Gaussian 09 GINC-KIMIK2030 CBGUSER 000295313 EM64L-G09RevD.01 23-Apr-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 395.1535999999997 0 1 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22468.inp" -scrdir="/scratch/" chk=000295313.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 000295313 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 25 26 27 27 27 28 28 28 23 24 12 13 10 12 32 11 13 33 9 12 14 9 13 15 29 18 20 19 21 22 30 22 31 23 25 27 24 26 28 23 34 24 35 25 36 26 37 38 39 40 41 42 43 44 45 46 1.7275 1.7275 1.2133 1.2133 1.4321 1.4086 1.0244 1.4321 1.4086 1.0244 1.3991 1.5025 1.4013 1.3991 1.5025 1.4013 1.0919 1.4106 1.4059 1.4106 1.4059 1.398 1.0926 1.398 1.0926 1.4043 1.4036 1.4893 1.4043 1.4036 1.4893 1.3918 1.0886 1.3918 1.0886 1.3945 1.0965 1.3945 1.0965 1.0908 1.0912 1.0912 1.1017 1.1016 1.0973 1.1016 1.0973 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 13 9 9 12 9 9 13 7 7 8 5 5 18 6 6 19 3 3 5 4 4 6 7 7 22 8 8 22 23 23 25 24 24 26 10 10 23 11 11 24 10 10 25 11 11 26 14 14 15 1 1 16 2 2 17 16 16 20 17 17 21 16 16 16 41 41 42 17 17 17 44 44 45 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 32 32 13 33 33 12 14 14 13 15 15 8 29 29 18 20 20 19 21 21 5 7 7 6 8 8 22 30 30 22 31 31 25 27 27 26 28 28 23 34 34 24 35 35 25 36 36 26 37 37 15 38 38 16 18 18 17 19 19 20 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 125.9125 115.697 118.3781 125.9136 115.6962 118.3778 120.2864 120.6779 118.9961 120.2888 120.6774 118.9941 119.1009 120.4492 120.4499 117.2089 122.6458 120.1451 117.2081 122.6469 120.1448 123.5521 123.6732 112.774 123.552 123.6719 112.7753 119.6803 120.0196 120.2995 119.6807 120.0191 120.2997 117.5341 120.5938 121.8721 117.5341 120.5938 121.8721 118.3944 121.4924 120.1132 118.3947 121.4922 120.1131 119.8129 120.3496 119.8375 119.813 120.3499 119.837 120.1715 119.9142 119.9143 118.9027 118.3174 122.7799 118.9027 118.3174 122.7799 121.3335 119.5254 119.1411 121.3335 119.5253 119.1412 111.2153 111.2203 112.8847 106.6823 107.259 107.2643 111.2153 112.8846 111.2203 107.2591 106.6825 107.2643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 32 32 10 10 32 32 13 13 33 33 11 11 33 33 12 12 14 14 9 9 14 14 9 9 12 12 13 13 15 15 9 9 15 15 9 9 13 13 5 5 20 20 5 5 18 18 6 6 21 21 6 6 19 19 7 7 30 30 8 8 31 31 25 25 27 27 23 23 27 27 23 23 23 25 25 25 26 26 28 28 24 24 28 28 24 24 24 26 26 26 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 37 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 24 24 24 24 26 26 26 26 28 28 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 20 18 20 3 7 3 7 19 21 19 21 4 8 4 8 8 29 8 29 3 5 3 5 22 30 22 30 7 29 7 29 4 6 4 6 22 31 22 31 23 34 23 34 25 36 25 36 24 35 24 35 26 37 26 37 15 38 15 38 14 38 14 38 1 18 1 18 20 39 20 39 41 42 43 41 42 43 2 19 2 19 21 40 21 40 44 45 46 44 45 46 1 16 1 16 2 17 2 17 16 39 16 39 17 40 17 40 178.8805 -1.2881 0.1894 -179.9793 -0.5371 179.7747 178.1224 -1.5658 178.8781 -1.2912 0.1899 -179.9794 -0.5383 179.7716 178.1182 -1.5719 -178.1898 1.8109 -0.5021 179.4985 111.1579 -69.1544 -66.5684 113.1194 1.0012 -178.7358 178.7183 -1.0187 -178.1902 1.8091 -0.5029 179.4964 111.2015 -69.1088 -66.5244 113.1652 1.0017 -178.7351 178.7186 -1.0182 179.7918 -0.2114 -0.044 179.9528 -179.783 0.27 0.0436 -179.9034 179.7911 -0.2123 -0.044 179.9526 -179.7822 0.271 0.0436 -179.9031 -0.495 179.5049 179.2412 -0.7589 -0.4953 179.5048 179.2407 -0.7592 -179.9793 0.0154 0.0172 -179.9882 -0.0162 179.9812 179.9874 -0.0151 59.3744 -59.38 179.992 -120.6293 120.6162 -0.0117 -179.9792 0.0155 0.0171 -179.9882 -0.0163 179.9811 179.9874 -0.0152 59.3744 179.992 -59.3802 -120.6294 -0.0118 120.616 -179.9909 0.0145 0.0123 -179.9824 -179.9909 0.0144 0.0125 -179.9823 -0.0129 179.9897 179.9344 -0.063 -0.0128 179.9898 179.9342 -0.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 15862 LenP2D= 47598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.47D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00732 0.00901 0.00908 0.01167 0.01267 0.01275 0.01426 0.01435 0.01552 0.01554 0.01578 0.01626 0.01646 0.01759 0.01774 0.01824 0.01992 0.01995 0.02057 0.02057 0.02061 0.02062 0.02084 0.02087 0.02089 0.02091 0.02096 0.02101 0.02101 0.02110 0.02111 0.02115 0.02116 0.02117 0.02130 0.02132 0.02234 0.04659 0.07275 0.07276 0.07300 0.07301 0.14594 0.15640 0.15856 0.15977 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16016 0.16060 0.17814 0.21714 0.22009 0.22223 0.22373 0.23028 0.23313 0.23465 0.23488 0.23637 0.24182 0.24615 0.24890 0.24987 0.24998 0.25000 0.25000 0.25000 0.25000 0.25003 0.25188 0.26843 0.27863 0.32112 0.32771 0.32782 0.33404 0.33500 0.33503 0.33505 0.33529 0.33567 0.33945 0.33988 0.33997 0.34073 0.34515 0.34516 0.34665 0.34670 0.34678 0.34723 0.34929 0.34973 0.37238 0.40687 0.41010 0.41103 0.41455 0.41669 0.41759 0.41923 0.43313 0.43644 0.43733 0.44110 0.44221 0.44463 0.44779 0.45047 0.45342 0.45647 0.45689 0.45795 0.45895 0.46684 0.46806 0.49337 0.51854 0.86713 0.98416 RFO step: Lambda=-4.53235601D-08. 1 2 3 0.00153728 0.00000133 0.00000000 0.00000084 0.00000034 0.00000034 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 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 3.46030 3.46030 2.39784 2.39784 2.69119 2.64039 1.93237 2.69118 2.64038 1.93237 2.67984 2.85231 2.67917 2.67984 2.85231 2.67917 2.07541 2.68440 2.68259 2.68440 2.68259 2.66555 2.06848 2.66555 2.06848 2.67514 2.68233 2.86037 2.67514 2.68233 2.86037 2.65160 2.07067 2.65160 2.07067 2.66376 2.06090 2.66376 2.06090 2.06869 2.07110 2.07110 2.08921 2.08911 2.08357 2.08921 2.08357 2.08911 2.23926 2.01159 2.02967 2.23924 2.01160 2.02968 2.15067 2.08383 2.04821 2.15068 2.08382 2.04821 2.10315 2.09002 2.09002 2.04370 2.15655 2.08293 2.04371 2.15653 2.08293 2.15895 2.11792 2.00623 2.15894 2.11791 2.00624 2.09794 2.06490 2.12033 2.09794 2.06490 2.12033 2.01724 2.14148 2.12446 2.01724 2.14149 2.12446 2.08257 2.11055 2.09007 2.08256 2.11055 2.09007 2.08023 2.08755 2.11536 2.08023 2.08755 2.11536 2.09827 2.09246 2.09246 2.08138 2.04797 2.15383 2.08138 2.04797 2.15383 2.14956 2.06194 2.07168 2.14956 2.06194 2.07168 1.94334 1.94336 1.93328 1.86052 1.89025 1.89038 1.94334 1.93328 1.94336 1.89025 1.86052 1.89039 3.10290 -0.04418 0.04328 -3.10381 -0.06774 3.08792 2.99117 -0.13636 3.10285 -0.04423 0.04323 -3.10386 -0.06773 3.08788 2.99117 -0.13640 -3.13080 0.01080 -0.02325 3.11835 2.61942 -0.53587 -0.48877 2.63913 0.04678 -3.09994 -3.12688 0.00959 -3.13077 0.01081 -0.02325 3.11833 2.61935 -0.53590 -0.48882 2.63912 0.04678 -3.09993 -3.12690 0.00957 3.13488 -0.00714 -0.00146 3.13971 -3.13245 0.01843 0.00354 -3.12877 3.13488 -0.00715 -0.00146 3.13970 -3.13244 0.01844 0.00354 -3.12877 -0.02360 3.11799 3.12328 -0.01831 -0.02360 3.11799 3.12328 -0.01831 -3.14030 0.00238 -0.00021 -3.14072 -0.00016 3.13835 -3.14026 -0.00175 1.04082 -1.03297 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0.00004 0.00008 0.00007 0.00007 0.00006 0.00007 0.00005 0.00006 0.00006 0.00007 0.00005 0.00006 0.00006 0.00001 0.00001 -0.00004 0.00006 0.00001 0.00001 -0.00004 -0.00017 -0.00017 0.00006 0.00006 -0.00002 -0.00010 0.00000 -0.00001 -0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00006 0.00005 0.00006 -0.00008 0.00003 0.00009 -0.00004 -0.00005 0.00008 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00008 -0.00007 0.00015 -0.00005 -0.00007 0.00013 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00035 0.00040 0.00023 0.00028 -0.00021 -0.00033 -0.00009 -0.00021 0.00034 0.00038 0.00022 0.00026 -0.00029 -0.00025 -0.00017 -0.00013 -0.00005 -0.00006 -0.00003 -0.00003 0.00045 0.00056 0.00042 0.00053 0.00004 -0.00016 0.00007 -0.00013 -0.00005 -0.00004 -0.00001 0.00000 0.00056 0.00052 0.00052 0.00048 0.00003 -0.00016 0.00007 -0.00012 -0.00001 -0.00003 -0.00006 -0.00008 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00003 -0.00005 -0.00007 0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00018 0.00018 -0.00002 -0.00002 0.00018 0.00018 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00010 0.00002 -0.00004 0.00037 0.00038 0.00038 0.00031 0.00031 0.00031 0.00003 0.00004 -0.00003 -0.00002 -0.00004 -0.00010 0.00002 -0.00004 0.00038 0.00038 0.00038 0.00031 0.00031 0.00032 0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 0.00006 0.00002 0.00008 0.00000 0.00006 0.00002 0.00008 -0.00029 -0.00029 0.00009 0.00009 -0.00004 -0.00009 0.00000 -0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00007 -0.00004 0.00005 0.00007 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00009 -0.00003 -0.00006 0.00008 -0.00003 -0.00006 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00006 -0.00009 0.00015 -0.00003 -0.00010 0.00013 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00007 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00011 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00032 0.00040 0.00012 0.00020 -0.00007 -0.00012 0.00013 0.00008 0.00031 0.00038 0.00011 0.00018 -0.00015 -0.00005 0.00005 0.00016 0.00006 0.00005 -0.00007 -0.00008 0.00080 0.00084 0.00092 0.00097 0.00013 -0.00007 0.00001 -0.00019 0.00006 0.00007 -0.00005 -0.00005 0.00091 0.00080 0.00102 0.00092 0.00012 -0.00008 0.00001 -0.00019 -0.00001 -0.00002 -0.00008 -0.00010 -0.00006 -0.00003 0.00002 0.00005 -0.00001 -0.00003 -0.00008 -0.00010 -0.00006 -0.00003 0.00001 0.00005 -0.00007 -0.00006 0.00014 0.00015 -0.00006 -0.00006 0.00014 0.00014 0.00000 -0.00001 -0.00003 -0.00004 -0.00007 -0.00008 -0.00004 -0.00005 0.00042 0.00042 0.00041 0.00039 0.00038 0.00038 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00008 -0.00004 -0.00005 0.00042 0.00041 0.00042 0.00039 0.00038 0.00039 0.00008 0.00008 0.00009 0.00010 0.00007 0.00008 0.00009 0.00009 0.00006 0.00007 0.00003 0.00004 0.00006 0.00007 0.00003 0.00004 3.46001 3.46001 2.39792 2.39792 2.69114 2.64030 1.93237 2.69115 2.64030 1.93237 2.67986 2.85231 2.67917 2.67985 2.85230 2.67917 2.07542 2.68439 2.68258 2.68439 2.68259 2.66552 2.06847 2.66552 2.06847 2.67521 2.68229 2.86042 2.67521 2.68229 2.86042 2.65159 2.07068 2.65159 2.07068 2.66378 2.06090 2.66378 2.06089 2.06870 2.07110 2.07110 2.08921 2.08909 2.08357 2.08921 2.08357 2.08909 2.23925 2.01159 2.02969 2.23927 2.01159 2.02968 2.15077 2.08379 2.04815 2.15076 2.08380 2.04815 2.10317 2.09001 2.09000 2.04370 2.15655 2.08293 2.04369 2.15656 2.08292 2.15890 2.11782 2.00638 2.15891 2.11781 2.00638 2.09795 2.06486 2.12036 2.09795 2.06486 2.12036 2.01730 2.14141 2.12447 2.01730 2.14142 2.12447 2.08264 2.11048 2.09006 2.08264 2.11048 2.09006 2.08020 2.08756 2.11539 2.08020 2.08756 2.11538 2.09827 2.09246 2.09246 2.08142 2.04805 2.15372 2.08142 2.04805 2.15372 2.14957 2.06196 2.07165 2.14957 2.06196 2.07165 1.94330 1.94334 1.93327 1.86055 1.89028 1.89041 1.94330 1.93327 1.94334 1.89028 1.86056 1.89041 3.10322 -0.04379 0.04339 -3.10361 -0.06781 3.08780 2.99130 -0.13628 3.10316 -0.04385 0.04334 -3.10368 -0.06788 3.08783 2.99122 -0.13625 -3.13074 0.01086 -0.02332 3.11827 2.62022 -0.53502 -0.48784 2.64010 0.04691 -3.10001 -3.12687 0.00939 -3.13071 0.01088 -0.02330 3.11829 2.62026 -0.53510 -0.48780 2.64003 0.04690 -3.10001 -3.12689 0.00938 3.13487 -0.00716 -0.00154 3.13961 -3.13251 0.01839 0.00355 -3.12873 3.13486 -0.00717 -0.00155 3.13960 -3.13250 0.01841 0.00356 -3.12872 -0.02366 3.11793 3.12343 -0.01817 -0.02366 3.11793 3.12342 -0.01817 -3.14030 0.00237 -0.00025 -3.14076 -0.00023 3.13827 -3.14029 -0.00179 1.04124 -1.03255 -3.13735 -2.10199 2.10740 0.00261 -3.14029 0.00238 -0.00024 -3.14076 -0.00022 3.13827 -3.14029 -0.00180 1.04125 -3.13734 -1.03254 -2.10198 0.00262 2.10742 3.14113 -0.00152 -0.00002 3.14051 3.14113 -0.00152 -0.00003 3.14051 -0.00270 -3.14118 3.12943 -0.00906 -0.00271 -3.14119 3.12942 -0.00906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.006445 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.647896e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 25 26 27 27 27 28 28 28 23 24 12 13 10 12 32 11 13 33 9 12 14 9 13 15 29 18 20 19 21 22 30 22 31 23 25 27 24 26 28 23 34 24 35 25 36 26 37 38 39 40 41 42 43 44 45 46 1.8311 1.8311 1.2689 1.2689 1.4241 1.3972 1.0226 1.4241 1.3972 1.0226 1.4181 1.5094 1.4178 1.4181 1.5094 1.4178 1.0983 1.4205 1.4196 1.4205 1.4196 1.4105 1.0946 1.4105 1.0946 1.4156 1.4194 1.5136 1.4156 1.4194 1.5136 1.4032 1.0958 1.4032 1.0958 1.4096 1.0906 1.4096 1.0906 1.0947 1.096 1.096 1.1056 1.1055 1.1026 1.1056 1.1026 1.1055 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 13 9 9 12 9 9 13 7 7 8 5 5 18 6 6 19 3 3 5 4 4 6 7 7 22 8 8 22 23 23 25 24 24 26 10 10 23 11 11 24 10 10 25 11 11 26 14 14 15 1 1 16 2 2 17 16 16 20 17 17 21 16 16 16 41 41 42 17 17 17 44 44 45 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 32 32 13 33 33 12 14 14 13 15 15 8 29 29 18 20 20 19 21 21 5 7 7 6 8 8 22 30 30 22 31 31 25 27 27 26 28 28 23 34 34 24 35 35 25 36 36 26 37 37 15 38 38 16 18 18 17 19 19 20 39 39 21 40 40 41 42 43 42 43 43 44 45 46 45 46 46 128.3004 115.2559 116.2914 128.2991 115.2565 116.292 123.2245 119.3944 117.3538 123.2248 119.3943 117.3536 120.5016 119.7491 119.7493 117.0955 123.561 119.3428 117.0962 123.56 119.343 123.6989 121.3477 114.9484 123.6982 121.3475 114.9493 120.2029 118.3102 121.4862 120.203 118.3101 121.4862 115.5794 122.698 121.7226 115.5795 122.6981 121.7224 119.3223 120.9255 119.7522 119.3222 120.9255 119.7523 119.1886 119.6081 121.2012 119.1886 119.6081 121.2011 120.222 119.889 119.889 119.2541 117.3403 123.4056 119.2541 117.3403 123.4056 123.1609 118.1404 118.6984 123.1608 118.1405 118.6985 111.345 111.3464 110.769 106.6 108.3035 108.3111 111.3451 110.7688 111.3464 108.3036 106.6 108.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 32 32 10 10 32 32 13 13 33 33 11 11 33 33 12 12 14 14 9 9 14 14 9 9 12 12 13 13 15 15 9 9 15 15 9 9 13 13 5 5 20 20 5 5 18 18 6 6 21 21 6 6 19 19 7 7 30 30 8 8 31 31 25 25 27 27 23 23 27 27 23 23 23 25 25 25 26 26 28 28 24 24 28 28 24 24 24 26 26 26 10 10 34 34 11 11 35 35 10 10 36 36 11 11 37 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 24 24 24 24 26 26 26 26 28 28 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 20 18 20 3 7 3 7 19 21 19 21 4 8 4 8 8 29 8 29 3 5 3 5 22 30 22 30 7 29 7 29 4 6 4 6 22 31 22 31 23 34 23 34 25 36 25 36 24 35 24 35 26 37 26 37 15 38 15 38 14 38 14 38 1 18 1 18 20 39 20 39 41 42 43 41 42 43 2 19 2 19 21 40 21 40 44 45 46 44 45 46 1 16 1 16 2 17 2 17 16 39 16 39 17 40 17 177.7831 -2.5316 2.4795 -177.8352 -3.8811 176.9246 171.3813 -7.8131 177.7804 -2.5345 2.477 -177.8379 -3.8807 176.9224 171.3814 -7.8154 -179.3814 0.6191 -1.3323 178.6682 150.0819 -30.7029 -28.0044 151.2108 2.6802 -177.6133 -179.1572 0.5493 -179.38 0.6195 -1.3322 178.6673 150.0777 -30.7047 -28.0073 151.2103 2.6803 -177.6131 -179.1583 0.5483 179.6156 -0.4089 -0.0836 179.8919 -179.476 1.0558 0.2026 -179.2656 179.6152 -0.4094 -0.0839 179.8916 -179.4755 1.0564 0.203 -179.2651 -1.3519 178.6479 178.951 -1.0492 -1.3524 178.6478 178.9506 -1.0493 -179.9258 0.1365 -0.0123 -179.95 -0.0091 179.8142 -179.9235 -0.1002 59.6343 -59.1849 -179.7805 -120.4574 120.7233 0.1277 -179.9254 0.1366 -0.0121 -179.95 -0.0092 179.8141 -179.9235 -0.1002 59.635 -179.7799 -59.1844 -120.4569 0.1282 120.7238 179.9694 -0.0918 -0.0064 179.9324 179.9692 -0.0918 -0.0065 179.9325 -0.1584 -179.9808 179.3011 -0.5213 -0.1586 -179.9809 179.3008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.1535999999997 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.883188 0.000000 6.904531 9.927107 0.000000 9.928627 6.904567 6.829293 0.000000 5.106216 10.274448 2.312031 6.096790 0.000000 10.274940 5.106208 6.096018 2.312037 6.026702 0.000000 7.480137 9.020778 2.398184 4.638064 2.424960 4.395166 0.000000 9.021224 7.480144 4.637878 2.398169 4.395371 2.424982 2.412225 0.000000 7.844259 7.843733 3.414525 3.414795 3.100151 3.099838 1.399080 1.399080 0.000000 3.991641 11.165489 2.923009 7.383435 1.432110 7.247719 3.806415 5.791010 4.460621 0.000000 11.166177 3.991642 7.382588 2.923039 7.247767 1.432115 5.790817 3.806442 4.460353 8.385499 0.000000 6.444089 9.686523 1.213295 5.875323 1.408621 5.461872 1.502541 3.794559 2.517023 2.530147 6.775462 0.000000 9.687439 6.444098 5.875032 1.213297 5.462271 1.408626 3.794577 1.502539 2.517052 6.775870 2.530168 5.033829 0.000000 8.377679 9.774625 3.112214 5.055642 3.446189 5.032825 1.401294 2.794550 2.433436 4.764749 6.463686 2.502507 4.296713 0.000000 9.774590 8.378205 5.055664 3.111884 5.032778 3.446528 2.794542 1.401296 2.433432 6.463635 4.765071 4.296708 2.502481 2.423522 0.000000 2.702149 13.214108 5.234292 10.011386 4.254793 9.821293 6.606661 8.574742 7.225663 2.823527 10.828516 5.233218 9.454892 7.504654 9.287130 0.000000 13.215027 2.702148 10.010416 5.234361 9.821362 4.254802 8.574546 6.606698 7.225418 10.828533 2.823532 9.454445 5.233258 9.287185 7.504977 13.036992 0.000000 2.683718 11.868231 4.313900 7.794166 2.426559 7.952837 4.825433 6.540821 5.297007 1.410624 8.997479 3.763861 7.376268 5.764072 7.259421 2.454686 11.311977 0.000000 11.868501 2.683717 7.792953 4.313924 7.952566 2.426553 6.540471 4.825446 5.296557 8.997090 1.410625 7.375566 3.763868 7.259465 5.764532 11.311479 2.454685 9.700089 0.000000 4.506049 11.549248 2.812704 8.425259 2.489966 7.979702 4.496460 6.647217 5.274398 1.405946 9.112408 3.017183 7.683501 5.378584 7.279302 2.439406 11.522648 2.441004 9.550757 0.000000 11.550492 4.506048 8.424695 2.812780 7.980083 2.489986 6.647188 4.496513 5.274345 9.112804 1.405949 7.683364 3.017238 7.279367 5.378750 11.523113 2.439406 9.551602 2.441002 9.978685 0.000000 9.482380 9.482855 4.426853 4.426610 4.645113 4.645381 2.420360 2.420365 2.807464 6.026830 6.027098 3.789078 3.789062 1.398016 1.398014 8.808590 8.808876 6.920232 6.920629 6.730796 6.730942 0.000000 1.727533 12.854876 5.257938 9.125453 3.698350 9.207257 6.123054 7.898130 6.622189 2.407082 10.197274 4.931679 8.704428 7.043688 8.630907 1.404327 12.404197 1.391756 10.820875 2.778527 10.757230 8.250441 0.000000 12.855307 1.727532 9.124235 5.257984 9.207047 3.698350 7.897807 6.123075 6.621789 10.196947 2.407086 8.703754 4.931700 8.630953 7.044123 12.403760 1.404326 10.820980 1.391756 10.756407 2.778526 8.250823 11.896505 0.000000 3.992797 12.571360 4.150348 9.668266 3.752816 9.237208 5.881302 7.992958 6.613338 2.423014 10.303714 4.409776 8.969330 6.745961 8.654984 1.403624 12.599106 2.807694 10.695735 1.394546 11.138240 8.102737 2.400983 11.844609 0.000000 12.572674 3.992794 9.667595 4.150432 9.237551 3.752833 7.992896 5.881353 6.613251 10.304070 2.423019 8.969128 4.409831 8.655047 6.746158 12.599533 1.403623 10.696584 2.807691 11.138158 1.394546 8.102912 11.845438 2.400982 12.244974 0.000000 3.006090 14.402979 6.623699 11.430325 5.743537 11.226793 8.091994 10.051085 8.699196 4.312663 12.182375 6.702853 10.894991 8.973123 10.776134 1.489274 14.287318 3.809812 12.616880 3.811787 12.858742 10.286223 2.513748 13.659747 2.528960 13.885042 0.000000 14.403977 3.006088 11.429311 6.623775 11.226864 5.743546 10.050885 8.092033 8.698955 12.182392 4.312668 10.894527 6.702897 10.776189 8.973447 14.287316 1.489274 12.617408 3.809812 12.858246 3.811788 10.286514 13.660216 2.513747 13.884580 2.528961 15.487571 0.000000 7.399373 7.398394 3.581818 3.582300 3.035562 3.034986 2.167522 2.167530 1.091936 4.215017 4.214500 2.733732 2.733793 3.423810 3.423813 6.826141 6.825664 4.960122 4.959271 5.027593 5.027461 3.899400 6.220318 6.219560 6.282449 6.282255 8.259224 8.258756 0.000000 8.373991 10.728246 3.040416 6.130833 3.635089 6.093848 2.165475 3.887025 3.421069 4.765428 7.525962 2.701544 5.389269 1.092577 3.415129 7.336649 10.347695 5.810767 8.267006 5.212207 8.368269 2.165508 6.992459 9.648405 6.520830 9.741015 8.759534 11.835515 4.323160 0.000000 10.728203 8.374903 6.130861 3.039828 6.093799 3.635627 3.887019 2.165473 3.421066 7.525909 4.765959 5.389266 2.701495 3.415133 1.092580 10.347638 7.337190 8.266956 5.811548 8.368206 5.212451 2.165510 9.648354 6.993203 9.740952 6.521135 11.835458 8.760076 4.323164 4.319979 0.000000 5.069177 10.237671 3.200192 5.494225 1.024398 5.776837 2.524179 4.068279 2.926671 2.091074 6.965431 2.098874 5.032970 3.493849 4.727853 4.765723 9.517257 2.542985 7.818761 3.373561 7.540483 4.490293 3.929297 9.037791 4.513840 8.809477 6.225443 10.919007 2.883145 3.845286 5.724853 0.000000 10.237704 5.069142 5.493157 3.200193 5.776513 1.024395 4.067917 2.524208 2.926130 6.965011 2.091067 5.032296 2.098874 4.727925 3.494382 9.516760 4.765709 7.818626 2.542958 7.539725 3.373569 4.490735 9.037570 3.929272 8.808730 4.513838 10.918492 6.225426 2.882150 5.724930 3.846104 5.700917 0.000000 2.817546 11.781702 4.853949 7.250207 2.656660 7.695746 4.832378 6.253311 5.141944 2.186164 8.702338 4.064930 6.987706 5.739916 6.973278 3.432937 10.982179 1.088614 9.528509 3.436302 9.113073 6.747629 2.154607 10.615373 3.896150 10.256771 4.668282 12.279010 4.824115 5.903157 7.913507 2.327386 7.700200 0.000000 11.781537 2.817544 7.248738 4.853953 7.695197 2.656644 6.252833 4.832372 5.141343 8.701615 2.186164 6.986775 4.064919 6.973313 5.740471 10.981275 3.432936 9.528140 1.088615 9.111879 3.436302 6.748116 10.614866 2.154607 10.255539 3.896149 12.278053 4.668281 4.822996 7.913550 5.904098 7.700061 2.327348 9.475604 0.000000 5.602533 11.188415 2.097258 8.396859 2.744831 7.726956 4.208432 6.430261 5.080866 2.176433 8.895927 2.717736 7.536062 5.008124 6.989323 3.428073 11.350738 3.436880 9.239577 1.096496 9.878660 6.376038 3.875005 10.482543 2.160707 11.047150 4.688520 12.702187 4.929673 4.785029 8.080173 3.751850 7.168919 4.349272 8.699258 0.000000 11.190022 5.602533 8.396603 2.097362 7.727616 2.744868 6.430386 4.208509 5.081006 8.896652 2.176441 7.536185 2.717817 6.989404 5.008139 11.351596 3.428071 9.240759 3.436883 9.879025 1.096497 6.376066 10.483732 3.875005 11.047628 2.160704 12.703097 4.688517 4.929873 8.080250 4.784977 7.169933 3.751879 8.700770 4.349278 9.855164 0.000000 10.256510 10.257276 5.189766 5.189408 5.520761 5.521142 3.409706 3.409711 3.898289 6.852524 6.852920 4.661143 4.661119 2.159949 2.159949 9.576288 9.576724 7.736105 7.736718 7.506625 7.506820 1.090825 9.040535 9.041133 8.855668 8.855915 11.034751 11.035202 4.990225 2.493273 2.493278 5.377840 5.378466 7.563103 7.563865 7.118406 7.118401 0.000000 4.862228 12.993209 4.568389 10.504368 4.634577 9.901599 6.568979 8.731353 7.348091 3.407594 10.958794 5.068049 9.732032 7.378013 9.363349 2.161106 13.221907 3.898837 11.243325 2.148818 11.872340 8.757491 3.395263 12.386621 1.091170 12.956617 2.745895 14.489583 7.030189 7.076713 10.455628 5.476551 9.387412 4.987317 10.718547 2.471457 11.850650 9.474475 0.000000 12.994881 4.862225 10.503864 4.568486 9.902132 4.634598 8.731378 6.569040 7.348109 10.959385 3.407599 9.731984 5.068114 9.363418 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0.95086 0.77489 -0.02462 0.15641 0.20167 1.17435 0.81383 0.74662 0.66973 0.90327 0.85754 0.84297 0.14347 0.18484 -0.02845 1.17435 0.81383 0.74662 0.66973 0.90331 0.85753 0.84293 0.14349 0.18482 -0.02846 1.17437 0.81399 0.75259 0.55344 0.87710 0.81739 0.93017 0.16709 0.18725 0.15400 1.17437 0.81399 0.75259 0.55344 0.87711 0.81740 0.93015 0.16713 0.18724 0.15397 1.17415 0.81431 0.72236 0.71936 0.89405 0.91536 0.94286 0.16606 0.20091 0.26809 1.17415 0.81431 0.72236 0.71936 0.89405 0.91536 0.94286 0.16606 0.20091 0.26809 0.51537 0.20443 0.51447 0.22430 0.51447 0.22429 0.49319 0.18255 0.49320 0.18254 0.51474 0.23135 0.51474 0.23135 0.50282 0.18821 0.50282 0.18821 0.51679 0.24104 0.51750 0.23922 0.51750 0.23922 0.50776 0.24797 0.50776 0.24796 0.51386 0.25688 0.50776 0.24797 0.51386 0.25688 0.50776 0.24796 -0.0009 0.8242 -0.0004 0.8242 -170.6558 -167.0525 -184.9407 -0.0043 -4.6936 -0.0039 3.5605 7.1638 -10.7244 -0.0043 -4.6936 -0.0039 0.0647 161.7082 0.0202 -0.0021 -34.1984 0.0216 -0.0207 8.3906 -0.0169 57.4475 -24245.6987 -3820.9855 -1928.0174 -0.0857 -1353.6085 0.0621 0.3284 -479.4644 0.4742 -4813.6921 -4548.9717 -1091.0061 0.1134 -227.5097 0.0580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1535999999997 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.829466 0.000000 7.084073 10.225971 0.000000 10.225700 7.084026 7.260483 0.000000 5.189323 8.776644 2.351521 6.449383 0.000000 8.776446 5.189335 6.449454 2.351512 5.364381 0.000000 7.566024 8.824321 2.425075 4.852783 2.451449 4.342786 0.000000 8.824171 7.566069 4.852795 2.425076 4.342751 2.451461 2.462424 0.000000 7.578016 7.578135 3.673135 3.673125 2.949193 2.949226 1.418111 1.418111 0.000000 4.105020 9.288577 2.985436 7.772134 1.424114 6.514979 3.831797 5.736305 4.333232 0.000000 9.288339 4.105020 7.772219 2.985396 6.514980 1.424113 5.736339 3.831798 4.333260 7.540530 0.000000 6.539684 9.261279 1.268881 6.213157 1.397232 5.366667 1.509378 3.868241 2.575826 2.539070 6.673084 0.000000 9.261069 6.539683 6.213180 1.268881 5.366628 1.397231 3.868245 1.509380 2.575831 6.673040 2.539054 5.151532 0.000000 8.820469 9.898708 2.882357 5.090835 3.681056 5.122405 1.417753 2.833926 2.448403 4.982641 6.545143 2.500954 4.341965 0.000000 9.898589 8.820493 5.090841 2.882364 5.122377 3.681060 2.833923 1.417754 2.448402 6.545119 4.982634 4.341962 2.500953 2.445867 0.000000 2.808994 10.744041 5.375907 10.483759 4.301234 9.030536 6.694478 8.566476 7.165355 2.878775 9.852100 5.316737 9.379701 7.780345 9.422658 0.000000 10.743768 2.808994 10.483874 5.375828 9.030552 4.301230 8.566514 6.694468 7.165383 9.852120 2.878772 9.379763 5.316704 9.422680 7.780319 11.775885 0.000000 2.771625 9.010427 4.381733 8.119771 2.426688 6.775614 4.843856 6.373440 5.035163 1.420521 7.605494 3.768215 7.072041 6.083920 7.340486 2.481951 9.640448 0.000000 9.010299 2.771627 8.119947 4.381698 6.775717 2.426697 6.373539 4.843888 5.035248 7.605610 1.420521 7.072171 3.768213 7.340563 6.083935 9.640560 2.481952 7.564368 0.000000 4.633979 10.288731 2.911539 8.914384 2.505688 7.641544 4.562504 6.728212 5.323130 1.419566 8.708903 3.076493 7.785464 5.506619 7.388539 2.488098 11.039864 2.451403 8.712159 0.000000 10.288379 4.633979 8.914400 2.911458 7.641463 2.505675 6.728183 4.562464 5.323102 8.708812 1.419565 7.785439 3.076447 7.388506 5.506572 11.039740 2.488096 8.711946 2.451404 9.933021 0.000000 9.898531 9.898592 4.278541 4.278542 4.857853 4.857867 2.451883 2.451885 2.824016 6.230230 6.230234 3.809063 3.809063 1.410547 1.410547 9.076407 9.076399 7.218146 7.218185 6.865130 6.865088 0.000000 1.831110 9.776016 5.357376 9.491739 3.715292 8.061949 6.164487 7.764310 6.414119 2.437008 8.805047 4.966143 8.437621 7.363530 8.727306 1.415622 10.650540 1.403165 8.626975 2.803354 9.923561 8.553264 0.000000 9.775862 1.831110 9.491918 5.357319 8.062044 3.715296 7.764400 6.164507 6.414192 8.805158 2.437006 8.437747 4.966129 8.727374 7.363531 10.650649 1.415623 8.626964 1.403166 9.923777 2.803354 8.553292 9.596183 0.000000 4.102188 10.942532 4.272410 10.170563 3.770975 8.791073 5.956235 8.057114 6.642806 2.440058 9.757742 4.480765 9.036182 6.910506 8.772592 1.419429 11.908671 2.803127 9.631118 1.409602 10.992667 8.269928 2.398731 10.755332 0.000000 10.942172 4.102188 10.170606 4.272320 8.791012 3.770965 8.057100 5.956199 6.642790 9.757674 2.440057 9.036177 4.480720 8.772569 6.910459 11.908567 1.419429 9.630918 2.803129 10.992695 1.409601 8.269888 10.755127 2.398732 11.968071 0.000000 3.144856 11.727064 6.783009 11.943498 5.814793 10.431518 8.203422 10.066651 8.667563 4.392390 11.177319 6.809380 10.840677 9.269637 10.936039 1.513643 12.935499 3.874754 10.868556 3.873895 12.362465 10.578905 2.571025 11.792872 2.562283 13.156444 0.000000 11.726784 3.144857 11.943624 6.782921 10.431540 5.814789 10.066691 8.203409 8.667591 11.177348 4.392387 10.840745 6.809345 10.936060 9.269605 12.935509 1.513643 10.868449 3.874756 12.362602 3.873892 10.578892 11.792767 2.571026 13.156563 2.562281 14.015098 0.000000 6.779546 6.779705 3.990919 3.990909 2.685218 2.685267 2.182396 2.182398 1.098262 3.910426 3.910473 2.807190 2.807201 3.443824 3.443825 6.601434 6.601487 4.388383 4.388502 5.033315 5.033301 3.922278 5.744298 5.744404 6.244831 6.244834 8.070189 8.070244 0.000000 9.043495 10.846243 2.561329 6.167201 3.955647 6.185263 2.163349 3.928019 3.430249 5.078473 7.609058 2.657286 5.436234 1.094590 3.446739 7.715494 10.483276 6.300662 8.349498 5.345939 8.479069 2.191023 7.476315 9.744951 6.715220 9.859556 9.157830 11.995793 4.333980 0.000000 10.846102 9.043470 6.167208 2.561344 6.185232 3.955637 3.928017 2.163347 3.430247 7.609029 5.078447 5.436231 2.657280 3.446740 1.094590 10.483245 7.715439 8.349409 6.300642 8.479100 5.345884 2.191023 9.744869 7.476279 9.859576 6.715155 11.995761 9.157767 4.333980 4.367454 0.000000 5.116885 8.214435 3.223742 5.764966 1.022567 4.723817 2.532126 3.887859 2.578482 2.077595 5.810532 2.064850 4.733940 3.837844 4.820937 4.794418 8.281122 2.530767 6.141899 3.382007 6.861116 4.802841 3.929716 7.394797 4.517558 7.993436 6.282851 9.673291 2.137986 4.331867 5.821016 0.000000 8.214312 5.116919 5.765090 3.223741 4.723878 1.022567 3.887937 2.532158 2.578558 5.810599 2.077600 4.734032 2.064855 4.820999 3.837865 8.281181 4.794432 6.141864 2.530791 6.861267 3.382002 4.802879 7.394775 3.929739 7.993571 4.517562 9.673346 6.282868 2.138092 5.821084 4.331864 4.201825 0.000000 2.868524 8.396213 4.905451 7.474861 2.652649 6.178236 4.827053 5.975173 4.747349 2.195094 6.909453 4.047015 6.497518 6.116943 7.036211 3.461616 8.848108 1.095754 6.912807 3.452497 7.928279 7.098650 2.166919 7.920592 3.898636 8.804814 4.737812 10.053216 4.001590 6.496035 7.978165 2.308262 5.656708 0.000000 8.396210 2.868529 7.475105 4.905436 6.178429 2.652665 5.975328 4.827113 4.747483 6.909672 2.195095 6.497719 4.047030 7.036334 6.116982 8.848336 3.461618 6.912920 1.095754 7.928593 3.452498 7.098721 7.920722 2.166922 8.805122 3.898639 10.053441 4.737817 4.001772 7.978302 6.496031 5.656836 2.308295 6.372128 0.000000 5.724444 10.689211 2.202526 8.921846 2.756079 7.754195 4.286753 6.609716 5.254972 2.175847 8.916915 2.792201 7.795795 5.025535 7.102274 3.473730 11.380917 3.438994 8.990188 1.090582 10.151535 6.421412 3.893893 10.263302 2.183829 11.277628 4.745746 12.750338 5.160005 4.708674 8.195507 3.758113 6.959029 4.356002 8.201423 0.000000 10.688800 5.724444 8.921795 2.202428 7.754048 2.756059 6.609635 4.286682 5.254898 8.916752 2.175846 7.795707 2.792140 7.102193 5.025462 11.380713 3.473728 8.989909 3.438996 10.151456 1.090583 6.421334 10.263016 3.893893 11.277517 2.183828 12.750120 4.745742 5.159942 8.195425 4.708606 6.958815 3.758097 8.201054 4.356003 10.318052 0.000000 10.862384 10.862429 4.945893 4.945897 5.802139 5.802149 3.442733 3.442734 3.918721 7.132566 7.132565 4.674519 4.674518 2.174160 2.174160 9.934936 9.934917 8.170704 8.170731 7.661939 7.661894 1.094705 9.479422 9.479437 9.060221 9.060174 11.422043 11.422018 5.016983 2.527866 2.527867 5.807039 5.807069 8.091838 8.091894 7.127690 7.127614 0.000000 4.971150 11.793626 4.701498 11.059245 4.660475 9.683762 6.662308 8.866892 7.462250 3.427868 10.679826 5.157581 9.911260 7.493234 9.495652 2.164106 12.852236 3.899090 10.531040 2.161448 11.943119 8.884935 3.394460 11.664669 1.095978 12.930945 2.751017 14.101457 7.137801 7.168939 10.589617 5.488850 8.852228 4.994612 9.665028 2.501037 12.228100 9.604543 0.000000 11.793200 4.971150 11.059250 4.701398 9.683657 4.660463 8.866847 6.662255 7.462208 10.679706 3.427867 9.911218 5.157528 9.495598 7.493169 12.852069 2.164107 10.530785 3.899093 11.943094 2.161448 8.884871 11.664403 3.394461 12.930887 1.095978 14.101270 2.751013 7.137777 10.589564 7.168863 8.852050 5.488850 9.664669 4.994615 12.228162 2.501037 9.604473 13.908897 0.000000 3.054472 11.302660 7.414624 12.174759 6.296237 10.512333 8.694176 10.399808 9.016591 4.906344 11.140032 7.355664 11.054275 9.847667 11.367960 2.175220 12.695540 4.235417 10.699371 4.525755 12.335667 11.119217 2.902734 11.526700 3.296490 13.030581 1.105562 13.692694 8.315122 9.822889 12.410483 6.685266 9.737652 4.980045 9.860255 5.426007 12.808657 12.014109 3.524098 13.989353 0.000000 3.048287 12.337347 7.379066 12.347709 6.298919 10.956039 8.708234 10.543036 9.169097 4.906417 11.689117 7.349035 11.304102 9.746597 11.393724 2.175196 13.419578 4.233860 11.441737 4.526250 12.805406 11.035849 2.899876 12.343304 3.297971 13.593000 1.105508 14.481986 8.585543 9.627744 12.438100 6.677997 10.264403 4.977767 10.691650 5.423431 13.149363 11.861733 3.525730 14.494463 1.772782 0.000000 4.242928 12.464344 6.903802 12.589334 6.299270 11.082866 8.585788 10.593533 9.178726 4.888725 11.892146 7.126870 11.459344 9.559525 11.382043 2.165731 13.734121 4.647591 11.585459 4.065643 13.119113 10.915588 3.473282 12.551807 2.656831 13.953317 1.102580 14.841314 8.659308 9.337607 12.461360 6.898971 10.280721 5.605747 10.725626 4.745090 13.496341 11.703376 2.382639 14.919623 1.789858 1.789898 0.000000 11.302367 3.054486 12.174875 7.414551 10.512353 6.296237 10.399848 8.694170 9.016620 11.140052 4.906343 11.054338 7.355638 11.367984 9.847645 12.695528 2.175221 10.699260 4.235423 12.335784 4.525751 11.119211 11.526582 2.902741 13.030675 3.296486 13.692667 1.105562 8.315174 12.410517 9.822840 9.737603 6.685282 9.860034 4.980056 12.808850 5.426003 12.014093 13.989509 3.524090 13.309248 14.122597 14.556015 0.000000 12.463991 4.242929 12.589413 6.903699 11.082836 6.299258 10.593535 8.585753 9.178724 11.892114 4.888717 11.459367 7.126821 11.382029 9.559472 13.734057 2.165729 11.585289 4.647589 13.119186 4.065635 10.915547 12.551632 3.473281 13.953367 2.656824 14.841235 1.102580 8.659330 12.461353 9.337527 10.280614 6.898978 10.725342 5.605747 13.496500 4.745082 11.703323 14.919738 2.382631 14.555968 15.265031 15.687238 1.789858 0.000000 12.337151 3.048278 12.347901 7.378973 10.956119 6.298919 10.543114 8.708234 9.169155 11.689220 4.906415 11.304224 7.349000 11.393777 9.746574 13.419690 2.175196 11.441703 4.233859 12.805635 4.526249 11.035854 12.343286 2.899874 13.593224 3.297971 14.482099 1.105508 8.585633 12.438170 9.627676 10.264395 6.678023 10.691486 4.977768 13.149675 5.423430 11.861723 14.494765 3.525730 14.122735 15.012387 15.265231 1.772782 1.789898 0.000000 0.1570686 0.0651280 0.0490736 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 114166 LenC2= 16362 LenP2D= 48654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.97D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.04636723826 -2026.93578956278 0.110577675480 -2027.39555158688 -0.459762024099 -2027.39445583126 0.001095755617 -2027.57643937282 -0.181983541559 -2027.62014076903 -0.043701396207 -2027.62154620204 -0.001405433011 -2027.62204029692 -0.000494094881 -2027.62206380016 -0.000023503237 -2027.62223017967 -0.000166379515 -2027.62224180981 -0.000011630135 -2027.62223615158 0.000005658226 -2027.62224378834 -0.000007636754 -2027.62224399197 -0.000000203629 -2027.62224400090 -0.000000008933 -2027.62224400122 -0.000000000320 -2027.62224400132 -0.000000000106 -2027.62224400136 -0.000000000033 -2027.62224400 18 2.020998720377e+03 -9.776454037582e+03 3.222218384340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. -3.54381561e-04 3.24260788e-01 -1.68036061e-04 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016299073 -0.019142412 -0.039026060 0.016284617 -0.019145686 0.039031173 -0.018652130 0.006037298 0.072028490 0.018683985 0.006047575 -0.072018007 -0.003654670 -0.003620903 0.003496446 0.003656696 -0.003620964 -0.003497649 -0.010181747 -0.003558215 0.002934982 0.010187737 -0.003555763 -0.002930695 0.000001470 -0.006056438 0.000003605 0.013646381 0.007873836 -0.005770211 -0.013650854 0.007875225 0.005764518 0.014092338 -0.007587900 -0.072009580 -0.014122495 -0.007602495 0.071998959 -0.006248526 0.006123602 0.004515182 0.006247052 0.006125691 -0.004520755 -0.003908848 -0.001785052 0.004908038 0.003911550 -0.001785338 -0.004906413 0.003644294 0.003168117 0.002765312 -0.003642563 0.003168265 -0.002765417 0.005511518 0.007123580 0.017194726 -0.005508795 0.007127302 -0.017195657 -0.000000249 0.011572535 -0.000003533 0.011606837 0.012574335 0.022160911 -0.011599242 0.012576588 -0.022163990 -0.001946559 -0.001192655 0.000720137 0.001946153 -0.001192120 -0.000720005 -0.011435755 -0.007866440 0.001279171 0.011436126 -0.007865229 -0.001275891 0.000000456 -0.002916179 0.000000348 -0.001605760 0.000158999 0.000758231 0.001604016 0.000157132 -0.000758194 0.001682774 0.002103102 0.002660012 -0.001681994 0.002103858 -0.002658347 0.002317390 0.000860597 -0.003895247 -0.002318434 0.000860366 0.003893982 -0.000887025 -0.001627948 -0.005257142 0.000883783 -0.001627410 0.005257997 -0.000000151 0.002852442 -0.000000544 -0.001792224 -0.000901347 0.001914654 0.001792557 -0.000901219 -0.001914129 -0.000537454 -0.002903247 -0.001717682 -0.002588313 -0.000057664 -0.002267836 0.000891990 0.001492384 0.004349752 0.000536554 -0.002904542 0.001718087 -0.000890339 0.001492573 -0.004350136 0.002586926 -0.000058235 0.002268406 0.072028490 0.014921021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2027.65291744310 -2027.65295500261 -0.000037559515 -2027.65295423004 0.000000772577 -2027.65295519216 -0.000000962129 -2027.65295521979 -0.000000027622 -2027.65295523124 -0.000000011452 -2027.65295523148 -0.000000000237 -2027.65295523149 -0.000000000014 -2027.65295523 8 2.019563195212e+03 -9.789593221029e+03 3.229380619996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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 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-0.221720 -0.209012 -0.208989 -0.100252 -0.093367 -0.054928 -0.054772 -0.051999 -0.043919 -0.023490 -0.023403 -0.014424 0.002264 0.028043 0.038624 0.077295 0.083170 0.088171 0.089749 0.099846 0.099999 0.101932 0.102067 0.120315 0.122738 0.125457 0.133317 0.139035 0.142602 0.147518 0.147849 0.151992 0.153403 0.155214 0.156738 0.168528 0.169687 0.173272 0.173283 0.175073 0.183605 0.208995 0.213154 0.217361 0.224090 0.230383 0.232592 0.233345 0.237396 0.237994 0.242842 0.243095 0.247245 0.251083 0.258352 0.259677 0.269695 0.277550 0.282058 0.286441 0.291431 0.297774 0.302102 0.308966 0.310943 0.318434 0.321616 0.323386 0.328262 0.336583 0.339467 0.341770 0.345292 0.347167 0.353612 0.354894 0.355170 0.358692 0.361360 0.367975 0.371188 0.372127 0.375793 0.377835 0.379519 0.383775 0.387449 0.391408 0.397803 0.403872 0.407528 0.414605 0.417645 0.419974 0.422621 0.424237 0.429707 0.442228 0.448238 0.466430 0.467658 0.476917 0.477417 0.486246 0.492934 0.495476 0.503212 0.506084 0.507399 0.520064 0.527950 0.537905 0.539837 0.563056 0.574521 0.576348 0.591401 0.600411 0.610136 0.610954 0.621269 0.622671 0.634146 0.638290 0.655066 0.670069 0.682890 0.688955 0.689469 0.692303 0.699291 0.700471 0.707796 0.716367 0.727142 0.743671 0.752774 0.772283 0.806370 0.809922 0.818644 0.822592 0.855176 0.866235 0.866885 0.883025 0.888471 0.897601 0.908884 0.915337 0.921905 0.924053 0.941388 0.944171 0.952021 0.954792 0.970737 0.975732 1.002929 1.004486 1.008075 1.014092 1.041318 1.053251 1.060624 1.061159 1.070065 1.070919 1.111505 1.115537 1.124785 1.131614 1.132941 1.154346 1.158325 1.167681 1.168701 1.245534 1.265086 1.274619 1.281195 1.286817 1.306082 1.311053 1.312681 1.398692 1.410399 1.431163 1.447276 1.457706 1.701458 1.707294 5.872427 5.872432 5.907885 5.907944 5.924013 5.924042 8.824756 8.826889 22.245253 22.280419 22.309892 22.486637 22.499222 22.524901 22.525448 22.564817 22.565012 22.581146 22.589037 22.608254 22.608352 22.653044 22.654341 22.659481 22.682127 22.684067 22.685815 22.757713 22.771694 22.771873 31.485660 31.486517 41.544928 41.545421 217.729545 217.732041 137.016871 137.016871 29.117220 29.117220 22.044488 22.044497 15.955428 15.957477 15.955558 15.955564 15.956937 15.956964 15.953188 15.953251 15.953922 15.955654 15.955656 15.954331 15.954176 15.955416 15.953464 15.953592 15.954706 15.954741 15.954214 15.954214 15.955973 15.955976 21.398120 21.398119 20.479284 20.479284 20.497375 20.497375 20.497446 20.497446 2.433108 2.440435 2.110439 2.110833 1.801164 1.929737 1.665253 2.268238 2.269531 1.696152 1.617469 1.627401 1.634692 1.932084 1.931559 1.594805 1.629198 1.648647 1.669640 1.509281 1.498873 1.498093 1.618465 1.527164 1.478282 1.678898 1.522607 1.379657 1.407988 1.596486 1.333643 1.409017 1.391705 1.409867 1.469875 1.283901 1.392407 1.423158 1.371653 1.330049 1.617212 1.647474 1.051984 1.057027 1.992496 2.226918 1.065066 1.220822 1.228146 1.210556 1.529315 1.513882 1.609185 1.436273 1.305127 1.529290 1.529153 1.776669 1.819966 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2.718689 2.022265 1.804197 1.936281 1.806232 1.891944 2.056314 2.182471 2.591893 2.666626 2.601153 2.598856 2.272066 2.230919 2.435934 3.393717 3.209038 3.261967 2.398394 2.479895 2.249871 2.191194 2.328839 2.698747 2.710741 2.931126 3.089248 2.773462 2.610453 2.523893 2.480547 2.602306 2.530450 2.315550 2.548656 2.614412 2.595396 2.763219 2.782421 2.656386 2.874050 2.521479 2.770394 2.930380 3.075389 2.774802 2.758519 2.903072 2.836746 3.003391 2.923947 2.850993 2.937756 2.896128 2.914967 2.948988 2.797824 2.919396 2.953785 2.917019 2.970947 2.946727 2.530189 2.566222 3.072692 2.994043 2.961194 2.961704 2.867970 2.797987 2.758528 2.708618 2.894552 3.223712 3.225964 2.679666 2.770798 2.716374 2.664252 2.763490 2.957808 2.754597 2.965229 3.651493 3.404714 3.260980 3.581320 3.006973 5.064292 5.074119 16.518957 16.518956 16.577938 16.577785 16.514220 16.514202 34.872695 34.874226 57.410441 57.409339 57.410199 57.414488 57.405496 57.409787 57.409679 57.407773 57.407675 57.399156 57.403979 57.401114 57.400922 57.386653 57.386190 57.388152 57.397746 57.397875 57.397663 57.382477 57.383761 57.383770 80.071685 80.072037 105.844545 105.844258 561.949001 561.951752 2.019563195212D+03 PT6843.100S 2018-04-23T00:51:53.000+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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.007909 -0.007908 -0.198421 -0.198431 -0.480204 -0.480228 0.282252 0.282277 -0.561487 0.532975 0.532982 0.065687 0.065706 -0.385107 -0.385113 0.578028 0.578024 -0.473653 -0.473659 -0.347388 -0.347395 -0.206236 -0.308159 -0.308160 -0.427383 -0.427371 -0.817508 -0.817508 0.280201 0.261231 0.261244 0.324260 0.324264 0.253912 0.253911 0.308974 0.308968 0.242171 0.243280 0.243280 0.244271 0.244271 0.229257 0.244272 0.229256 0.244271 0.00000 -14.06377 -10.02700 -10.02699 -9.97452 -9.97452 -9.97414 -9.97414 -9.94920 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97467 1.01014 1.08803 0.92862 1.80299 1.78864 1.79591 0.22735 0.22854 0.22814 0.92563 0.74202 0.83304 0.96565 0.70682 0.84662 0.74383 1.22402 0.97467 1.01014 1.08803 0.92862 1.80299 1.78864 1.79590 0.22735 0.22854 0.22814 0.92563 0.74212 0.83295 0.96565 0.70697 0.84646 1.13252 0.85918 0.97269 0.86819 1.14305 1.19995 1.03346 0.32558 0.39722 0.32035 1.13252 0.85918 0.97269 0.86819 1.14305 1.19994 1.03348 0.32559 0.39725 0.32031 1.15914 0.83110 0.82215 0.75956 1.02942 1.01426 1.07641 0.27632 0.19219 0.31929 1.15914 0.83110 0.82215 0.75955 1.02944 1.01430 1.07636 0.27633 0.19227 0.31919 1.17435 0.81387 0.75259 0.46636 0.89120 0.92451 0.78997 -0.12442 -0.17660 0.20821 1.17435 0.81387 0.75259 0.46636 0.89120 0.92451 0.78997 -0.12442 -0.17658 0.20820 1.17435 0.81390 0.74377 0.60335 0.90987 0.93256 0.77822 0.07432 0.23497 0.25216 1.17438 0.81411 0.76496 0.30808 0.84099 0.85259 0.87983 -0.06678 -0.08672 -0.00891 1.17438 0.81411 0.76496 0.30808 0.84098 0.85255 0.87988 -0.06674 -0.08660 -0.00907 1.17450 0.81394 0.78553 0.28027 0.87995 0.82518 0.79027 0.08675 0.14815 0.12333 1.17450 0.81394 0.78553 0.28028 0.87994 0.82516 0.79029 0.08675 0.14818 0.12329 1.17441 0.81399 0.75712 0.57429 0.93947 0.91763 0.74349 0.15082 0.08498 0.19936 1.17441 0.81399 0.75712 0.57429 0.93947 0.91763 0.74350 0.15082 0.08496 0.19937 1.17439 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0.90862 0.93568 0.18535 0.19661 0.24459 0.51707 0.25763 0.50952 0.21117 0.50952 0.21117 0.49664 0.18285 0.49663 0.18285 0.51143 0.23872 0.51142 0.23871 0.50483 0.18339 0.50483 0.18339 0.51422 0.24385 0.51495 0.24747 0.51495 0.24747 0.50587 0.24870 0.50584 0.24826 0.51153 0.26331 0.50587 0.24870 0.51153 0.26331 0.50584 0.24826 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060648 -0.060648 -0.252188 -0.252191 -0.479845 -0.479842 0.279945 0.279943 -0.517459 0.527481 0.527474 0.092127 0.092129 -0.355574 -0.355571 0.535681 0.535684 -0.469971 -0.469972 -0.358454 -0.358449 -0.214792 -0.248509 -0.248508 -0.395989 -0.395998 -0.797088 -0.797088 0.225298 0.279310 0.279308 0.320518 0.320518 0.249859 0.249860 0.311782 0.311786 0.241928 0.237587 0.237587 0.245431 0.245898 0.225162 0.245431 0.225162 0.245897 0.00000 -2.20925055e-05 -7.80744158e-02 9.10132967e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.1984 0.0000 0.1984 -168.5353 -179.0519 -183.5614 0.0000 -5.1614 -0.0005 8.5142 -2.0024 -6.5118 0.0000 -5.1614 -0.0005 -0.0312 243.6516 -0.0035 0.0198 -54.8357 0.0055 -0.0185 29.1650 -0.0301 60.4204 -17523.6680 -6987.9887 -1050.4506 0.0462 -302.6061 0.1325 0.3832 402.8569 0.5654 -4523.0470 -3380.6596 -1514.0582 0.2136 95.9622 0.0532 0 -2027.6529552 7.015E-9 2.29E-5 6.3301179,-1.4887256,-4.8413923,0.000006,-3.8373708,-0.0003364 C01 [X(C22H18Cl2N2O2)] -0.0000221 -0.0780744 0.0000091 @ -0.000003852 0.000050248 0.000037765 0.000003867 0.000050177 -0.000037751 -0.000044757 0.000031066 0.000037191 0.000043769 0.000034597 -0.000036392 -0.000018861 0.000031314 0.000018717 0.000017341 0.000031748 -0.000016998 -0.000018336 0.000009182 -0.000003214 0.000019474 0.000009398 0.000003574 0.000000494 0.000001375 -0.000000146 0.000014431 0.000004231 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0.000000304 -0.000000744 0.000000016 0.000002201 -0.000000016 0.000001331 0.000004461 0.000001745 -0.000001323 0.000004403 -0.000001706 0.000003403 0.000002799 0.000006425 0.000005699 0.000001139 0.000005738 0.000001853 0.000001922 -0.000000432 -0.000003359 0.000002804 -0.000006497 -0.000001800 0.000001902 0.000000393 -0.000005687 0.000001109 -0.000005756 395.1535999999997 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295313 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1535999999997 0 1 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23223.inp" -scrdir="/scratch/" chk=000295313-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 000295313 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000125 0.000031 0.084095 0.025362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.124678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2512.9964634377 332 768 332 107 107 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 46 46 46 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 0 395.1535999999997 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.829467 0.000000 7.084073 10.225972 0.000000 10.225700 7.084027 7.260484 0.000000 5.189322 8.776645 2.351521 6.449383 0.000000 8.776446 5.189335 6.449455 2.351512 5.364382 0.000000 7.566023 8.824321 2.425076 4.852782 2.451449 4.342786 0.000000 8.824170 7.566069 4.852795 2.425076 4.342751 2.451462 2.462424 0.000000 7.578015 7.578136 3.673135 3.673126 2.949193 2.949227 1.418111 1.418111 0.000000 4.105020 9.288577 2.985436 7.772134 1.424114 6.514979 3.831796 5.736304 4.333231 0.000000 9.288339 4.105020 7.772219 2.985397 6.514980 1.424113 5.736339 3.831799 4.333260 7.540530 0.000000 6.539684 9.261279 1.268881 6.213157 1.397232 5.366668 1.509378 3.868241 2.575825 2.539069 6.673084 0.000000 9.261069 6.539684 6.213180 1.268882 5.366628 1.397231 3.868244 1.509380 2.575830 6.673039 2.539054 5.151532 0.000000 8.820469 9.898708 2.882357 5.090835 3.681056 5.122405 1.417754 2.833925 2.448403 4.982641 6.545143 2.500954 4.341965 0.000000 9.898589 8.820493 5.090841 2.882364 5.122377 3.681061 2.833923 1.417755 2.448403 6.545119 4.982634 4.341962 2.500953 2.445867 0.000000 2.808994 10.744041 5.375908 10.483760 4.301234 9.030537 6.694478 8.566476 7.165355 2.878776 9.852101 5.316737 9.379701 7.780346 9.422659 0.000000 10.743768 2.808994 10.483874 5.375828 9.030552 4.301230 8.566514 6.694467 7.165383 9.852120 2.878771 9.379762 5.316704 9.422679 7.780319 11.775886 0.000000 2.771626 9.010427 4.381733 8.119770 2.426687 6.775613 4.843855 6.373439 5.035162 1.420521 7.605494 3.768214 7.072040 6.083920 7.340485 2.481952 9.640448 0.000000 9.010299 2.771628 8.119946 4.381698 6.775716 2.426697 6.373538 4.843887 5.035247 7.605609 1.420521 7.072170 3.768212 7.340561 6.083934 9.640559 2.481952 7.564367 0.000000 4.633979 10.288731 2.911538 8.914384 2.505688 7.641545 4.562504 6.728211 5.323130 1.419566 8.708903 3.076492 7.785464 5.506618 7.388539 2.488099 11.039864 2.451403 8.712158 0.000000 10.288379 4.633979 8.914400 2.911458 7.641463 2.505674 6.728182 4.562464 5.323102 8.708812 1.419564 7.785438 3.076447 7.388506 5.506573 11.039740 2.488096 8.711945 2.451404 9.933021 0.000000 9.898530 9.898592 4.278541 4.278542 4.857853 4.857867 2.451883 2.451885 2.824016 6.230229 6.230234 3.809063 3.809063 1.410547 1.410547 9.076408 9.076399 7.218146 7.218184 6.865130 6.865088 0.000000 1.831110 9.776016 5.357376 9.491739 3.715291 8.061949 6.164487 7.764309 6.414118 2.437008 8.805048 4.966143 8.437620 7.363530 8.727306 1.415623 10.650540 1.403166 8.626975 2.803355 9.923561 8.553264 0.000000 9.775862 1.831111 9.491919 5.357319 8.062044 3.715296 7.764400 6.164507 6.414192 8.805158 2.437006 8.437747 4.966129 8.727374 7.363531 10.650649 1.415622 8.626963 1.403167 9.923777 2.803353 8.553292 9.596183 0.000000 4.102187 10.942533 4.272410 10.170564 3.770975 8.791073 5.956235 8.057114 6.642806 2.440059 9.757743 4.480766 9.036182 6.910506 8.772593 1.419430 11.908671 2.803127 9.631118 1.409602 10.992667 8.269928 2.398731 10.755332 0.000000 10.942172 4.102188 10.170606 4.272320 8.791012 3.770965 8.057099 5.956200 6.642790 9.757673 2.440057 9.036177 4.480720 8.772568 6.910459 11.908567 1.419429 9.630917 2.803129 10.992695 1.409601 8.269887 10.755126 2.398732 11.968071 0.000000 3.144856 11.727065 6.783009 11.943498 5.814793 10.431519 8.203422 10.066650 8.667563 4.392391 11.177320 6.809381 10.840677 9.269637 10.936039 1.513642 12.935500 3.874755 10.868556 3.873896 12.362465 10.578905 2.571025 11.792873 2.562284 13.156444 0.000000 11.726784 3.144857 11.943624 6.782921 10.431539 5.814788 10.066690 8.203409 8.667591 11.177347 4.392387 10.840744 6.809345 10.936060 9.269605 12.935509 1.513642 10.868448 3.874756 12.362602 3.873892 10.578892 11.792767 2.571025 13.156563 2.562281 14.015098 0.000000 6.779545 6.779706 3.990919 3.990909 2.685218 2.685268 2.182395 2.182398 1.098262 3.910425 3.910474 2.807190 2.807201 3.443823 3.443825 6.601434 6.601487 4.388382 4.388501 5.033315 5.033301 3.922278 5.744298 5.744404 6.244831 6.244834 8.070189 8.070244 0.000000 9.043495 10.846243 2.561329 6.167201 3.955647 6.185263 2.163349 3.928019 3.430249 5.078473 7.609058 2.657287 5.436234 1.094591 3.446739 7.715494 10.483275 6.300662 8.349497 5.345939 8.479069 2.191023 7.476315 9.744950 6.715220 9.859556 9.157830 11.995793 4.333980 0.000000 10.846101 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6.421334 10.263016 3.893892 11.277517 2.183828 12.750120 4.745742 5.159942 8.195425 4.708606 6.958815 3.758097 8.201054 4.356002 10.318052 0.000000 10.862384 10.862429 4.945893 4.945897 5.802140 5.802149 3.442733 3.442734 3.918721 7.132565 7.132565 4.674519 4.674517 2.174160 2.174159 9.934937 9.934917 8.170703 8.170731 7.661938 7.661893 1.094705 9.479422 9.479437 9.060221 9.060174 11.422043 11.422018 5.016983 2.527866 2.527866 5.807038 5.807068 8.091837 8.091894 7.127690 7.127614 0.000000 4.971149 11.793627 4.701499 11.059246 4.660476 9.683763 6.662309 8.866892 7.462250 3.427868 10.679827 5.157582 9.911260 7.493234 9.495652 2.164106 12.852236 3.899090 10.531040 2.161449 11.943119 8.884935 3.394459 11.664669 1.095978 12.930945 2.751017 14.101456 7.137801 7.168940 10.589617 5.488850 8.852229 4.994612 9.665029 2.501038 12.228100 9.604543 0.000000 11.793200 4.971150 11.059250 4.701398 9.683657 4.660463 8.866846 6.662255 7.462208 10.679706 3.427867 9.911217 5.157528 9.495598 7.493169 12.852069 2.164107 10.530785 3.899093 11.943094 2.161448 8.884871 11.664403 3.394461 12.930887 1.095979 14.101270 2.751014 7.137777 10.589564 7.168863 8.852050 5.488850 9.664669 4.994615 12.228161 2.501036 9.604472 13.908896 0.000000 3.054472 11.302660 7.414625 12.174759 6.296237 10.512333 8.694176 10.399807 9.016591 4.906345 11.140033 7.355664 11.054275 9.847667 11.367960 2.175219 12.695540 4.235417 10.699371 4.525755 12.335667 11.119217 2.902734 11.526700 3.296490 13.030581 1.105562 13.692694 8.315122 9.822889 12.410483 6.685266 9.737653 4.980045 9.860256 5.426007 12.808657 12.014109 3.524097 13.989353 0.000000 3.048287 12.337348 7.379066 12.347710 6.298919 10.956039 8.708234 10.543036 9.169097 4.906417 11.689117 7.349035 11.304102 9.746597 11.393724 2.175195 13.419578 4.233860 11.441736 4.526251 12.805406 11.035849 2.899876 12.343304 3.297971 13.593000 1.105507 14.481986 8.585543 9.627744 12.438100 6.677997 10.264404 4.977767 10.691651 5.423431 13.149364 11.861733 3.525729 14.494463 1.772781 0.000000 4.242929 12.464344 6.903802 12.589334 6.299270 11.082866 8.585788 10.593532 9.178726 4.888725 11.892146 7.126870 11.459344 9.559525 11.382043 2.165731 13.734121 4.647591 11.585459 4.065643 13.119113 10.915588 3.473283 12.551808 2.656830 13.953317 1.102581 14.841314 8.659308 9.337607 12.461360 6.898972 10.280722 5.605747 10.725627 4.745090 13.496341 11.703376 2.382639 14.919623 1.789858 1.789898 0.000000 11.302367 3.054487 12.174875 7.414552 10.512353 6.296237 10.399847 8.694170 9.016620 11.140052 4.906343 11.054338 7.355638 11.367983 9.847645 12.695528 2.175221 10.699260 4.235424 12.335784 4.525751 11.119211 11.526582 2.902741 13.030676 3.296486 13.692668 1.105563 8.315174 12.410516 9.822840 9.737603 6.685282 9.860034 4.980056 12.808850 5.426002 12.014092 13.989509 3.524090 13.309248 14.122597 14.556015 0.000000 12.463991 4.242929 12.589413 6.903699 11.082835 6.299257 10.593534 8.585752 9.178723 11.892113 4.888717 11.459366 7.126820 11.382028 9.559471 13.734057 2.165729 11.585288 4.647589 13.119186 4.065635 10.915547 12.551631 3.473281 13.953366 2.656823 14.841235 1.102580 8.659329 12.461352 9.337526 10.280613 6.898978 10.725342 5.605747 13.496499 4.745081 11.703322 14.919738 2.382631 14.555968 15.265030 15.687238 1.789857 0.000000 12.337151 3.048279 12.347901 7.378973 10.956119 6.298919 10.543114 8.708235 9.169155 11.689220 4.906415 11.304224 7.349000 11.393777 9.746574 13.419690 2.175196 11.441703 4.233860 12.805635 4.526249 11.035855 12.343286 2.899874 13.593224 3.297971 14.482100 1.105507 8.585634 12.438170 9.627676 10.264395 6.678023 10.691486 4.977768 13.149675 5.423429 11.861723 14.494766 3.525731 14.122736 15.012387 15.265232 1.772782 1.789898 0.000000 C22H18Cl2N2O2 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 0 395.1535999999997 AuxInfo=1/0/N:27,28,22,14,15,25,26,20,21,9,18,19,16,17,7,8,10,11,23,24,12,13,1,2,5,6,3,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:46ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5;s6;s3s5s7;s4s6s8;s7;s8;;;s10;s11;s10;s11;s14s15;s1s16s18;s2s17s19;s16s20;s17s21;s16;s17;s9;s14;s15;s5;s6;s18;s19;s20;s21;s22;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1570686 0.0651280 0.0490736 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= 22578 NPrTT= 114166 LenC2= 16362 LenP2D= 48654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.97D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2027.09888298150 -2026.81538888619 0.283494095309 -2027.40396588547 -0.588576999279 -2027.44522874259 -0.041262857119 -2027.63398876248 -0.188760019892 -2027.65093592737 -0.016947164882 -2027.65234994335 -0.001414015984 -2027.65270291734 -0.000352973990 -2027.65272407365 -0.000021156309 -2027.65290417641 -0.000180102763 -2027.65291839653 -0.000014220122 -2027.65291083426 0.000007562270 -2027.65292018433 -0.000009350066 -2027.65292046560 -0.000000281270 -2027.65292047344 -0.000000007841 -2027.65292047381 -0.000000000367 -2027.65292047382 -0.000000000015 -2027.65292047383 -0.000000000005 -2027.65292047 18 2.019563355014e+03 -9.789593370950e+03 3.229380632024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 580000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 8.82D+02 1.45D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.14D+02 3.20D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.87D-01 1.02D-01. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 6.68D-04 1.79D-03. 113 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.04D-07 2.26D-05. 21 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.63D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 4.15D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 689 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.144 -0.004 375.313 -46.663 -0.001 175.343 607.984 -0.012 705.936 -137.077 -0.003 344.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6348.600S 2018-04-23T01:18:30.000+02:00 -100.70902 -100.70902 -18.75600 -18.75600 -14.06377 -14.06377 -10.02701 -10.02699 -9.97452 -9.97452 -9.97414 -9.97414 -9.94921 -9.94913 -9.94858 -9.93504 -9.93504 -9.93471 -9.93466 -9.93376 -9.93154 -9.93154 -9.92106 -9.92105 -9.91428 -9.91427 -9.90149 -9.90149 -9.18804 -9.18804 -7.01366 -7.01366 -7.00019 -7.00019 -6.99977 -6.99977 -0.97012 -0.96992 -0.88409 -0.88375 -0.81848 -0.81672 -0.81061 -0.76631 -0.76508 -0.73208 -0.72543 -0.71003 -0.70694 -0.68045 -0.68040 -0.64668 -0.64489 -0.60234 -0.60192 -0.58204 -0.57882 -0.57332 -0.55617 -0.52609 -0.52518 -0.52518 -0.49770 -0.48517 -0.45794 -0.45784 -0.44302 -0.43831 -0.43141 -0.43075 -0.42408 -0.41441 -0.40571 -0.40365 -0.39893 -0.39534 -0.39100 -0.39091 -0.38557 -0.38457 -0.37513 -0.37069 -0.35820 -0.35458 -0.35443 -0.34545 -0.34134 -0.33851 -0.33716 -0.33504 -0.33418 -0.32217 -0.32210 -0.30735 -0.30420 -0.27523 -0.27515 -0.27458 -0.27371 -0.26051 -0.25635 -0.23256 -0.23249 -0.22526 -0.22172 -0.20901 -0.20899 -0.10025 -0.09337 -0.05493 -0.05477 -0.05200 -0.04392 -0.02349 -0.02340 -0.01443 0.00226 0.02804 0.03862 0.07730 0.08317 0.08817 0.08975 0.09985 0.10000 0.10193 0.10207 0.12032 0.12274 0.12545 0.13332 0.13903 0.14260 0.14752 0.14785 0.15199 0.15341 0.15521 0.15673 0.16853 0.16969 0.17327 0.17328 0.17507 0.18362 0.20899 0.21316 0.21736 0.22408 0.23038 0.23259 0.23334 0.23739 0.23799 0.24284 0.24309 0.24724 0.25108 0.25835 0.25967 0.26969 0.27755 0.28205 0.28643 0.29143 0.29776 0.30210 0.30896 0.31093 0.31845 0.32161 0.32339 0.32826 0.33658 0.33946 0.34178 0.34529 0.34717 0.35362 0.35489 0.35518 0.35870 0.36136 0.36799 0.37119 0.37213 0.37581 0.37785 0.37952 0.38378 0.38746 0.39141 0.39780 0.40388 0.40756 0.41460 0.41767 0.41999 0.42262 0.42422 0.42970 0.44223 0.44824 0.46643 0.46766 0.47690 0.47742 0.48624 0.49293 0.49548 0.50321 0.50608 0.50740 0.52008 0.52795 0.53790 0.53983 0.56306 0.57452 0.57636 0.59141 0.60041 0.61013 0.61095 0.62126 0.62266 0.63415 0.63830 0.65507 0.67007 0.68288 0.68896 0.68948 0.69230 0.69929 0.70046 0.70779 0.71636 0.72714 0.74368 0.75277 0.77229 0.80637 0.80991 0.81864 0.82260 0.85518 0.86622 0.86688 0.88302 0.88847 0.89760 0.90888 0.91533 0.92190 0.92405 0.94138 0.94417 0.95203 0.95479 0.97074 0.97573 1.00292 1.00448 1.00806 1.01407 1.04133 1.05325 1.06063 1.06116 1.07007 1.07093 1.11150 1.11554 1.12476 1.13161 1.13293 1.15435 1.15832 1.16767 1.16872 1.24554 1.26508 1.27461 1.28120 1.28682 1.30608 1.31106 1.31268 1.39870 1.41040 1.43116 1.44726 1.45771 1.70146 1.70729 5.87245 5.87246 5.90789 5.90795 5.92404 5.92407 8.82476 8.82689 22.24525 22.28042 22.30989 22.48664 22.49922 22.52490 22.52545 22.56482 22.56501 22.58114 22.58904 22.60825 22.60835 22.65304 22.65434 22.65948 22.68213 22.68407 22.68582 22.75771 22.77169 22.77187 31.48566 31.48652 41.54493 41.54542 217.72955 217.73205 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.060667 -0.060667 -0.252170 -0.252173 -0.479806 -0.479804 0.279923 0.279921 -0.517456 0.527425 0.527418 0.092085 0.092087 -0.355574 -0.355571 0.535637 0.535641 -0.469992 -0.469993 -0.358358 -0.358353 -0.214780 -0.248421 -0.248421 -0.395984 -0.395992 -0.797122 -0.797122 0.225292 0.279321 0.279320 0.320517 0.320517 0.249864 0.249865 0.311739 0.311744 0.241921 0.237578 0.237578 0.245438 0.245908 0.225170 0.245438 0.225170 0.245908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.060667 -0.060667 -0.252170 -0.252173 -0.159289 -0.159287 0.279923 0.279921 -0.292164 0.527425 0.527418 0.092085 0.092087 -0.076253 -0.076251 0.535637 0.535641 -0.220128 -0.220128 -0.046618 -0.046609 0.027141 -0.248421 -0.248421 -0.158406 -0.158414 -0.080605 -0.080606 0.00000 -2.04975369e-05 -7.79555496e-02 -4.57839804e-06 3.79143791e+02 -4.28690753e-03 3.75312854e+02 -4.66631750e+01 -7.17580030e-04 1.75342980e+02 -4.9792 -3.2909 -0.0003 0.0018 0.0025 5.8122 8.3996 14.6622 18.6697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5742 14.5803 18.6018 40.9889 41.6686 57.1576 71.9666 73.2581 114.6940 115.8356 123.4425 128.6850 147.8331 155.4014 174.8616 186.6889 196.0201 200.4226 214.3125 236.9582 251.9607 260.7106 286.2240 309.6532 339.2007 347.7190 358.2925 392.4528 396.5270 412.1766 440.3786 441.1538 443.0788 447.7477 481.4345 491.9682 543.5565 555.9893 579.5958 582.5711 636.2427 643.6761 655.3929 662.5586 680.1182 681.3660 700.9925 701.0817 715.4292 728.3842 737.7574 758.9437 777.0478 837.0232 844.1970 844.4939 858.8987 861.3952 862.3601 865.2094 870.2415 907.4649 922.8713 959.3808 982.1406 982.1531 987.8840 997.2829 997.5131 1010.3081 1026.8859 1026.9407 1046.8699 1046.8710 1075.2909 1091.1068 1117.8805 1155.4779 1155.6895 1180.9074 1212.8355 1216.2468 1221.1485 1256.3631 1257.2367 1269.4573 1288.7988 1290.7898 1311.2496 1349.8311 1354.8555 1386.7392 1398.9596 1399.3776 1404.3473 1404.3594 1413.1030 1459.6920 1462.0392 1462.2403 1465.5678 1472.7730 1490.9594 1492.9292 1503.3113 1507.0477 1574.9813 1578.4107 1587.0261 1591.0188 1610.6501 1611.1470 1622.3422 1622.8616 2984.8790 2984.9047 3063.6028 3063.6056 3095.5390 3095.5437 3105.6786 3137.1105 3137.1455 3139.9324 3139.9456 3145.9167 3162.8670 3174.5720 3201.4764 3201.4929 3527.9529 3528.2808 12.8409 5.7237 5.8987 7.9832 4.9260 6.7146 5.9912 9.5252 1.8241 1.3361 1.7501 2.2111 4.0365 4.8377 5.3154 5.8784 7.9722 6.8903 4.9465 5.8813 4.6687 4.2852 7.2962 5.8618 4.1050 4.2271 7.3837 7.5252 7.7363 3.4174 3.1292 3.7473 3.1640 3.7912 5.8687 6.0847 5.7217 6.6508 3.3265 3.5250 1.3834 2.9157 1.7124 6.3333 7.6256 5.3282 2.7756 2.8169 2.0059 6.0741 7.5606 4.9234 5.3855 1.5904 1.2725 1.2738 7.5976 1.6555 1.6605 4.0958 5.8150 1.8864 4.7066 1.4037 1.3236 1.3232 6.1076 1.4572 1.4654 1.3746 3.1319 3.0900 1.5130 1.5130 2.6276 2.2289 2.1164 1.2757 1.2775 1.0908 1.8416 1.7149 2.3245 2.3757 2.3324 4.7753 1.6135 1.6977 1.3368 4.1786 4.4264 9.5215 2.9402 2.8392 1.4683 1.5101 3.0604 1.5673 1.0503 1.0637 1.2597 1.5911 2.2525 2.7821 2.1415 2.4590 7.5001 6.3937 4.0143 4.5730 5.5741 5.4658 7.1164 7.4238 1.0370 1.0370 1.0973 1.0973 1.0997 1.0997 1.0901 1.0911 1.0911 1.0923 1.0923 1.0873 1.0923 1.0993 1.0946 1.0946 1.0762 1.0761 0.0004 0.0007 0.0012 0.0079 0.0050 0.0129 0.0183 0.0301 0.0141 0.0106 0.0157 0.0216 0.0520 0.0688 0.0958 0.1207 0.1805 0.1631 0.1339 0.1946 0.1746 0.1716 0.3522 0.3312 0.2783 0.3011 0.5585 0.6829 0.7167 0.3421 0.3575 0.4297 0.3660 0.4478 0.8014 0.8677 0.9960 1.2113 0.6584 0.7049 0.3299 0.7117 0.4334 1.6381 2.0782 1.4574 0.8036 0.8158 0.6049 1.8987 2.4246 1.6708 1.9159 0.6565 0.5343 0.5352 3.3023 0.7237 0.7276 1.8065 2.5946 0.9153 2.3618 0.7612 0.7522 0.7520 3.5118 0.8539 0.8591 0.8266 1.9458 1.9200 0.9770 0.9770 1.7901 1.5634 1.5583 1.0035 1.0053 0.8962 1.5961 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