7.3576 -67.2485 54.1771 169.6558 78.9685 -42.7641 -158.1031 -97.8406 140.4269 25.0878 2.8401 -178.1374 179.6573 -1.3202 -0.3531 179.5273 0.2834 -179.7463 64.0709 -172.9419 -53.4329 -172.1673 -49.1802 70.3289 -56.8236 66.1635 -174.3274 -146.6221 90.0557 -26.2011 90.9191 -32.4031 -148.6599 -26.5631 -149.8853 93.8579 66.0613 -174.1013 -53.5826 -54.8406 64.9968 -174.4846 -174.2166 -54.3792 66.1394 121.4023 0.6029 -118.0215 -115.2454 123.9552 5.3308 0.6221 -120.1773 121.1983 -178.579 1.7098 1.1614 -178.5497 178.4813 -1.1309 -1.2544 179.1334 -178.229 61.712 -58.4814 -57.6605 -177.7195 62.0871 59.331 -60.728 179.0786 -0.38 179.7424 179.3446 -0.533 -179.9464 -0.0935 0.3445 -179.8026 -11.5008 106.6163 -131.7289 169.4788 -72.4041 49.2507 0.5514 -179.418 -179.8257 0.205 -179.5974 0.233 0.289 -179.8806 0.0918 -179.4171 -179.7657 0.7254 -179.9887 0.1596 0.1897 -179.662 179.7918 -0.3545 -0.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.915898 0.000000 6.796540 5.207338 0.000000 10.074686 2.266736 5.245444 0.000000 5.094337 8.598466 4.235756 8.632804 0.000000 9.045547 4.383571 2.470239 3.832834 6.548909 0.000000 8.274699 5.476814 1.489507 5.028810 5.219103 1.543291 0.000000 9.001995 3.453166 3.024560 2.488190 6.732406 1.531425 2.553251 0.000000 9.997853 2.718525 4.390615 1.487507 8.199394 2.527353 3.912031 1.538930 0.000000 8.855110 6.660955 2.480638 6.333409 5.681723 2.531089 1.533950 3.900056 5.057203 0.000000 5.980056 6.217136 1.384610 6.252424 2.851432 3.764980 2.532834 4.133715 5.576405 3.262556 0.000000 11.064082 3.643909 6.190433 1.482154 9.255372 4.725330 5.815546 3.324554 2.535910 7.141782 7.072921 0.000000 4.527490 6.441371 2.446761 6.875417 2.472637 4.877371 3.846773 5.078524 6.392421 4.519867 1.453576 7.789251 0.000000 9.522108 1.223662 5.590021 1.402164 8.825812 4.587771 5.704869 3.348828 2.482950 7.010278 6.538277 2.548528 6.880645 0.000000 6.725101 7.309324 2.438906 6.992489 2.430657 4.390149 2.958817 4.776270 6.304189 3.472666 1.398862 7.589381 2.451907 7.469777 0.000000 12.466034 4.390870 7.472038 2.496808 10.736036 5.700131 6.955425 4.486526 3.346015 8.145825 8.455761 1.529082 9.210905 3.350085 8.975841 0.000000 4.012935 7.702251 3.725721 8.057472 1.388705 6.157517 4.993934 6.302669 7.667553 5.560067 2.461292 8.849322 1.427034 8.063778 2.778430 10.320505 0.000000 3.975841 5.789116 2.920877 6.680227 3.749222 5.086338 4.406769 5.211045 6.285987 5.109459 2.540645 7.772704 1.425998 6.418424 3.784998 9.133234 2.455327 0.000000 9.958379 2.394857 6.799432 2.491796 9.598188 5.998172 7.017133 4.649285 3.856906 8.392549 7.586469 2.945056 7.784255 1.501942 8.472844 3.548626 8.835272 7.288684 0.000000 6.302368 8.397992 3.714434 8.142124 1.337935 5.788458 4.372243 6.063345 7.586928 4.784122 2.428255 8.671507 2.786935 8.538204 1.413979 10.110026 2.335143 4.210145 9.409329 0.000000 2.683411 8.302629 4.920048 8.926544 2.413232 7.340458 6.287452 7.403438 8.665509 6.846149 3.783301 9.770268 2.474760 8.736501 4.212768 11.244982 1.434681 2.824508 9.373394 3.631394 0.000000 2.699508 6.540319 4.294179 7.668381 4.214571 6.418490 5.780581 6.452463 7.427576 6.435108 3.790263 8.767545 2.440181 7.216018 4.890732 10.126866 2.826772 1.373941 7.909334 5.010740 2.448992 0.000000 1.728023 7.777213 5.107447 8.730684 3.658653 7.416195 6.574838 7.434991 8.533341 7.177905 4.252119 9.707575 2.799958 8.342708 5.033959 11.132247 2.412312 2.407010 8.939913 4.746533 1.368923 1.421651 0.000000 10.112305 5.061483 3.421327 4.204776 7.353719 1.108274 2.169884 2.175888 2.788586 2.688387 4.644888 4.897218 5.860552 5.155704 5.056833 5.655338 7.089317 6.149687 6.564123 6.463645 8.327978 7.492904 8.466019 0.000000 8.879674 4.059593 2.707499 4.047160 6.942303 1.108976 2.190983 2.177193 2.724209 2.814761 4.091138 5.178162 4.992674 4.539058 4.954362 6.046331 6.366163 4.925177 6.015627 6.328555 7.428684 6.192049 7.324815 1.761425 0.000000 8.624810 5.985720 2.128649 5.172105 5.028057 2.189732 1.124396 2.746327 4.201223 2.180284 2.708303 5.693307 4.124390 6.000905 2.650004 6.885457 5.061244 4.930873 7.198645 4.005254 6.433496 6.279120 6.904657 2.568536 3.114696 0.000000 9.417150 4.266509 3.446097 2.818344 6.669218 2.181198 2.813410 1.105651 2.187024 4.185636 4.318141 3.152245 5.376310 3.892322 4.659095 4.386046 6.444346 5.743614 4.988604 5.878478 7.619736 6.988477 7.819280 2.529414 3.098506 2.542501 0.000000 8.004237 3.067973 2.658528 2.636404 6.108682 2.180368 2.776570 1.110903 2.174450 4.232505 3.619140 3.615507 4.320123 3.083669 4.448880 4.939847 5.539896 4.331992 4.282065 5.626595 6.531540 5.500751 6.485057 3.098862 2.569927 3.025886 1.763188 0.000000 9.863296 2.316876 4.486846 2.125084 8.492846 2.693553 4.143362 2.188958 1.119041 5.112175 5.767739 3.414362 6.463859 2.562184 6.667213 4.011618 7.820942 6.153475 4.041022 7.971357 8.736228 7.241287 8.459961 3.021812 2.413567 4.693194 3.108059 2.600318 0.000000 11.021349 3.673714 5.074600 2.135275 8.910352 2.867072 4.299088 2.196907 1.109497 5.269029 6.277564 2.648343 7.236798 3.320788 6.851822 3.065969 8.492170 7.240083 4.563144 8.171391 9.570077 8.432721 9.514173 2.680050 3.177801 4.481252 2.507003 3.100452 1.792067 0.000000 6.529687 4.590740 1.017859 5.033062 4.810601 2.588061 2.145965 3.086288 4.211164 2.999252 2.081720 6.164543 2.620871 5.163654 3.346437 7.392560 4.032997 2.554471 6.402407 4.508880 5.017807 3.884875 4.927614 3.629371 2.422381 2.990231 3.779811 2.582592 4.078873 5.011517 0.000000 8.794688 6.545447 2.791389 6.533987 6.192685 2.784013 2.197369 4.249597 5.208256 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2.488474 6.668306 4.213724 9.929757 1.434049 2.839432 6.546304 3.622710 0.000000 2.797652 4.307087 4.351501 6.071339 4.246654 6.443472 5.828367 6.441697 6.785412 6.547208 3.821751 7.030701 2.467769 4.829516 4.917382 8.129906 2.856804 1.399866 4.524154 5.029183 2.462566 0.000000 1.830443 5.620269 5.161304 7.269138 3.680859 7.444092 6.617993 7.450597 7.959029 7.267592 4.289048 8.158331 2.828930 6.101816 5.057493 9.345580 2.439718 2.428909 5.752246 4.762155 1.389516 1.421911 0.000000 10.242299 4.238743 3.401580 4.437458 7.417863 1.106260 2.169028 2.202944 3.117747 2.685338 4.639060 5.613714 5.866362 4.828149 5.093051 6.358340 7.118944 6.151787 6.335784 6.506592 8.348291 7.519464 8.494394 0.000000 8.958615 2.694680 2.639972 3.570833 6.932672 1.107818 2.158875 2.181527 2.617873 2.810861 4.017101 4.978772 4.937468 3.540465 4.915306 5.693854 6.331807 4.877984 5.008236 6.291976 7.388353 6.172448 7.298979 1.779213 0.000000 8.763045 4.491134 2.111981 5.085433 5.121356 2.175173 1.111664 2.780457 4.291534 2.179025 2.731114 6.240473 4.144104 5.138028 2.734050 7.431320 5.107665 4.938240 6.387074 4.090478 6.467722 6.310422 6.943604 2.557898 3.073551 0.000000 9.926376 4.090714 3.795856 3.254553 7.334172 2.192321 3.099835 1.106721 2.198911 4.390863 4.809304 4.014462 5.843385 4.068662 5.291300 5.048599 7.003030 6.087325 5.408628 6.551848 8.134876 7.343761 8.257413 2.394127 3.051991 2.918280 0.000000 8.169471 2.739713 2.572123 2.526189 6.018698 2.177028 2.618168 1.104874 2.176027 4.139457 3.489810 3.588705 4.270637 2.807665 4.289825 4.886757 5.479938 4.384804 4.040485 5.473750 6.502641 5.597070 6.528353 3.051507 2.737929 2.690215 1.771252 0.000000 9.642001 2.636140 4.216195 2.113730 8.355147 2.562558 3.973018 2.189265 1.106224 4.919333 5.523093 3.273353 6.183792 2.688551 6.542117 3.656082 7.598263 5.800557 4.131822 7.853701 8.474509 6.900042 8.155729 2.990888 2.162511 4.592785 2.946594 2.906472 0.000000 10.448701 3.801684 5.084726 2.094575 8.928167 3.329062 4.707467 2.214242 1.104036 5.878013 6.263374 2.522446 6.983678 3.340409 7.104501 2.991253 8.291998 6.745189 4.591260 8.365402 9.197104 7.821429 8.971933 3.557869 3.484556 4.945020 2.339638 2.932467 1.783574 0.000000 6.712432 1.999801 1.028959 3.707215 4.894610 2.488222 2.135036 2.871111 3.578370 3.153846 2.094868 5.101427 2.670901 3.027044 3.377908 6.198882 4.103072 2.612662 4.086562 4.551343 5.084054 3.967161 5.007263 3.554420 2.327069 2.912738 3.837209 2.425313 3.598355 4.643011 0.000000 9.032678 4.545610 2.820923 5.992313 6.218782 2.756593 2.191720 4.252576 5.130872 1.105211 3.705166 7.429912 4.793018 5.676348 4.145726 8.239820 5.923351 5.167755 6.963627 5.420607 7.105354 6.467251 7.310965 2.928514 2.566793 3.097855 4.866815 4.520744 4.716123 5.955876 3.159406 0.000000 10.134439 5.585783 3.460773 6.513304 6.535828 2.845711 2.197989 4.244004 5.422944 1.106015 4.217470 7.815822 5.583431 6.514644 4.162897 8.703354 6.561403 6.258225 7.897304 5.450758 7.902833 7.626932 8.334133 2.532258 3.268396 2.487918 4.449604 4.625932 5.235560 6.026676 4.097266 1.793348 0.000000 8.697893 5.394226 2.742495 6.781282 4.997292 3.517244 2.205445 4.787775 6.017952 1.103508 3.007563 8.150240 4.257634 6.451061 2.849208 9.192637 5.064160 5.098963 7.629805 4.003778 6.385037 6.387085 6.918489 3.739997 3.781832 2.573967 5.209519 4.776403 5.890579 6.829342 3.549525 1.785270 1.791123 0.000000 9.908223 4.357837 5.937374 2.103752 9.006292 4.988016 5.999626 3.506409 2.676821 7.422947 6.791094 1.106451 7.170558 3.317265 7.662074 2.184643 8.295525 6.815774 3.873900 8.682379 8.969092 7.618416 8.651917 5.498710 5.211511 6.050167 3.563325 3.496186 3.611525 2.345759 5.438497 7.614997 7.745559 8.197200 0.000000 8.719112 3.926649 6.024586 2.117999 8.722822 5.664357 6.490444 4.331055 3.440018 7.914271 6.722964 1.102215 6.738568 2.662567 7.780858 2.183708 7.809461 6.098816 2.510832 8.661933 8.224372 6.627958 7.684900 6.411459 5.655937 6.694980 4.742133 4.006473 4.157578 3.568920 5.343219 7.985474 8.449970 8.582610 1.769984 0.000000 7.934772 5.689843 2.737309 6.726635 3.415650 4.158053 2.668111 4.767369 6.223092 2.934954 2.194746 7.879138 3.463718 6.455347 1.092306 9.191678 3.869303 4.721083 7.427297 2.165415 5.302421 5.926421 6.139840 4.607284 4.796812 2.177476 4.972348 4.330704 6.507466 6.978833 3.758646 3.866265 3.446448 2.387525 7.753482 8.110018 0.000000 11.068722 5.566180 7.883412 3.473310 11.077435 6.833675 8.026912 5.564129 4.241768 9.319373 8.817310 2.189043 9.006943 4.405502 9.859607 1.105213 10.183848 8.334012 4.474123 10.886347 10.658606 8.912287 10.070557 7.283218 6.734951 8.280004 5.771993 5.700210 4.701934 3.793218 7.174284 9.281137 9.660932 10.168419 2.512478 2.523651 10.023999 0.000000 10.086921 4.397627 7.096118 2.822428 10.445120 6.211516 7.385335 5.205972 3.749030 8.553156 8.081346 2.198535 8.165441 3.348728 9.275037 1.104537 9.422476 7.312504 3.391376 10.329322 9.835251 7.844676 9.117492 6.773675 5.847064 7.859866 5.734943 5.339686 3.871721 3.694802 6.244484 8.335736 9.013272 9.389510 3.108360 2.544097 9.527587 1.790898 0.000000 11.133589 4.774130 7.008109 2.799989 10.677376 5.579462 6.939533 4.524234 3.040542 8.079806 8.127437 2.200229 8.518528 3.881784 9.164680 1.104704 9.824359 7.914882 4.496673 10.338153 10.464151 8.695767 9.945712 5.892011 5.394787 7.301781 4.787975 4.955491 3.250251 2.505967 6.312446 7.959353 8.333760 9.019614 2.554315 3.107692 9.212817 1.787493 1.786243 0.000000 4.939630 2.317676 2.669250 4.351426 4.700435 4.421776 4.054168 4.522512 4.829160 4.869802 2.809985 5.561972 2.204887 3.157758 4.206652 6.614842 3.483406 1.095957 3.463672 4.916998 3.934847 2.142160 3.412473 5.498530 4.056418 4.726510 5.518499 3.854147 4.835847 5.910020 1.985469 4.707388 5.911076 4.999141 6.144388 5.452451 4.973288 7.529759 6.403516 6.994673 0.000000 5.955818 2.524692 4.986309 3.381131 7.240727 5.699241 6.052356 5.150547 4.586656 7.133025 5.452514 4.015918 4.895263 2.134929 6.818523 4.705619 5.975558 3.672591 1.099761 7.539639 6.041667 3.803696 5.097220 6.720048 5.215958 6.665641 6.105168 4.611448 4.666597 5.427215 4.049677 6.884494 8.015956 7.560118 4.945533 3.606104 7.484059 5.464113 4.197922 5.392846 2.960242 0.000000 6.374021 3.095582 5.109315 2.911861 7.114589 5.709504 6.071241 4.749771 4.295217 7.406110 5.481829 3.100255 5.049775 2.182787 6.682087 4.158908 6.006539 4.161222 1.105981 7.350712 6.164780 4.403623 5.449192 6.710172 5.549428 6.408981 5.483350 4.042512 4.786285 4.955362 4.353329 7.409641 8.197475 7.841010 3.821833 2.374791 7.293532 4.710616 4.003286 5.004988 3.679650 1.784939 0.000000 7.535051 3.249164 5.978651 2.785636 8.592362 6.064071 6.766226 5.175084 4.206163 7.981142 6.635864 2.796729 6.313873 2.203354 7.932131 3.178499 7.425191 5.259625 1.103853 8.757578 7.586184 5.502032 6.724472 6.956610 5.664286 7.279357 5.964326 4.812553 4.420538 4.737797 5.061525 7.783652 8.711303 8.576010 3.839527 2.310761 8.454551 3.794919 2.619056 4.037791 4.503664 1.792882 1.789624 0.000000 7.268591 7.368909 4.622266 8.516405 2.077119 6.512910 5.034809 6.916934 8.306186 5.231251 3.445799 9.548500 3.886931 8.057109 2.174293 10.973225 3.307827 5.313753 8.686808 1.097681 4.481032 6.090529 5.716654 7.057751 7.065048 4.570129 7.123020 6.237285 8.675191 9.093491 5.510388 6.019402 5.785980 4.418100 9.442686 9.540007 2.472490 11.729639 11.260117 11.169131 6.004695 8.606574 8.339863 9.772144 0.000000 2.960945 7.200109 5.900484 8.711941 2.583391 8.318807 7.190123 8.399725 9.220214 7.706902 4.663146 9.591030 3.465795 7.716497 4.810248 10.924380 2.169922 3.931852 7.547885 3.927650 1.092686 3.465161 2.183251 9.273100 8.400678 7.251337 9.025619 7.437194 9.523497 10.187928 6.112467 7.981380 8.682902 7.104645 9.887657 9.148170 5.864037 11.616101 10.851177 11.480607 5.027428 7.054621 7.095468 8.571369 4.580852 0.000000 2.913553 4.320584 5.023771 6.058590 5.339576 6.880702 6.470008 6.815337 6.916108 7.200081 4.716380 6.940509 3.462930 4.732939 5.907839 7.889109 3.950344 2.175211 4.180844 6.105352 3.444378 1.093753 2.187236 7.964292 6.474779 7.045205 7.776481 6.034440 6.956220 7.936431 4.450696 6.994126 8.277715 7.146290 7.656066 6.483364 6.877374 8.653162 7.469341 8.506619 2.472965 3.288224 4.185477 5.030798 7.174166 4.361814 0.000000 0.2858732 0.1404201 0.1012125 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= 270 270 270 270 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15501 LenP2D= 47812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1398.04593748917 -1398.08321304485 -0.037275555684 -1398.36359007322 -0.280377028368 -1397.41677645220 0.946813621021 -1398.43026993688 -1.013493484684 -1398.52565718573 -0.095387248844 -1398.52892859080 -0.003271405074 -1398.52915472469 -0.000226133891 -1398.52931122934 -0.000156504648 -1398.52932084797 -0.000009618627 -1398.52936226436 -0.000041416390 -1398.52936759473 -0.000005330373 -1398.52936510672 0.000002488006 -1398.52936830614 -0.000003199417 -1398.52936842585 -0.000000119711 -1398.52936842735 -0.000000001502 -1398.52936842744 -0.000000000082 -1398.52936842746 -0.000000000029 -1398.52936842745 0.000000000010 -1398.52936843 19 1.393229226977e+03 -7.185707770186e+03 2.439195274205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95219590e+00 -1.46197169e+00 -7.67507292e-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 42 43 44 45 46 47 17 8 7 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 1 1 1 1 0.026271042 0.036921966 0.001853191 0.035725309 0.020375050 0.058820718 -0.004125803 -0.010393560 -0.005462604 -0.006949083 -0.005404008 -0.004488715 0.013409693 0.006722892 -0.005677836 0.000821423 -0.004437615 -0.004755377 0.002382522 0.004222457 0.001434094 0.000471362 0.005292520 0.001700888 -0.001622124 0.009487696 0.002075031 0.006694533 -0.006498032 -0.000854322 -0.009550926 0.010503519 0.010955174 0.007069472 0.002739156 -0.003084430 -0.004231857 -0.003142102 0.001518087 -0.023130563 -0.028027265 -0.040471553 0.002332819 -0.005328324 -0.004308762 -0.005783618 -0.001753177 -0.000382386 0.009077274 -0.003564177 -0.007849708 -0.012211766 -0.015139677 0.000454236 -0.004227475 0.014390686 -0.005975484 -0.001179751 -0.002991441 -0.001070915 -0.000936893 -0.018261441 -0.009276650 0.005478713 0.009793910 0.001572008 -0.019095536 -0.011291234 0.007064325 0.000940179 -0.000944504 -0.000861629 0.002363231 0.001521634 0.000269831 -0.001235366 0.005823799 0.008784817 -0.000825648 -0.002589862 -0.000933128 -0.002718551 -0.001531165 0.002920566 0.000118656 -0.000943040 -0.009283978 0.000055889 0.001056069 -0.002251050 -0.001154605 0.000535819 0.000475893 -0.001704873 0.004653604 0.004863702 -0.004785428 -0.005579707 -0.000796310 0.003913737 -0.000752749 -0.001692327 -0.000764746 0.004349870 0.002433287 -0.000740119 -0.002935230 0.004074346 -0.002516531 -0.005278562 -0.000360391 -0.003148815 -0.002101029 -0.005706177 -0.000600615 0.005359623 0.000877215 0.000697958 -0.004333240 0.003770793 -0.001447238 0.003941917 0.002668112 0.001331050 -0.003105239 0.002067458 0.001531441 -0.001505753 -0.005122413 -0.004626406 -0.001856452 -0.002074273 -0.000276395 0.000530976 0.000549685 -0.000241907 -0.000875559 -0.000311084 -0.000853663 0.002340984 0.001848043 0.058820718 0.009978915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.54940973863 -1398.54942218853 -0.000012449894 -1398.54942218488 0.000000003650 -1398.54942221832 -0.000000033446 -1398.54942222678 -0.000000008461 -1398.54942222918 -0.000000002393 -1398.54942222925 -0.000000000076 -1398.54942222932 -0.000000000068 -1398.54942223 8 1.392504426189e+03 -7.347714591733e+03 2.520906329509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 V V V V V -100.687965 -18.747965 -14.051473 -14.007963 -13.968234 -10.016929 -9.962347 -9.953996 -9.952061 -9.949613 -9.944040 -9.930212 -9.918098 -9.916272 -9.914843 -9.911603 -9.907376 -9.907151 -9.903765 -9.903152 -9.899055 -9.889890 -9.887015 -9.167003 -6.992635 -6.979128 -6.978769 -0.960114 -0.871218 -0.861224 -0.838072 -0.789061 -0.747158 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1.392504426189D+03 PT17853.400S 2017-10-11T02:36:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N 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 H H H H -0.015080 -0.258803 -0.448382 -0.123784 -0.043990 -0.464404 -0.004330 -0.350098 -0.392426 -0.726429 0.407642 -0.351848 0.249727 0.223257 -0.339605 -0.663851 -0.021897 -0.321989 -0.799024 -0.400725 -0.302767 -0.274776 -0.129322 0.208836 0.209803 0.202605 0.195792 0.244823 0.246301 0.207772 0.298181 0.219150 0.218980 0.247191 0.216248 0.223453 0.230008 0.221301 0.224678 0.224711 0.201871 0.264682 0.237603 0.233575 0.232602 0.285416 0.257321 0.00000 -10.01693 -9.96235 -9.95400 -9.95206 -9.94961 -9.94404 -9.93021 -9.91810 -9.91627 -9.91484 -9.91160 -9.90738 -9.90715 -9.90376 -9.90315 -9.89905 -9.88989 -9.88702 -9.16700 -6.99263 -6.97913 -6.97877 -0.96011 -0.87122 -0.86122 -0.83807 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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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97451 1.01049 1.08606 0.92886 1.80053 1.78467 1.80244 0.22767 0.22878 0.22787 0.89292 0.69235 0.91352 0.93038 0.62598 0.98195 1.13244 0.85930 0.95817 0.88663 1.08129 1.27328 1.04231 0.34294 0.42991 0.33887 1.15908 0.83115 0.81065 0.77165 1.00604 0.97027 1.14732 0.18449 0.16404 0.41303 1.15924 0.83106 0.82641 0.67981 1.03535 0.96937 1.06357 0.18798 0.10144 0.23861 1.15977 0.83028 0.88645 0.76628 1.07548 0.92546 0.91884 0.28484 -0.08091 0.28750 1.17429 0.81415 0.72310 0.65828 0.85339 0.92566 0.88077 0.09170 0.20653 0.14034 1.17438 0.81415 0.73242 0.55777 0.87194 0.78988 0.91832 0.02867 0.03629 0.10918 1.17429 0.81420 0.72430 0.63157 0.87091 0.90489 0.88200 0.08965 0.16343 0.14868 1.17435 0.81421 0.73553 0.64169 0.92248 0.76183 0.93793 0.15066 0.04687 0.19830 1.17425 0.81427 0.72493 0.69702 0.92199 0.90386 0.88233 0.22678 0.19773 0.16621 1.17441 0.81397 0.76849 0.29601 0.83982 0.94349 0.78376 0.00357 -0.12451 0.13912 1.17432 0.81429 0.73428 0.64267 0.83367 0.95007 0.84888 0.06537 0.20621 0.12618 1.17428 0.81382 0.74463 0.48715 0.88971 0.90085 0.83519 -0.13239 -0.09231 0.12938 1.17457 0.81421 0.79380 0.23770 0.79995 0.89343 0.77903 0.07484 0.05469 0.10369 1.17426 0.81413 0.74149 0.51984 0.89040 0.92239 0.84266 0.05687 0.14478 0.23053 1.17425 0.81440 0.72714 0.67423 0.86972 0.92265 0.91509 0.12873 0.21405 0.19822 1.17440 0.81382 0.76352 0.41116 0.87018 0.90245 0.80010 0.11363 -0.01747 0.19791 1.17436 0.81394 0.75075 0.56877 0.91374 0.90920 0.79697 0.16901 0.02611 0.22558 1.17418 0.81429 0.72515 0.72039 0.93993 0.86460 0.93591 0.21693 0.15522 0.23673 1.17444 0.81408 0.76697 0.51110 0.89228 0.90034 0.78512 0.19709 0.13689 0.21804 1.17436 0.81398 0.75311 0.53962 0.91465 0.89897 0.80863 0.18034 0.02355 0.19839 1.17436 0.81406 0.74937 0.53932 0.87184 0.93951 0.80974 0.05877 0.13723 0.19566 1.17452 0.81395 0.75044 0.65759 0.90035 0.77397 0.85469 0.02525 -0.05013 0.19015 0.51471 0.27284 0.51107 0.26627 0.51696 0.27289 0.51521 0.26670 0.51117 0.23918 0.51188 0.24572 0.51784 0.26786 0.47870 0.15057 0.50938 0.27174 0.51018 0.28132 0.51080 0.24375 0.51441 0.25318 0.51697 0.23871 0.51697 0.25495 0.50825 0.26668 0.50962 0.26734 0.51033 0.26601 0.51048 0.23100 0.50561 0.23106 0.50358 0.24774 0.50804 0.25660 0.51810 0.25360 0.50783 0.20914 0.51286 0.23916 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 43 44 45 46 47 Cl O N 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 H H H H -0.076841 -0.345144 -0.457722 -0.092844 -0.053998 -0.468210 -0.032986 -0.403928 -0.383847 -0.709375 0.361883 -0.395935 0.249703 0.274074 -0.337359 -0.638475 -0.029709 -0.348424 -0.783335 -0.396352 -0.305600 -0.289848 -0.090787 0.212451 0.222663 0.210148 0.218097 0.249654 0.242395 0.214298 0.370733 0.218881 0.208502 0.245453 0.232416 0.244322 0.228081 0.225070 0.223041 0.223657 0.258520 0.263326 0.248687 0.235361 0.228292 0.283033 0.247981 0.00000 -4.31612840e+00 -1.08046795e+00 -1.50917708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9705 -2.7463 -0.3836 11.3155 -137.8342 -139.7265 -148.9527 -9.8543 11.7904 -1.2131 4.3369 2.4447 -6.7816 -9.8543 11.7904 -1.2131 -195.2840 -140.4040 35.2377 -37.8426 -38.1731 -6.4442 -6.1502 -26.1190 16.9867 10.2761 -8233.2808 -4700.1629 -801.6495 -708.3291 396.4095 -813.1787 372.1291 199.6440 317.5312 -2208.5947 -1574.8688 -912.4157 80.3574 48.4370 -204.7665 0 -1398.5494222 8.652E-9 8.899E-6 3.2243894,1.8175534,-5.0419428,-7.3264469,8.7658373,-0.9019065 C01 [X(C18H24Cl1N3O1)] -4.3161284 -1.0804679 -0.1509177 @ 0.000011176 0.000021504 0.000001064 0.000010249 -0.000001837 -0.000009412 -0.000011651 0.000009775 0.000007720 0.000021836 0.000010941 0.000031824 -0.000012042 0.000002294 0.000000918 0.000011281 -0.000001852 -0.000006568 -0.000010119 -0.000034595 0.000013793 -0.000000955 -0.000001570 -0.000004009 -0.000021361 0.000006455 -0.000012484 -0.000004413 0.000011417 -0.000015473 0.000011427 0.000006805 -0.000017604 -0.000026437 -0.000003198 -0.000019355 0.000001784 0.000011803 0.000002137 -0.000007888 -0.000006059 0.000009415 0.000000178 -0.000004223 -0.000002719 0.000015638 -0.000000963 0.000005731 0.000001127 -0.000013535 0.000000060 -0.000001154 -0.000014530 0.000002998 -0.000007125 -0.000000989 -0.000000126 0.000003033 -0.000001811 -0.000000756 0.000007723 0.000005148 -0.000003985 0.000002411 0.000008588 -0.000002005 -0.000008418 -0.000035408 0.000004880 -0.000009179 0.000005981 -0.000004149 0.000004483 0.000001051 0.000001053 0.000000556 -0.000003569 -0.000006168 0.000004757 -0.000002066 -0.000006096 -0.000001176 -0.000000801 -0.000001747 0.000003354 -0.000000193 0.000001996 -0.000000088 0.000003131 0.000008321 0.000003008 0.000000955 -0.000001315 0.000002850 -0.000008617 -0.000000637 -0.000001326 -0.000002557 -0.000008671 0.000000402 -0.000001786 -0.000005719 0.000006526 0.000003690 0.000001333 -0.000000710 0.000011703 0.000006814 -0.000012777 -0.000000782 -0.000003410 0.000000554 0.000001610 0.000003874 0.000004543 0.000001245 0.000004073 -0.000005227 0.000004994 0.000003632 0.000000483 0.000003890 0.000003857 0.000003509 0.000001109 0.000005663 0.000002439 0.000002457 0.000004138 0.000004585 0.000002476 0.000006052 -0.000000163 0.000001675 -0.000005668 -0.000001118 0.000003022 0.000001483 0.000003419 -0.000002778 0.000005244 309.66509999999977 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000185134 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17209.inp" -scrdir="/scratch/" chk=000185134-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185134 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 35 16 14 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 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 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| 0.000238 0.000065 0.058316 0.017631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005422e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2035.7543599194 286 660 286 89 89 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 47 47 47 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 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.034616 0.000000 6.954981 2.995363 0.000000 8.598215 2.312748 4.424512 0.000000 5.191643 6.507751 4.296250 7.895781 0.000000 9.174303 3.229384 2.453331 3.687867 6.617554 0.000000 8.422565 3.739616 1.478809 4.693188 5.270702 1.548272 0.000000 9.103208 3.007608 3.031934 2.554980 6.874658 1.551921 2.595726 0.000000 9.458344 2.734316 4.104091 1.490349 8.017860 2.597294 3.903251 1.560203 0.000000 9.056737 4.788488 2.508170 6.007553 5.694306 2.550372 1.549365 3.951811 5.109347 0.000000 6.119465 3.960526 1.379879 5.420035 2.916537 3.761164 2.527167 4.179099 5.303936 3.258395 0.000000 9.336043 3.693133 5.763880 1.482544 8.911920 4.983197 6.005601 3.647332 2.548994 7.380105 6.646176 0.000000 4.659147 4.081588 2.470271 5.733568 2.508897 4.884547 3.859656 5.105288 5.970401 4.557961 1.460979 6.874799 0.000000 7.376527 1.283714 3.922168 1.380146 7.164037 3.884026 4.580183 3.131994 2.458299 5.808649 4.791573 2.529154 4.831636 0.000000 6.845693 5.291996 2.453151 6.524269 2.462044 4.432604 2.973639 4.915863 6.251971 3.413756 1.418477 7.678540 2.451816 6.061950 0.000000 10.427145 4.551797 6.942939 2.527199 10.320822 5.873214 7.088556 4.700785 3.289916 8.332266 7.940038 1.544770 8.164644 3.459602 9.027067 0.000000 4.130676 5.483770 3.766682 7.024985 1.391851 6.190714 5.022041 6.376135 7.316924 5.588643 2.494937 8.057051 1.449798 6.135675 2.779837 9.406518 0.000000 4.102317 3.341978 2.952392 5.195947 3.782068 5.087114 4.428643 5.186730 5.687467 5.191426 2.544717 6.317370 1.430971 4.057738 3.792737 7.478285 2.478870 0.000000 6.714795 2.444158 4.981755 2.503348 7.494011 5.359405 5.881375 4.551318 3.866591 7.109018 5.561452 2.950117 5.212619 1.525829 6.862835 3.747770 6.331879 4.190259 0.000000 6.405301 6.369993 3.737076 7.630204 1.351096 5.836107 4.392411 6.210962 7.513555 4.732758 2.459099 8.698203 2.789271 7.076734 1.419327 10.104847 2.323181 4.216659 7.664121 0.000000 2.791259 6.119842 4.956732 7.696269 2.406181 7.362633 6.311888 7.446179 8.207069 6.889749 3.808469 8.626647 2.488475 6.668306 4.213725 9.929757 1.434049 2.839433 6.546304 3.622711 0.000000 2.797652 4.307088 4.351501 6.071338 4.246654 6.443472 5.828368 6.441697 6.785412 6.547208 3.821752 7.030700 2.467769 4.829516 4.917383 8.129906 2.856805 1.399867 4.524155 5.029184 2.462566 0.000000 1.830443 5.620269 5.161304 7.269138 3.680859 7.444092 6.617994 7.450597 7.959029 7.267593 4.289048 8.158331 2.828930 6.101816 5.057493 9.345580 2.439718 2.428910 5.752246 4.762156 1.389516 1.421911 0.000000 10.242299 4.238743 3.401580 4.437458 7.417863 1.106261 2.169028 2.202944 3.117747 2.685339 4.639060 5.613714 5.866362 4.828149 5.093051 6.358340 7.118944 6.151787 6.335784 6.506592 8.348291 7.519465 8.494394 0.000000 8.958615 2.694679 2.639971 3.570833 6.932672 1.107817 2.158874 2.181527 2.617873 2.810861 4.017101 4.978772 4.937467 3.540466 4.915305 5.693854 6.331807 4.877983 5.008236 6.291976 7.388353 6.172448 7.298979 1.779213 0.000000 8.763045 4.491134 2.111981 5.085433 5.121355 2.175173 1.111664 2.780457 4.291534 2.179026 2.731114 6.240473 4.144103 5.138028 2.734049 7.431320 5.107665 4.938239 6.387074 4.090478 6.467722 6.310422 6.943604 2.557899 3.073551 0.000000 9.926376 4.090713 3.795855 3.254554 7.334172 2.192320 3.099835 1.106721 2.198910 4.390863 4.809304 4.014463 5.843384 4.068662 5.291299 5.048599 7.003030 6.087325 5.408628 6.551848 8.134876 7.343761 8.257413 2.394126 3.051990 2.918280 0.000000 8.169471 2.739713 2.572122 2.526190 6.018698 2.177028 2.618169 1.104874 2.176027 4.139457 3.489810 3.588705 4.270637 2.807665 4.289825 4.886757 5.479938 4.384804 4.040485 5.473750 6.502641 5.597071 6.528353 3.051508 2.737929 2.690215 1.771252 0.000000 9.642001 2.636140 4.216195 2.113731 8.355147 2.562559 3.973018 2.189266 1.106225 4.919333 5.523094 3.273353 6.183792 2.688551 6.542118 3.656082 7.598264 5.800557 4.131822 7.853701 8.474509 6.900042 8.155730 2.990888 2.162511 4.592786 2.946595 2.906473 0.000000 10.448701 3.801683 5.084725 2.094575 8.928166 3.329062 4.707467 2.214242 1.104036 5.878013 6.263374 2.522446 6.983677 3.340409 7.104500 2.991254 8.291998 6.745188 4.591259 8.365402 9.197104 7.821429 8.971933 3.557869 3.484556 4.945020 2.339638 2.932467 1.783574 0.000000 6.712432 1.999802 1.028959 3.707215 4.894609 2.488222 2.135036 2.871112 3.578370 3.153847 2.094868 5.101427 2.670900 3.027044 3.377908 6.198882 4.103072 2.612661 4.086563 4.551342 5.084053 3.967161 5.007262 3.554420 2.327069 2.912738 3.837209 2.425313 3.598356 4.643011 0.000000 9.032677 4.545609 2.820923 5.992313 6.218782 2.756593 2.191720 4.252576 5.130871 1.105211 3.705165 7.429911 4.793017 5.676348 4.145726 8.239820 5.923352 5.167754 6.963627 5.420607 7.105354 6.467251 7.310965 2.928514 2.566793 3.097855 4.866815 4.520744 4.716123 5.955876 3.159406 0.000000 10.134440 5.585783 3.460773 6.513304 6.535829 2.845711 2.197989 4.244004 5.422944 1.106015 4.217470 7.815822 5.583431 6.514644 4.162897 8.703354 6.561404 6.258225 7.897304 5.450758 7.902833 7.626932 8.334133 2.532259 3.268396 2.487919 4.449603 4.625932 5.235560 6.026675 4.097267 1.793349 0.000000 8.697894 5.394226 2.742495 6.781282 4.997293 3.517244 2.205445 4.787775 6.017952 1.103508 3.007563 8.150240 4.257635 6.451060 2.849208 9.192637 5.064160 5.098962 7.629805 4.003778 6.385037 6.387085 6.918489 3.739998 3.781831 2.573967 5.209518 4.776403 5.890579 6.829342 3.549525 1.785269 1.791123 0.000000 9.908223 4.357837 5.937374 2.103752 9.006292 4.988016 5.999627 3.506410 2.676821 7.422948 6.791095 1.106451 7.170558 3.317265 7.662074 2.184642 8.295526 6.815774 3.873899 8.682380 8.969093 7.618416 8.651917 5.498710 5.211511 6.050167 3.563325 3.496186 3.611525 2.345758 5.438497 7.614997 7.745559 8.197201 0.000000 8.719113 3.926650 6.024586 2.117999 8.722821 5.664357 6.490444 4.331056 3.440018 7.914271 6.722965 1.102215 6.738568 2.662568 7.780858 2.183708 7.809461 6.098816 2.510832 8.661934 8.224373 6.627959 7.684900 6.411459 5.655937 6.694981 4.742133 4.006473 4.157578 3.568920 5.343219 7.985474 8.449971 8.582610 1.769984 0.000000 7.934772 5.689843 2.737310 6.726635 3.415650 4.158053 2.668112 4.767368 6.223091 2.934955 2.194745 7.879137 3.463718 6.455346 1.092306 9.191678 3.869303 4.721083 7.427297 2.165414 5.302421 5.926421 6.139840 4.607284 4.796811 2.177475 4.972347 4.330704 6.507466 6.978832 3.758645 3.866265 3.446448 2.387526 7.753482 8.110018 0.000000 11.068722 5.566180 7.883412 3.473311 11.077435 6.833675 8.026912 5.564130 4.241769 9.319374 8.817311 2.189043 9.006943 4.405502 9.859607 1.105213 10.183849 8.334012 4.474123 10.886348 10.658607 8.912288 10.070557 7.283219 6.734951 8.280005 5.771994 5.700211 4.701934 3.793218 7.174285 9.281137 9.660933 10.168419 2.512477 2.523651 10.023999 0.000000 10.086921 4.397627 7.096118 2.822428 10.445120 6.211516 7.385335 5.205972 3.749031 8.553157 8.081347 2.198535 8.165440 3.348728 9.275037 1.104537 9.422477 7.312504 3.391376 10.329323 9.835251 7.844676 9.117492 6.773675 5.847064 7.859867 5.734944 5.339686 3.871722 3.694802 6.244484 8.335736 9.013273 9.389510 3.108359 2.544097 9.527587 1.790898 0.000000 11.133589 4.774129 7.008109 2.799989 10.677376 5.579462 6.939533 4.524234 3.040543 8.079805 8.127437 2.200229 8.518527 3.881784 9.164680 1.104704 9.824359 7.914882 4.496673 10.338153 10.464151 8.695767 9.945712 5.892011 5.394787 7.301781 4.787975 4.955490 3.250250 2.505967 6.312446 7.959352 8.333760 9.019614 2.554315 3.107692 9.212817 1.787493 1.786243 0.000000 4.939630 2.317677 2.669249 4.351426 4.700435 4.421775 4.054168 4.522512 4.829160 4.869802 2.809985 5.561971 2.204887 3.157758 4.206652 6.614842 3.483406 1.095957 3.463673 4.916997 3.934847 2.142160 3.412472 5.498531 4.056418 4.726509 5.518498 3.854147 4.835847 5.910020 1.985469 4.707388 5.911076 4.999141 6.144388 5.452451 4.973287 7.529759 6.403516 6.994673 0.000000 5.955818 2.524693 4.986309 3.381131 7.240727 5.699241 6.052357 5.150547 4.586656 7.133026 5.452515 4.015917 4.895263 2.134929 6.818523 4.705619 5.975559 3.672591 1.099761 7.539639 6.041667 3.803695 5.097220 6.720048 5.215958 6.665641 6.105168 4.611448 4.666597 5.427215 4.049678 6.884494 8.015956 7.560118 4.945532 3.606104 7.484059 5.464113 4.197922 5.392845 2.960242 0.000000 6.374021 3.095583 5.109315 2.911861 7.114588 5.709504 6.071242 4.749771 4.295217 7.406110 5.481830 3.100255 5.049775 2.182787 6.682087 4.158908 6.006539 4.161222 1.105981 7.350712 6.164780 4.403623 5.449192 6.710173 5.549428 6.408981 5.483350 4.042513 4.786285 4.955362 4.353329 7.409641 8.197476 7.841010 3.821833 2.374791 7.293532 4.710617 4.003286 5.004988 3.679650 1.784938 0.000000 7.535051 3.249164 5.978651 2.785636 8.592361 6.064071 6.766226 5.175084 4.206164 7.981143 6.635865 2.796729 6.313872 2.203354 7.932131 3.178500 7.425191 5.259625 1.103853 8.757578 7.586184 5.502032 6.724471 6.956610 5.664286 7.279357 5.964326 4.812553 4.420538 4.737798 5.061525 7.783652 8.711303 8.576010 3.839527 2.310762 8.454550 3.794919 2.619056 4.037791 4.503664 1.792881 1.789624 0.000000 7.268591 7.368910 4.622267 8.516406 2.077119 6.512911 5.034809 6.916934 8.306186 5.231252 3.445799 9.548500 3.886931 8.057109 2.174294 10.973225 3.307827 5.313753 8.686808 1.097681 4.481032 6.090530 5.716655 7.057752 7.065048 4.570129 7.123020 6.237285 8.675192 9.093491 5.510388 6.019402 5.785980 4.418101 9.442686 9.540007 2.472490 11.729640 11.260117 11.169131 6.004695 8.606574 8.339863 9.772144 0.000000 2.960945 7.200109 5.900484 8.711941 2.583391 8.318807 7.190123 8.399724 9.220213 7.706902 4.663146 9.591030 3.465795 7.716496 4.810248 10.924380 2.169922 3.931853 7.547885 3.927650 1.092686 3.465161 2.183251 9.273100 8.400677 7.251336 9.025619 7.437194 9.523497 10.187927 6.112467 7.981379 8.682902 7.104645 9.887657 9.148170 5.864037 11.616101 10.851176 11.480607 5.027428 7.054621 7.095468 8.571369 4.580852 0.000000 2.913554 4.320584 5.023771 6.058589 5.339576 6.880701 6.470008 6.815337 6.916108 7.200081 4.716380 6.940508 3.462929 4.732939 5.907839 7.889108 3.950344 2.175211 4.180844 6.105353 3.444378 1.093752 2.187236 7.964292 6.474778 7.045204 7.776480 6.034440 6.956219 7.936431 4.450695 6.994126 8.277715 7.146290 7.656066 6.483364 6.877374 8.653162 7.469340 8.506618 2.472965 3.288224 4.185476 5.030797 7.174166 4.361814 0.000000 C18H24ClN3O 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 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:16,10,19,12,8,6,22,18,15,20,9,21,7,14,23,13,11,17,1,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:47ClO1NNN2CCCCCC3CC3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4s8;s7;s3;s4;s11;s2s4;s11;s12;s5s13;s13;s14;s5s15;s17;s18;s1s21s22;s6;s6;s7;s8;s8;s9;s9;s3;s10;s10;s10;s12;s12;s15;s16;s16;s16;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2858732 0.1404201 0.1012125 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= 18145 NPrTT= 90654 LenC2= 15501 LenP2D= 47812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1398.09725690199 -1398.09448036075 0.002776541240 -1398.37160768510 -0.277127324348 -1397.51134250184 0.860265183258 -1398.46944730612 -0.958104804278 -1398.54179380035 -0.072346494223 -1398.54840556467 -0.006611764326 -1398.54902641497 -0.000620850301 -1398.54920706586 -0.000180650887 -1398.54921870471 -0.000011638854 -1398.54935513443 -0.000136429716 -1398.54935981465 -0.000004680218 -1398.54935619388 0.000003620773 -1398.54936123711 -0.000005043235 -1398.54936143652 -0.000000199404 -1398.54936144044 -0.000000003929 -1398.54936144077 -0.000000000330 -1398.54936144088 -0.000000000106 -1398.54936144085 0.000000000030 -1398.54936144 19 1.392504837737e+03 -7.347715354744e+03 2.520906795646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.64D+02 1.56D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.15D+02 2.83D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.80D-01 1.48D-01. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.51D-04 3.61D-03. 80 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.15D-07 2.75D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.43D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.43D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.955 -30.185 278.372 12.517 18.758 152.758 500.639 -60.943 506.241 46.618 66.848 293.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9001.600S 2017-10-11T03:14:17.000+02:00 -100.68796 -18.74795 -14.05147 -14.00792 -13.96823 -10.01692 -9.96234 -9.95399 -9.95204 -9.94961 -9.94403 -9.93021 -9.91809 -9.91628 -9.91484 -9.91160 -9.90738 -9.90715 -9.90376 -9.90315 -9.89905 -9.88989 -9.88701 -9.16700 -6.99263 -6.97913 -6.97876 -0.96010 -0.87122 -0.86121 -0.83806 -0.78906 -0.74716 -0.73553 -0.71695 -0.70601 -0.68766 -0.67278 -0.66403 -0.65521 -0.62740 -0.60284 -0.57801 -0.56867 -0.55660 -0.53812 -0.52434 -0.50134 -0.48437 -0.46894 -0.46208 -0.45256 -0.44959 -0.42733 -0.42451 -0.41184 -0.40960 -0.40619 -0.39274 -0.39070 -0.38409 -0.38161 -0.38027 -0.37009 -0.36716 -0.36637 -0.36102 -0.35486 -0.35303 -0.34604 -0.34094 -0.33503 -0.33277 -0.32123 -0.31757 -0.31455 -0.30746 -0.30281 -0.29754 -0.29194 -0.28075 -0.26406 -0.25472 -0.22500 -0.22107 -0.21890 -0.20625 -0.18435 -0.16855 -0.06075 -0.04371 -0.03598 -0.00104 0.00110 0.04980 0.05237 0.05902 0.06776 0.07274 0.07483 0.08683 0.09389 0.10059 0.10621 0.11016 0.11213 0.11989 0.12038 0.12613 0.13372 0.13508 0.13909 0.14565 0.14853 0.15345 0.15713 0.15974 0.16270 0.16533 0.17093 0.17358 0.17581 0.18034 0.18646 0.19381 0.19972 0.20774 0.21210 0.21551 0.22298 0.23024 0.23431 0.24528 0.24698 0.25134 0.25602 0.26189 0.26966 0.27091 0.27288 0.27959 0.28123 0.28525 0.29056 0.29588 0.30604 0.30883 0.31302 0.31738 0.32047 0.32610 0.33429 0.34628 0.34897 0.35333 0.35581 0.36251 0.36536 0.36931 0.37327 0.38036 0.38498 0.38880 0.39447 0.40143 0.40500 0.40890 0.40967 0.41377 0.42485 0.42877 0.43211 0.43982 0.44576 0.45497 0.46025 0.46383 0.46762 0.47848 0.48548 0.49310 0.50267 0.51676 0.52542 0.53769 0.55272 0.55845 0.57197 0.57472 0.60200 0.62277 0.63461 0.63658 0.64194 0.66069 0.66372 0.67736 0.68893 0.69454 0.71407 0.71692 0.73283 0.74055 0.75733 0.77778 0.79555 0.80876 0.81951 0.83743 0.85811 0.86278 0.87758 0.89021 0.90437 0.91251 0.92648 0.93916 0.94476 0.95513 0.97314 0.98401 0.99103 1.00409 1.01229 1.01627 1.03175 1.04043 1.04421 1.05733 1.06645 1.06926 1.07425 1.08795 1.11350 1.12013 1.12934 1.13723 1.14389 1.14706 1.16066 1.16937 1.18446 1.19030 1.19930 1.24752 1.26729 1.28351 1.29281 1.31250 1.35591 1.39500 1.40077 1.41366 1.43554 1.47110 1.50659 1.52692 1.57680 1.71853 5.88960 5.92332 5.92566 8.82280 22.28337 22.38509 22.47608 22.48961 22.49727 22.55094 22.55903 22.59379 22.60225 22.61151 22.62824 22.63744 22.65331 22.67822 22.69560 22.71965 22.74565 22.79821 31.47382 31.57256 31.58324 41.55850 217.72417 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 43 44 45 46 47 Cl O N 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 H H H H -0.076869 -0.345176 -0.457886 -0.092675 -0.054022 -0.468127 -0.032975 -0.404140 -0.383890 -0.709325 0.362101 -0.395957 0.249755 0.274119 -0.337545 -0.638375 -0.029573 -0.348546 -0.783427 -0.396242 -0.305600 -0.289898 -0.090686 0.212438 0.222654 0.210067 0.218135 0.249662 0.242417 0.214344 0.370660 0.218872 0.208487 0.245426 0.232405 0.244304 0.228122 0.225052 0.223012 0.223622 0.258581 0.263347 0.248695 0.235374 0.228254 0.283041 0.247991 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 Cl O N N N C C C C C C C C C C C C C C C C C C -0.076869 -0.345176 -0.087226 -0.092675 -0.054022 -0.033036 0.177092 0.063657 0.072870 -0.036539 0.362101 0.080752 0.249755 0.274119 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