Gaussian 09 GINC-KIMIK2077 CBGUSER 000213122 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 492.9147999999999 0 1 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25269.inp" -scrdir="/scratch/" chk=000213122.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213122 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 35 35 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 27 27 28 15 16 19 20 23 24 25 26 13 25 31 14 26 32 25 27 35 26 28 36 15 17 16 18 21 22 19 29 20 30 23 24 23 33 24 34 28 37 38 1.7208 1.7208 1.7116 1.7116 1.709 1.709 1.2168 1.2168 1.4216 1.4241 1.0243 1.4216 1.4241 1.0243 1.4148 1.4257 1.0153 1.4148 1.4257 1.0153 1.4175 1.4088 1.4175 1.4088 1.3949 1.3949 1.3927 1.1025 1.3927 1.1025 1.4025 1.4025 1.3962 1.0943 1.3962 1.0943 1.3495 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 14 14 26 25 25 27 26 26 28 9 9 15 10 10 16 1 1 13 2 2 14 13 13 19 14 14 20 3 3 17 4 4 18 15 15 23 16 16 24 5 5 19 6 6 20 7 7 9 8 8 10 11 11 28 12 12 27 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 28 28 28 25 31 31 26 32 32 27 35 35 28 36 36 15 17 17 16 18 18 13 21 21 14 22 22 19 29 29 20 30 30 17 23 23 18 24 24 23 33 33 24 34 34 19 21 21 20 22 22 9 11 11 10 12 12 28 37 37 27 38 38 124.2126 116.8007 118.9867 124.2147 116.7989 118.9864 118.9404 122.6817 118.3779 118.9402 122.6813 118.3785 119.0825 122.4813 118.4362 119.0799 122.4818 118.4383 120.681 117.7519 121.5671 120.6808 117.7538 121.5654 119.779 120.463 119.758 119.7782 120.4637 119.7581 119.3447 119.5317 121.1236 119.345 119.5319 121.1231 119.1666 120.4454 120.388 119.1674 120.4439 120.3887 120.2878 119.7847 119.9275 120.2871 119.7853 119.9276 124.3817 122.2079 113.4104 124.384 122.2053 113.4108 120.8358 114.7127 124.4514 120.8362 114.713 124.4508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 31 31 13 13 31 31 26 26 32 32 14 14 32 32 27 27 35 35 25 25 35 35 28 28 36 36 26 26 36 36 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 1 1 13 13 2 2 14 14 13 13 29 29 14 14 30 30 3 3 17 17 4 4 18 18 15 15 33 33 16 16 34 34 11 11 37 37 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 13 13 13 13 25 25 25 25 14 14 14 14 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 15 17 15 17 7 11 7 11 16 18 16 18 8 12 8 12 7 9 7 9 28 37 28 37 8 10 8 10 27 38 27 38 1 21 1 21 19 29 19 29 2 22 2 22 20 30 20 30 23 33 23 33 24 34 24 34 3 23 3 23 4 24 4 24 5 21 5 21 6 22 6 22 5 19 5 19 6 20 6 20 12 38 12 38 179.9848 -0.0159 -0.008 179.9913 0.0032 179.9995 179.9958 -0.0078 179.9811 -0.0197 -0.0137 179.9855 0.0124 179.9951 -179.9929 -0.0102 -0.0023 -179.9988 179.9902 -0.0063 179.996 -0.0051 0.0032 -179.998 -0.0086 -179.9918 179.9866 0.0035 179.997 -0.0037 0.0015 -179.9992 -0.004 179.9972 179.9967 -0.0021 -179.9959 0.0064 0.0034 -179.9943 -0.0042 179.9971 179.9965 -0.0021 -179.9961 0.0067 0.0031 -179.9941 -179.9992 -0.0012 -0.0004 179.9976 -179.9989 -0.0008 -0.0002 179.9979 -179.9998 -0.0022 -0.0021 179.9955 -179.9998 -0.0019 -0.0025 179.9954 -0.0005 179.9972 -179.998 -0.0003 -0.0003 179.9974 -179.9982 -0.0005 179.9994 0.0016 0.0013 -179.9964 179.9992 0.0015 0.0011 -179.9966 179.9978 -0.0015 -0.001 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 110358 LenC2= 13116 LenP2D= 38994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.18D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01352 0.01352 0.01373 0.01373 0.01389 0.01389 0.01407 0.01407 0.01425 0.01425 0.01433 0.01495 0.01496 0.01765 0.01765 0.01937 0.01937 0.02008 0.02008 0.02068 0.02068 0.02091 0.02091 0.02103 0.02103 0.02120 0.02120 0.02125 0.02127 0.02138 0.02138 0.02148 0.02148 0.02752 0.05189 0.13109 0.15924 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16030 0.17001 0.21548 0.22000 0.22000 0.22000 0.22044 0.22747 0.23000 0.23613 0.23981 0.24454 0.24586 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25051 0.25260 0.26213 0.27569 0.29829 0.33411 0.33442 0.33496 0.33799 0.33906 0.34318 0.34335 0.34530 0.34640 0.34823 0.36707 0.40725 0.41366 0.41611 0.41615 0.41717 0.41743 0.41847 0.42227 0.42315 0.43248 0.43356 0.43654 0.43736 0.44144 0.44178 0.45081 0.45092 0.45096 0.45809 0.46064 0.46505 0.46686 0.48187 0.54649 0.55544 0.91322 0.96803 RFO step: Lambda=-1.36306918D-07. 1 2 0.00025833 0.00000003 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.46337 3.46337 3.41628 3.41628 3.41488 3.41488 2.39253 2.39254 2.66258 2.65840 1.93706 2.66258 2.65840 1.93706 2.64904 2.66724 1.93132 2.64905 2.66724 1.93132 2.68997 2.68521 2.68997 2.68521 2.64739 2.64739 2.65664 2.06297 2.65664 2.06297 2.66648 2.66648 2.66553 2.06441 2.66553 2.06441 2.57298 2.06819 2.06819 2.21352 1.99544 2.07423 2.21352 1.99543 2.07423 2.11074 2.10541 2.06704 2.11075 2.10541 2.06703 2.07709 2.15776 2.04834 2.07709 2.15776 2.04834 2.07744 2.06539 2.14036 2.07744 2.06539 2.14036 2.09906 2.07100 2.11313 2.09906 2.07100 2.11313 2.05836 2.10853 2.11629 2.05836 2.10853 2.11629 2.07824 2.10546 2.09949 2.07824 2.10546 2.09949 2.12977 2.06933 2.08409 2.12976 2.06933 2.08409 2.17776 2.13523 1.97019 2.17776 2.13523 1.97019 2.15344 1.96916 2.16058 2.15344 1.96916 2.16058 3.14158 -0.00001 0.00000 3.14159 0.00003 3.14154 -3.14157 -0.00006 3.14158 -0.00002 -0.00002 3.14157 0.00007 3.14153 -3.14152 -0.00006 -0.00004 -3.14156 3.14153 0.00002 3.14159 -0.00001 0.00002 -3.14158 -0.00005 -3.14152 3.14153 0.00007 3.14159 -0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00010 0.00010 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00008 0.00008 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 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-0.00005 -0.00005 -0.00010 0.00007 0.00000 -0.00010 0.00007 0.00000 0.00006 0.00001 0.00001 0.00006 0.00001 0.00001 -0.00014 -0.00003 -0.00014 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00005 0.00000 0.00017 0.00017 0.00007 0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00011 0.00011 -0.00001 -0.00011 0.00012 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00011 0.00001 -0.00012 0.00011 0.00001 -0.00012 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00015 -0.00009 -0.00006 0.00015 -0.00009 -0.00006 0.00007 0.00008 -0.00014 0.00007 0.00008 -0.00014 0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00006 -0.00005 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00012 -0.00011 0.00011 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00010 -0.00011 0.00012 -0.00009 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 3.46374 3.46374 3.41621 3.41621 3.41470 3.41470 2.39248 2.39248 2.66248 2.65847 1.93705 2.66249 2.65847 1.93705 2.64911 2.66725 1.93133 2.64911 2.66725 1.93133 2.68983 2.68518 2.68983 2.68518 2.64739 2.64739 2.65669 2.06297 2.65669 2.06297 2.66665 2.66665 2.66560 2.06442 2.66560 2.06442 2.57299 2.06820 2.06820 2.21356 1.99541 2.07421 2.21356 1.99541 2.07421 2.11075 2.10543 2.06700 2.11075 2.10543 2.06700 2.07698 2.15787 2.04833 2.07698 2.15787 2.04833 2.07740 2.06546 2.14032 2.07740 2.06546 2.14032 2.09916 2.07101 2.11301 2.09916 2.07101 2.11301 2.05838 2.10858 2.11622 2.05838 2.10858 2.11622 2.07839 2.10537 2.09943 2.07839 2.10537 2.09943 2.12983 2.06941 2.08394 2.12983 2.06941 2.08394 2.17776 2.13527 1.97015 2.17776 2.13527 1.97015 2.15350 1.96910 2.16058 2.15350 1.96910 2.16058 3.14158 -0.00001 0.00001 -3.14159 -0.00007 -3.14152 3.14151 0.00005 3.14158 -0.00001 -0.00001 3.14158 0.00005 3.14155 -3.14154 -0.00004 0.00006 3.14152 -3.14153 -0.00007 -3.14158 0.00001 0.00000 -3.14159 -0.00004 -3.14154 3.14155 0.00004 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.000871 0.000258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 27 27 28 15 16 19 20 23 24 25 26 13 25 31 14 26 32 25 27 35 26 28 36 15 17 16 18 21 22 19 29 20 30 23 24 23 33 24 34 28 37 38 1.8327 1.8327 1.8078 1.8078 1.8071 1.8071 1.2661 1.2661 1.409 1.4068 1.025 1.409 1.4068 1.025 1.4018 1.4114 1.022 1.4018 1.4114 1.022 1.4235 1.421 1.4235 1.421 1.4009 1.4009 1.4058 1.0917 1.4058 1.0917 1.411 1.411 1.4105 1.0924 1.4105 1.0924 1.3616 1.0944 1.0944 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 25 14 14 26 25 25 27 26 26 28 9 9 15 10 10 16 1 1 13 2 2 14 13 13 19 14 14 20 3 3 17 4 4 18 15 15 23 16 16 24 5 5 19 6 6 20 7 7 9 8 8 10 11 11 28 12 12 27 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 28 28 28 25 31 31 26 32 32 27 35 35 28 36 36 15 17 17 16 18 18 13 21 21 14 22 22 19 29 29 20 30 30 17 23 23 18 24 24 23 33 33 24 34 34 19 21 21 20 22 22 9 11 11 10 12 12 28 37 37 27 38 38 126.8255 114.33 118.8445 126.8255 114.33 118.8445 120.9368 120.6308 118.4324 120.9368 120.6308 118.4323 119.0085 123.6303 117.3612 119.0085 123.6303 117.3612 119.0283 118.338 122.6337 119.0283 118.338 122.6337 120.267 118.6597 121.0733 120.267 118.6597 121.0733 117.9356 120.81 121.2544 117.9356 120.8101 121.2544 119.0743 120.6339 120.2918 119.0743 120.6339 120.2918 122.0266 118.564 119.4094 122.0265 118.564 119.4094 124.7765 122.3399 112.8836 124.7763 122.3399 112.8838 123.3833 112.8243 123.7924 123.3832 112.8244 123.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 31 31 13 13 31 31 26 26 32 32 14 14 32 32 27 27 35 35 25 25 35 35 28 28 36 36 26 26 36 36 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 1 1 13 13 2 2 14 14 13 13 29 29 14 14 30 30 3 3 17 17 4 4 18 18 15 15 33 33 16 16 34 34 11 11 37 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 13 13 13 13 25 25 25 25 14 14 14 14 26 26 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 15 17 15 17 7 11 7 11 16 18 16 18 8 12 8 12 7 9 7 9 28 37 28 37 8 10 8 10 27 38 27 38 1 21 1 21 19 29 19 29 2 22 2 22 20 30 20 30 23 33 23 33 24 34 24 34 3 23 3 23 4 24 4 24 5 21 5 21 6 22 6 22 5 19 5 19 6 20 6 20 12 38 12 179.9995 -0.0008 -0.0001 -180.0003 0.0016 -180.0029 180.0011 -0.0034 179.999 -0.0013 -0.0009 179.9988 0.0042 179.9966 -179.9959 -0.0035 -0.0023 180.002 -180.0034 0.001 -180.0001 -0.0003 0.0009 -179.9993 -0.0031 -179.9958 179.9964 0.0037 179.9999 -0.0004 0.0004 -179.9999 -0.0002 179.9997 180.0 0.0 -179.9998 0.0005 0.0 -179.9997 -0.0002 179.9997 180.0001 0.0 180.0002 0.0004 -0.0001 -179.9999 -180.0 0.0 0.0 180.0001 -180.0 0.0 0.0 180.0 -180.0001 0.0001 -0.0004 179.9998 -180.0 0.0001 -0.0003 179.9999 0.0 180.0001 -180.0001 -0.0001 0.0001 180.0001 -180.0001 -0.0001 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 -180.0003 0.0 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 492.9147999999999 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.646984 0.000000 6.207700 13.837418 0.000000 13.837736 6.207686 16.546534 0.000000 5.352415 16.178692 3.108136 18.014379 0.000000 16.178933 5.352431 18.014260 3.108132 19.863651 0.000000 5.284329 9.423816 4.841264 11.707696 6.770901 13.230661 0.000000 9.423917 5.284265 11.707528 4.841438 13.230577 6.771032 6.872113 0.000000 2.995982 10.945327 5.164403 12.078146 5.947280 14.055969 2.337937 7.335112 0.000000 10.945486 2.995879 12.078028 5.164418 14.055928 5.947265 7.335189 2.337946 8.444813 0.000000 5.003085 8.662376 6.871747 9.829636 8.206664 11.699636 2.305993 5.024267 2.372956 6.080679 0.000000 8.662533 5.002933 9.829497 6.871853 11.699580 8.206698 5.024318 2.305980 6.080671 2.372969 3.727766 0.000000 2.731288 12.115544 3.995235 13.493028 4.526460 15.424728 2.915593 8.731532 1.421551 9.734721 3.725520 7.361835 0.000000 12.115726 2.731238 13.492917 3.995232 15.424704 4.526442 8.731617 2.915662 9.734736 1.421555 7.361862 3.725551 11.056972 0.000000 1.720842 13.380708 4.487342 14.340385 3.981547 16.441335 4.322606 9.685761 2.447246 10.888307 4.809057 8.526887 1.417499 12.165773 0.000000 13.380829 1.720809 14.340180 4.487360 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74381 1.22405 0.97447 1.00954 1.08719 0.93049 1.80178 1.78446 1.80279 0.22687 0.22815 0.22748 0.91651 0.69808 0.92247 0.90942 0.54765 0.96292 0.74381 1.22405 0.97447 1.00954 1.08719 0.93048 1.80178 1.78446 1.80279 0.22687 0.22815 0.22748 0.91650 0.69809 0.92247 0.90939 0.54765 0.96291 0.74382 1.22404 0.97454 1.00946 1.09163 0.91709 1.80240 1.78430 1.80221 0.22672 0.22824 0.22747 0.92647 0.69556 0.91557 0.89040 0.53928 0.95269 0.74382 1.22404 0.97454 1.00946 1.09163 0.91709 1.80240 1.78430 1.80221 0.22672 0.22824 0.22747 0.92646 0.69557 0.91557 0.89038 0.53929 0.95269 0.74382 1.22404 0.97446 1.00962 1.09085 0.91724 1.78357 1.80305 1.80235 0.22827 0.22668 0.22746 0.68678 0.93447 0.91743 0.52007 0.90854 0.95389 0.74382 1.22404 0.97446 1.00962 1.09085 0.91724 1.78357 1.80305 1.80235 0.22827 0.22668 0.22746 0.68677 0.93447 0.91743 0.52007 0.90855 0.95389 1.13241 0.85929 0.96780 0.83854 1.29835 1.05570 1.07358 0.43716 0.20229 0.39443 1.13241 0.85929 0.96780 0.83854 1.29835 1.05570 1.07358 0.43716 0.20229 0.39442 1.15909 0.83121 0.81507 0.75494 0.94881 0.98246 1.19509 0.16209 0.16984 0.49951 1.15909 0.83121 0.81507 0.75493 0.94882 0.98247 1.19509 0.16209 0.16984 0.49951 1.15910 0.83122 0.82126 0.72771 0.95442 0.97615 1.19594 0.13942 0.15451 0.49071 1.15910 0.83122 0.82126 0.72772 0.95441 0.97615 1.19594 0.13943 0.15451 0.49071 1.17434 0.81405 0.76391 0.25194 0.81822 0.93932 0.83150 -0.12414 -0.36164 0.18833 1.17434 0.81405 0.76391 0.25192 0.81822 0.93933 0.83150 -0.12414 -0.36166 0.18832 1.17427 0.81391 0.73656 0.71036 0.94659 0.78805 0.88869 0.22700 -0.06658 0.27327 1.17427 0.81391 0.73656 0.71035 0.94659 0.78807 0.88870 0.22702 -0.06658 0.27327 1.17429 0.81401 0.74794 0.54219 0.93058 0.93005 0.78694 -0.02867 0.11809 0.21562 1.17429 0.81401 0.74794 0.54218 0.93058 0.93005 0.78694 -0.02866 0.11811 0.21562 1.17430 0.81387 0.74183 0.65658 0.95158 0.81285 0.85279 -0.01703 -0.08721 0.25055 1.17430 0.81387 0.74183 0.65658 0.95158 0.81286 0.85278 -0.01703 -0.08722 0.25055 1.17432 0.81404 0.74996 0.49687 0.91837 0.92562 0.79333 0.04089 0.07565 0.20957 1.17432 0.81404 0.74996 0.49687 0.91836 0.92563 0.79333 0.04088 0.07565 0.20956 1.17428 0.81394 0.74339 0.62734 0.80962 0.94445 0.87032 -0.07266 0.00891 0.24840 1.17428 0.81394 0.74339 0.62734 0.80962 0.94446 0.87032 -0.07266 0.00890 0.24840 1.17441 0.81439 0.79073 0.10925 0.85358 0.86557 0.80000 0.07905 0.05240 0.14457 1.17441 0.81439 0.79073 0.10925 0.85358 0.86558 0.79999 0.07906 0.05240 0.14457 1.17430 0.81431 0.74916 0.44264 0.85599 0.91675 0.84011 -0.01193 0.11371 0.24205 1.17430 0.81431 0.74916 0.44264 0.85599 0.91675 0.84010 -0.01193 0.11371 0.24204 0.49254 0.17190 0.49255 0.17189 0.48944 0.21062 0.48945 0.21062 0.50726 0.21628 0.50726 0.21629 0.49740 0.19910 0.49741 0.19910 0.50418 0.22388 0.50418 0.22389 0.0009 0.0001 -0.0012 0.0016 -246.5842 -197.5517 -206.8385 34.5100 -0.0002 -0.0001 -29.5927 19.4398 10.1530 34.5100 -0.0002 -0.0001 0.1125 -0.0171 -0.2028 0.0323 -0.0124 -0.1542 0.0228 -0.0065 -0.0697 0.0084 -55413.4708 -3503.4694 -215.8082 1827.6063 -0.0496 255.7804 0.0129 -0.0448 0.0142 -9322.0903 -8900.3471 -645.3057 0.0139 -0.0120 47.8328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.9147999999999 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.384114 0.000000 6.424478 13.840561 0.000000 13.840551 6.424478 16.927354 0.000000 5.540507 16.231737 3.295372 18.357757 0.000000 16.231730 5.540506 18.357761 3.295372 20.228649 0.000000 5.362964 9.227797 4.992247 11.945353 7.007291 13.410569 0.000000 9.227793 5.362965 11.945355 4.992243 13.410569 7.007288 6.978014 0.000000 3.018858 10.762009 5.253207 12.289771 6.068120 14.252862 2.369322 7.355249 0.000000 10.762006 3.018858 12.289776 5.253206 14.252864 6.068119 7.355250 2.369322 8.410356 0.000000 4.897114 8.521249 6.993300 10.069137 8.333850 11.923598 2.338131 5.089756 2.340458 6.075808 0.000000 8.521240 4.897122 10.069136 6.993302 11.923595 8.333854 5.089751 2.338133 6.075802 2.340464 3.748631 0.000000 2.813725 11.949077 4.097809 13.696924 4.661051 15.620624 2.974714 8.753719 1.408979 9.721729 3.697689 7.381282 0.000000 11.949072 2.813725 13.696928 4.097809 15.620625 4.661051 8.753719 2.974713 9.721728 1.408978 7.381287 3.697694 11.057140 0.000000 1.832738 13.198054 4.591742 14.497025 4.079072 16.611458 4.384934 9.648780 2.440640 10.834694 4.759156 8.506276 1.423472 12.127826 0.000000 13.198051 1.832738 14.497031 4.591743 16.611461 4.079072 9.648781 4.384933 10.834694 2.440640 8.506282 4.759163 12.127827 1.423472 13.265012 0.000000 4.123307 12.104524 2.761489 14.477418 4.132338 16.170243 2.876905 9.488078 2.494388 10.153765 4.417329 7.840097 1.420953 11.535377 2.429943 12.491178 0.000000 12.104518 4.123308 14.477420 2.761489 16.170242 4.132338 9.488076 2.876902 10.153762 2.494387 7.840100 4.417332 11.535375 1.420953 12.491174 2.429944 12.161730 0.000000 4.616880 13.429338 1.807815 15.877492 2.821525 17.570814 4.224975 10.889964 3.763883 11.545372 5.811460 9.238417 2.451366 12.931216 2.784210 13.868087 1.405832 13.567344 0.000000 13.429331 4.616880 15.877495 1.807815 17.570812 2.821525 10.889962 4.224972 11.545369 3.763882 9.238420 5.811463 12.931214 2.451366 13.868083 2.784210 13.567344 1.405832 14.972999 0.000000 2.785510 14.425873 4.112801 15.894968 2.773563 17.977875 5.379006 11.032235 3.743002 12.151320 6.083151 9.814218 2.477845 13.464324 1.400941 14.571040 2.833212 13.864497 2.436258 15.246557 0.000000 14.425869 2.785510 15.894974 4.112801 17.977878 2.773563 11.032236 5.379004 12.151319 3.743001 9.814223 6.083156 13.464325 2.477845 14.571040 1.400941 13.864500 2.833212 15.246561 2.436258 15.893242 0.000000 4.103546 14.535229 2.805771 16.551129 1.807075 18.435787 5.314005 11.603979 4.261952 12.479883 6.530388 10.145181 2.854216 13.839374 2.423383 14.854365 2.454757 14.369155 1.411042 15.768605 1.410540 16.212730 0.000000 14.535223 4.103546 16.551133 2.805771 18.435787 1.807075 11.603979 5.314003 12.479880 4.261951 10.145185 6.530393 13.839373 2.854216 14.854362 2.423383 14.369156 2.454757 15.768607 1.411042 16.212728 1.410540 16.645998 0.000000 4.393399 9.439500 5.592054 11.438329 7.046055 13.182984 1.266075 6.448428 1.406763 7.226818 1.401814 4.888745 2.517988 8.580719 3.778826 9.619749 3.039668 9.140737 4.442616 10.545014 4.989001 10.965686 5.258906 11.389792 0.000000 9.439494 4.393401 11.438331 5.592054 13.182983 7.046055 6.448426 1.266076 7.226815 1.406765 4.888748 1.401816 8.580717 2.517989 9.619747 3.778827 9.140737 3.039668 10.545014 4.442616 10.965684 4.989002 11.389791 5.258907 6.138210 0.000000 6.307894 7.120721 7.785449 9.142284 9.488909 10.746472 2.808240 4.169779 3.665545 4.780978 1.411442 2.441490 4.943466 6.133453 6.105707 7.185231 5.429425 6.738109 6.833687 8.143893 7.388970 8.522185 7.705946 8.949299 2.447773 3.711354 0.000000 7.120713 6.307902 9.142284 7.785449 10.746469 9.488912 4.169777 2.808242 4.780973 3.665551 2.441491 1.411442 6.133449 4.943470 7.185226 6.105712 6.738107 5.429426 8.143891 6.833689 8.522180 7.388974 8.949296 7.705949 3.711352 2.447775 1.361563 0.000000 4.980863 11.268081 2.892998 14.039569 5.001475 15.549782 2.139315 9.054336 2.733351 9.492480 4.123220 7.227479 2.167674 10.892322 3.419279 11.768609 1.091676 11.617805 2.179990 13.021302 3.924872 13.156911 3.447116 13.743120 2.730594 8.578693 4.901269 6.254260 0.000000 11.268073 4.980863 14.039569 2.892998 15.549779 5.001475 9.054333 2.139311 9.492475 2.733350 7.227480 4.123221 10.892319 2.167674 11.768604 3.419279 11.617803 1.091676 13.021300 2.179990 13.156906 3.924872 13.743117 3.447116 8.578691 2.730594 6.254260 4.901269 11.154487 0.000000 2.426488 10.990494 6.117339 11.956474 6.517335 14.115061 3.261505 7.128845 1.025046 8.451500 2.477854 6.164237 2.055722 9.696169 2.540679 10.892049 3.367126 9.986380 4.507068 11.353112 3.940028 12.160808 4.747518 12.374053 2.102627 7.178389 3.889134 4.786756 3.736764 9.239013 0.000000 10.990493 2.426488 11.956481 6.117339 14.115065 6.517335 7.128848 3.261506 8.451501 1.025046 6.164245 2.477861 9.696171 2.055722 10.892051 2.540679 9.986385 3.367125 11.353118 4.507068 12.160811 3.940027 12.374057 4.747517 7.178393 2.102629 4.786763 3.889141 9.239019 3.736764 8.615281 0.000000 2.906563 15.363700 4.982040 16.533931 2.898029 18.738318 6.415893 11.751882 4.611873 13.000837 6.927127 10.675439 3.464249 14.284720 2.171573 15.433361 3.925636 14.610518 3.430140 15.976655 1.092438 16.734044 2.176589 16.992090 5.931108 11.772205 8.277215 9.345514 5.017284 13.855041 4.624286 13.063370 0.000000 15.363697 2.906562 16.533939 4.982040 18.738322 2.898029 11.751884 6.415892 13.000837 4.611872 10.675445 6.927133 14.284721 3.464249 15.433361 2.171573 14.610522 3.925636 15.976660 3.430140 16.734045 1.092438 16.992093 2.176589 11.772208 5.931109 9.345519 8.277220 13.855046 5.017284 13.063368 4.624285 17.602505 0.000000 4.467366 8.953091 7.585802 9.811787 8.559437 11.911468 3.249309 4.933180 2.504467 6.296239 1.022012 4.065651 3.910828 7.508896 4.715828 8.734367 4.890080 7.783885 6.231811 9.154659 6.102578 9.980182 6.756778 10.170471 2.114118 4.991718 2.100071 2.657920 4.795345 7.054351 2.204031 6.542302 6.826961 10.902505 0.000000 8.953081 4.467377 9.811784 7.585806 11.911463 8.559444 4.933173 3.249311 6.296231 2.504474 4.065649 1.022012 7.508889 3.910835 8.734359 4.715837 7.783880 4.890085 9.154655 6.231817 9.980175 6.102586 10.170466 6.756785 4.991712 2.114120 2.657917 2.100070 7.054347 4.795348 6.542293 2.204041 10.902497 6.826970 4.593017 0.000000 6.832614 6.918293 7.324563 9.726179 9.366343 11.038609 2.388236 4.860328 3.949536 4.974770 2.094851 2.760042 5.042850 6.378084 6.341927 7.262256 5.236553 7.177219 6.606334 8.569238 7.520341 8.644199 7.635673 9.231536 2.563967 4.152711 1.094440 2.170080 4.519904 6.838265 4.419306 4.749883 8.487053 9.374122 3.005476 2.548555 0.000000 6.918285 6.832620 9.726179 7.324562 11.038606 9.366345 4.860327 2.388240 4.974766 3.949541 2.760044 2.094851 6.378081 5.042854 7.262251 6.341932 7.177218 5.236555 8.569236 6.606335 8.644195 7.520344 9.231533 7.635675 4.152710 2.563970 2.170081 1.094440 6.838266 4.519904 4.749877 4.419312 9.374116 8.487057 2.548558 3.005475 3.155986 0.000000 0.3238612 0.0225332 0.0210674 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= 282 282 283 283 283 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 110358 LenC2= 13060 LenP2D= 38672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 281 281 281 281 281 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3743.24823045692 -3743.08041318492 0.167817272006 -3743.56637402640 -0.485960841486 -3743.53455313339 0.031820893008 -3743.73578366424 -0.201230530844 -3743.75358577945 -0.017802115216 -3743.75494364373 -0.001357864272 -3743.75534199975 -0.000398356023 -3743.75535579359 -0.000013793843 -3743.75547277390 -0.000116980308 -3743.75547643597 -0.000003662071 -3743.75547480840 0.000001627569 -3743.75547697270 -0.000002164300 -3743.75547699347 -0.000000020763 -3743.75547699491 -0.000000001441 -3743.75547699507 -0.000000000166 -3743.75547699499 0.000000000085 -3743.75547699 17 3.733043000444e+03 -1.497640556477e+04 4.437772568205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386114 IEndB= 386114 NGot= 402653184 MDV= 402405163 LenX= 402405163 LenY= 402283618 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. 3.67174084e-04 3.89126244e-05 -4.86122676e-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 17 17 17 17 17 17 8 8 7 7 7 7 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 0.016208919 -0.047522478 -0.000016977 -0.016211478 0.047538997 -0.000017789 -0.010161724 0.047653927 0.000015868 0.010163394 -0.047651925 0.000016467 -0.050401828 0.007108319 0.000004586 0.050398536 -0.007104287 0.000006077 -0.004040917 0.065935403 0.000002222 0.004051500 -0.065942876 -0.000005761 0.003801258 0.007257435 -0.000003903 -0.003798734 -0.007265439 -0.000010272 -0.004183250 0.017705840 0.000001577 0.004198443 -0.017704476 -0.000005741 0.014668667 -0.005405874 -0.000001667 -0.014688019 0.005398009 -0.000003357 -0.009394410 0.033767094 0.000013693 0.009422008 -0.033780898 0.000014598 0.008260567 0.010142462 0.000003506 -0.008252836 -0.010135951 0.000002767 0.008640406 -0.030702628 -0.000012969 -0.008643769 0.030702479 -0.000013312 -0.002110551 -0.003466273 -0.000001565 0.002103961 0.003479543 -0.000001224 0.028698651 -0.007706249 -0.000004271 -0.028696033 0.007697381 -0.000005075 0.006280567 -0.072544979 0.000002120 -0.006295905 0.072547575 0.000028348 -0.016865036 -0.008549655 -0.000001742 0.016861136 0.008545575 -0.000002725 -0.004489750 -0.008010828 0.000000367 0.004480590 0.008003394 0.000000781 -0.001972536 0.000922279 -0.000001156 0.001967950 -0.000913785 -0.000003353 0.000649669 0.000691087 0.000001657 -0.000648424 -0.000692575 0.000001473 -0.001081836 -0.004880436 -0.000001213 0.001080669 0.004882473 -0.000002381 -0.001355970 -0.004653436 0.000000140 0.001356120 0.004655775 0.000000205 0.072547575 0.019470640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3743.79347277147 -3743.79358140675 -0.000108635283 -3743.79389355448 -0.000312147728 -3743.79389518399 -0.000001629507 -3743.79389513231 0.000000051680 -3743.79389859390 -0.000003461599 -3743.79389889403 -0.000000300123 -3743.79389889790 -0.000000003875 -3743.79389889829 -0.000000000390 -3743.79389889845 -0.000000000157 -3743.79389890 10 3.731508598569e+03 -1.487603270843e+04 4.388198694598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386114 IEndB= 386114 NGot= 402653184 MDV= 402405163 LenX= 402405163 LenY= 402283618 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. (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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3.207670 3.279074 3.304607 3.207750 3.669963 3.643013 3.830096 3.732836 4.997066 5.028145 16.518068 16.518063 16.525205 16.525190 16.517460 16.517453 16.576531 16.577834 16.514695 16.514694 16.568510 16.568273 16.529305 16.529483 16.576457 16.576143 16.508271 16.508263 34.825905 34.830242 34.885353 34.885472 34.914471 34.915441 57.407486 57.407592 57.394930 57.391604 57.396128 57.407625 57.407538 57.408243 57.408216 57.393594 57.393606 57.398885 57.398430 57.401924 57.384518 57.384482 80.071924 80.072411 80.073337 80.072895 105.846078 105.845709 561.843782 561.856397 561.987043 561.989450 562.051879 562.053122 3.731508598569D+03 PT4305.600S 2017-11-17T14:49:30.000+01:00 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 Cl Cl Cl Cl Cl Cl O O N N N N 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 0.001890 0.001919 0.048128 0.048133 0.047400 0.047400 -0.259540 -0.259526 -0.518118 -0.518115 -0.450456 -0.450468 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0.19864 0.50616 0.22308 0.50616 0.22308 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 Cl Cl Cl Cl Cl Cl O O N N N N 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 -0.050635 -0.050635 0.003020 0.003020 0.003649 0.003649 -0.290004 -0.290005 -0.492199 -0.492199 -0.429903 -0.429903 0.679021 0.679020 -0.416903 -0.416903 -0.257569 -0.257568 -0.089374 -0.089375 -0.210870 -0.210870 -0.123802 -0.123802 0.305882 0.305882 -0.134697 -0.134697 0.341873 0.341873 0.301611 0.301611 0.283744 0.283744 0.306398 0.306398 0.270760 0.270760 0.00000 -4.59456405e-06 1.10759570e-06 -1.31179697e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0003 0.0003 -252.8370 -202.0237 -207.8912 37.6508 -0.0002 -0.0001 -31.9197 18.8936 13.0261 37.6508 -0.0002 -0.0001 0.0793 -0.0158 -0.1771 0.0232 -0.0143 -0.0805 0.0218 -0.0054 -0.0583 0.0116 -57414.7924 -3626.7190 -217.6224 2132.2962 -0.0347 328.5233 0.0019 -0.0305 0.0022 -9580.3179 -9117.9975 -665.9993 0.0046 -0.0099 77.2084 0 -3743.7938989 9.231E-9 3.649E-5 -23.7314965,14.0469119,9.6845846,27.9924341,-0.0001817,-0.0000375 C01 [X(C16H10Cl6N4O2)] -0.0000046 0.0000011 -0.0001312 @ 0.000040276 -0.000089022 -0.000000001 -0.000040344 0.000089092 0.000000015 0.000009162 -0.000004092 -0.000000071 -0.000009150 0.000004077 -0.000000062 0.000043871 -0.000000924 -0.000000045 -0.000043864 0.000000948 -0.000000037 0.000006721 -0.000035900 -0.000003933 -0.000007091 0.000037017 -0.000006613 -0.000063919 -0.000027342 -0.000002413 0.000061975 0.000027186 -0.000003848 0.000004747 -0.000006230 -0.000001693 -0.000002720 0.000006250 -0.000003209 -0.000001468 0.000004207 -0.000000287 0.000001669 -0.000004351 -0.000000487 0.000007725 0.000083974 0.000000063 -0.000007640 -0.000084143 0.000000060 0.000016031 -0.000056415 -0.000000329 -0.000015923 0.000056370 -0.000000407 0.000029094 0.000103995 0.000000164 -0.000029095 -0.000103920 0.000000141 0.000052487 0.000041244 -0.000000003 -0.000052458 -0.000041298 0.000000015 -0.000152306 -0.000032531 0.000000057 0.000152292 0.000032529 0.000000053 0.000002822 0.000079184 0.000009824 -0.000002904 -0.000079772 0.000016386 0.000000834 -0.000020712 -0.000000818 -0.000000901 0.000020460 -0.000001169 -0.000008523 0.000009357 0.000000175 0.000008540 -0.000009321 0.000000226 -0.000000240 0.000005567 -0.000000266 0.000000118 -0.000005556 -0.000000666 -0.000003607 -0.000000728 -0.000000009 0.000003615 0.000000724 0.000000005 0.000004173 -0.000002376 -0.000000461 -0.000004030 0.000002446 -0.000000559 -0.000003127 0.000001268 0.000000034 0.000003159 -0.000001261 0.000000169 492.9147999999999 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213122 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H10Cl6N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 492.9147999999999 0 1 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2377.inp" -scrdir="/scratch/" chk=000213122-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 000213122 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 35 35 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000037 0.002831 0.001042 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.905342e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3012.5315364405 348 784 348 126 126 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.9147999999999 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.384114 0.000000 6.424478 13.840561 0.000000 13.840551 6.424477 16.927353 0.000000 5.540507 16.231737 3.295372 18.357756 0.000000 16.231730 5.540506 18.357761 3.295371 20.228649 0.000000 5.362965 9.227797 4.992247 11.945352 7.007291 13.410569 0.000000 9.227794 5.362964 11.945356 4.992243 13.410569 7.007288 6.978014 0.000000 3.018859 10.762008 5.253207 12.289770 6.068120 14.252861 2.369322 7.355249 0.000000 10.762006 3.018858 12.289776 5.253205 14.252864 6.068119 7.355250 2.369322 8.410356 0.000000 4.897114 8.521249 6.993301 10.069136 8.333850 11.923598 2.338132 5.089756 2.340458 6.075808 0.000000 8.521241 4.897121 10.069136 6.993301 11.923595 8.333854 5.089752 2.338133 6.075802 2.340464 3.748631 0.000000 2.813725 11.949076 4.097810 13.696923 4.661051 15.620623 2.974714 8.753718 1.408979 9.721729 3.697689 7.381282 0.000000 11.949073 2.813724 13.696928 4.097809 15.620625 4.661051 8.753719 2.974713 9.721727 1.408978 7.381287 3.697694 11.057140 0.000000 1.832738 13.198054 4.591743 14.497024 4.079072 16.611457 4.384934 9.648780 2.440640 10.834694 4.759156 8.506276 1.423472 12.127825 0.000000 13.198052 1.832738 14.497032 4.591742 16.611461 4.079071 9.648782 4.384933 10.834694 2.440640 8.506283 4.759163 12.127827 1.423472 13.265012 0.000000 4.123307 12.104524 2.761490 14.477417 4.132338 16.170243 2.876905 9.488078 2.494388 10.153765 4.417329 7.840097 1.420953 11.535377 2.429943 12.491178 0.000000 12.104518 4.123307 14.477421 2.761488 16.170242 4.132338 9.488077 2.876902 10.153762 2.494388 7.840100 4.417332 11.535375 1.420953 12.491174 2.429944 12.161730 0.000000 4.616880 13.429338 1.807816 15.877492 2.821524 17.570814 4.224975 10.889964 3.763883 11.545373 5.811460 9.238418 2.451367 12.931217 2.784210 13.868088 1.405833 13.567345 0.000000 13.429331 4.616880 15.877495 1.807815 17.570813 2.821524 10.889962 4.224972 11.545369 3.763882 9.238420 5.811463 12.931214 2.451366 13.868083 2.784210 13.567344 1.405832 14.972999 0.000000 2.785510 14.425873 4.112801 15.894967 2.773563 17.977875 5.379006 11.032235 3.743002 12.151320 6.083151 9.814219 2.477846 13.464324 1.400942 14.571041 2.833212 13.864498 2.436258 15.246558 0.000000 14.425870 2.785510 15.894974 4.112800 17.977878 2.773562 11.032236 5.379004 12.151319 3.743001 9.814224 6.083157 13.464325 2.477845 14.571040 1.400941 13.864501 2.833212 15.246562 2.436258 15.893243 0.000000 4.103546 14.535229 2.805771 16.551128 1.807075 18.435786 5.314006 11.603979 4.261952 12.479883 6.530389 10.145181 2.854217 13.839374 2.423384 14.854365 2.454757 14.369155 1.411042 15.768605 1.410539 16.212730 0.000000 14.535223 4.103546 16.551133 2.805770 18.435787 1.807074 11.603979 5.314003 12.479880 4.261951 10.145185 6.530393 13.839372 2.854217 14.854362 2.423384 14.369157 2.454757 15.768607 1.411042 16.212728 1.410540 16.645998 0.000000 4.393400 9.439499 5.592054 11.438329 7.046054 13.182984 1.266075 6.448428 1.406763 7.226818 1.401815 4.888746 2.517987 8.580719 3.778826 9.619750 3.039667 9.140738 4.442616 10.545015 4.989001 10.965687 5.258906 11.389792 0.000000 9.439495 4.393401 11.438332 5.592053 13.182983 7.046055 6.448426 1.266076 7.226815 1.406764 4.888749 1.401816 8.580717 2.517989 9.619747 3.778828 9.140737 3.039668 10.545015 4.442616 10.965684 4.989002 11.389791 5.258907 6.138211 0.000000 6.307895 7.120720 7.785450 9.142283 9.488910 10.746472 2.808240 4.169779 3.665545 4.780978 1.411443 2.441489 4.943466 6.133453 6.105707 7.185232 5.429425 6.738109 6.833688 8.143893 7.388970 8.522185 7.705946 8.949299 2.447774 3.711354 0.000000 7.120713 6.307902 9.142285 7.785448 10.746469 9.488912 4.169777 2.808243 4.780973 3.665551 2.441490 1.411442 6.133449 4.943470 7.185226 6.105713 6.738107 5.429427 8.143892 6.833689 8.522180 7.388975 8.949296 7.705949 3.711353 2.447776 1.361563 0.000000 4.980863 11.268080 2.892999 14.039568 5.001476 15.549781 2.139314 9.054335 2.733350 9.492479 4.123219 7.227478 2.167674 10.892322 3.419279 11.768609 1.091676 11.617805 2.179991 13.021301 3.924872 13.156911 3.447117 13.743120 2.730593 8.578692 4.901269 6.254260 0.000000 11.268073 4.980863 14.039570 2.892997 15.549779 5.001475 9.054333 2.139311 9.492476 2.733350 7.227480 4.123221 10.892319 2.167674 11.768603 3.419280 11.617803 1.091676 13.021301 2.179990 13.156907 3.924872 13.743117 3.447116 8.578692 2.730594 6.254260 4.901270 11.154487 0.000000 2.426488 10.990494 6.117339 11.956474 6.517335 14.115061 3.261505 7.128846 1.025046 8.451500 2.477854 6.164238 2.055721 9.696169 2.540679 10.892050 3.367125 9.986381 4.507068 11.353113 3.940027 12.160809 4.747518 12.374053 2.102627 7.178390 3.889134 4.786756 3.736764 9.239013 0.000000 10.990493 2.426488 11.956481 6.117338 14.115065 6.517334 7.128848 3.261505 8.451501 1.025046 6.164245 2.477861 9.696171 2.055721 10.892051 2.540679 9.986385 3.367125 11.353118 4.507067 12.160811 3.940027 12.374057 4.747518 7.178394 2.102628 4.786763 3.889141 9.239018 3.736764 8.615281 0.000000 2.906563 15.363700 4.982040 16.533931 2.898029 18.738317 6.415893 11.751882 4.611873 13.000837 6.927127 10.675439 3.464249 14.284719 2.171573 15.433361 3.925635 14.610518 3.430139 15.976655 1.092437 16.734044 2.176589 16.992090 5.931107 11.772205 8.277215 9.345513 5.017284 13.855041 4.624285 13.063369 0.000000 15.363697 2.906562 16.533939 4.982040 18.738322 2.898030 11.751883 6.415891 13.000836 4.611872 10.675445 6.927133 14.284720 3.464249 15.433360 2.171572 14.610522 3.925636 15.976659 3.430140 16.734045 1.092438 16.992093 2.176590 11.772208 5.931108 9.345519 8.277220 13.855046 5.017284 13.063368 4.624284 17.602504 0.000000 4.467366 8.953090 7.585802 9.811786 8.559437 11.911467 3.249309 4.933180 2.504467 6.296239 1.022012 4.065651 3.910828 7.508896 4.715828 8.734367 4.890080 7.783885 6.231812 9.154659 6.102578 9.980182 6.756778 10.170471 2.114119 4.991718 2.100071 2.657919 4.795345 7.054351 2.204032 6.542302 6.826961 10.902504 0.000000 8.953082 4.467376 9.811784 7.585805 11.911463 8.559444 4.933173 3.249310 6.296231 2.504474 4.065649 1.022012 7.508889 3.910835 8.734359 4.715837 7.783880 4.890085 9.154655 6.231817 9.980176 6.102586 10.170466 6.756785 4.991712 2.114120 2.657917 2.100070 7.054347 4.795348 6.542293 2.204041 10.902497 6.826970 4.593016 0.000000 6.832614 6.918293 7.324563 9.726178 9.366343 11.038609 2.388236 4.860328 3.949535 4.974770 2.094851 2.760043 5.042850 6.378084 6.341927 7.262257 5.236553 7.177220 6.606334 8.569238 7.520341 8.644200 7.635673 9.231537 2.563967 4.152711 1.094440 2.170081 4.519903 6.838266 4.419306 4.749884 8.487052 9.374122 3.005475 2.548555 0.000000 6.918286 6.832620 9.726179 7.324562 11.038606 9.366344 4.860327 2.388240 4.974766 3.949541 2.760044 2.094851 6.378081 5.042854 7.262251 6.341932 7.177218 5.236555 8.569236 6.606335 8.644195 7.520345 9.231533 7.635675 4.152711 2.563970 2.170081 1.094440 6.838266 4.519904 4.749877 4.419312 9.374116 8.487057 2.548558 3.005475 3.155986 0.000000 C16H10Cl6N4O2 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 0 492.9147999999999 AuxInfo=1/0/N:27,28,21,22,17,18,23,24,19,20,15,16,13,14,25,26,5,6,3,4,1,2,11,12,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,27.1,28.1/rA:38ClClClClClClO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;;;s9;s10;s1s13;s2s14;s13;s14;s3s17;s4s18;s15;s16;s5s19s21;s6s20s22;s7s9s11;s8s10s12;s11;s12s27;s17;s18;s9;s10;s21;s22;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238612 0.0225332 0.0210674 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= 110358 LenC2= 13060 LenP2D= 38672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 280 281 282 282 282 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3743.30321668259 -3742.78856588119 0.514650801399 -3743.53272236795 -0.744156486752 -3743.64482887047 -0.112106502526 -3743.78571548049 -0.140886610021 -3743.79225261020 -0.006537129710 -3743.79344629001 -0.001193679809 -3743.79349817933 -0.000051889313 -3743.79351286353 -0.000014684207 -3743.79387212945 -0.000359265921 -3743.79387590806 -0.000003778603 -3743.79387392540 0.000001982657 -3743.79387710065 -0.000003175246 -3743.79387718898 -0.000000088338 -3743.79387719387 -0.000000004889 -3743.79387719421 -0.000000000333 -3743.79387719417 0.000000000035 -3743.79387719418 -0.000000000004 -3743.79387719 18 3.731508682204e+03 -1.487603297329e+04 4.388198877453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386674 IEndB= 386674 NGot= 939524096 MDV= 939275515 LenX= 939275515 LenY= 939153970 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 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= 480000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 1.38D+03 2.72D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 2.64D+02 4.80D+00. 114 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 1.26D+00 1.28D-01. 114 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 2.58D-03 4.52D-03. 110 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.02D-06 1.25D-04. 36 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.65D-10 9.29D-07. 2 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 3.37D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.60D-15 Solved reduced A of dimension 604 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 624.590 38.331 300.253 0.001 0.000 96.126 910.597 97.169 632.591 0.002 0.001 138.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3808.500S 2017-11-17T15:05:41.000+01:00 -100.74177 -100.74177 -100.72252 -100.72252 -100.71930 -100.71930 -18.76281 -18.76281 -14.07443 -14.07443 -14.07053 -14.07053 -10.06253 -10.06253 -9.99994 -9.99994 -9.99833 -9.99833 -9.99411 -9.99411 -9.99323 -9.99323 -9.96275 -9.96226 -9.95412 -9.95412 -9.93956 -9.93956 -9.22065 -9.22065 -9.20139 -9.20139 -9.19821 -9.19821 -7.04621 -7.04621 -7.03293 -7.03293 -7.03231 -7.03231 -7.02763 -7.02763 -7.02444 -7.02444 -7.01324 -7.01324 -7.01273 -7.01273 -7.01016 -7.01016 -7.00945 -7.00945 -0.99603 -0.99541 -0.90629 -0.90591 -0.89242 -0.88131 -0.84924 -0.84833 -0.82121 -0.82075 -0.79233 -0.79220 -0.77069 -0.76952 -0.73006 -0.71045 -0.69896 -0.68618 -0.67733 -0.63428 -0.61436 -0.59568 -0.58715 -0.58160 -0.56909 -0.56572 -0.55370 -0.54100 -0.51677 -0.50513 -0.47150 -0.46585 -0.46199 -0.45921 -0.45291 -0.44930 -0.43387 -0.43041 -0.42806 -0.42634 -0.41580 -0.41563 -0.39769 -0.39564 -0.39446 -0.38632 -0.38158 -0.37839 -0.37236 -0.36256 -0.36200 -0.35662 -0.35092 -0.33865 -0.32527 -0.31401 -0.31124 -0.31121 -0.30685 -0.30253 -0.29352 -0.29351 -0.28462 -0.27522 -0.27462 -0.27460 -0.27398 -0.24853 -0.24511 -0.24455 -0.24417 -0.22353 -0.22037 -0.19096 -0.08190 -0.07443 -0.07363 -0.06910 -0.06645 -0.06636 -0.04053 -0.04044 -0.04039 -0.01074 -0.00140 0.00453 0.00717 0.00960 0.01990 0.06907 0.07078 0.07092 0.07099 0.07126 0.09908 0.10992 0.11455 0.12773 0.13647 0.15294 0.15763 0.16114 0.16145 0.16458 0.18247 0.18635 0.19064 0.19999 0.20611 0.21331 0.22045 0.22997 0.23880 0.24903 0.25416 0.25919 0.26261 0.26758 0.27046 0.27833 0.28658 0.29101 0.29396 0.30441 0.31444 0.31468 0.31675 0.32031 0.32093 0.32158 0.33040 0.33431 0.33694 0.33800 0.34516 0.35018 0.35193 0.36508 0.36730 0.36745 0.36985 0.37124 0.37416 0.37431 0.37717 0.38297 0.38860 0.38869 0.39906 0.41011 0.41301 0.41906 0.42069 0.46271 0.46627 0.47679 0.48670 0.48827 0.48938 0.49220 0.49235 0.49728 0.50124 0.51343 0.51624 0.52180 0.52717 0.53579 0.54755 0.56246 0.56721 0.57514 0.57954 0.59907 0.60620 0.62159 0.62312 0.63862 0.63946 0.65530 0.65755 0.66924 0.66924 0.67122 0.67367 0.67464 0.67602 0.68320 0.70617 0.70710 0.72745 0.72967 0.73084 0.73122 0.74933 0.75654 0.75703 0.76473 0.77856 0.78655 0.80452 0.81817 0.83515 0.83847 0.84787 0.85626 0.86119 0.86784 0.88237 0.88238 0.90098 0.92270 0.92689 0.96082 0.96633 0.98939 0.99652 1.00022 1.01224 1.02310 1.03619 1.05372 1.06640 1.06935 1.11062 1.11296 1.12862 1.13702 1.16853 1.17538 1.17872 1.20222 1.21772 1.22512 1.29600 1.30112 1.35835 1.37128 1.39131 1.41697 1.47307 1.48132 1.69415 1.69831 5.83773 5.83775 5.84161 5.84164 5.84712 5.84713 5.87490 5.87558 5.87811 5.87811 5.88282 5.88295 5.89667 5.89671 5.90777 5.90789 5.94707 5.94717 8.72459 8.73575 8.82839 8.83020 8.89679 8.89746 22.21273 22.23652 22.36876 22.37283 22.38866 22.48687 22.48741 22.55742 22.55765 22.61981 22.62003 22.65626 22.65682 22.66517 22.74924 22.74925 31.43191 31.43882 31.48007 31.48589 41.52553 41.52879 217.61790 217.63005 217.73577 217.73747 217.81142 217.81240 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 Cl Cl Cl Cl Cl Cl O O N N N N 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 -0.050634 -0.050634 0.003009 0.003010 0.003650 0.003650 -0.290019 -0.290020 -0.492222 -0.492222 -0.429915 -0.429915 0.679096 0.679095 -0.416912 -0.416912 -0.257589 -0.257589 -0.089353 -0.089353 -0.210870 -0.210869 -0.123840 -0.123841 0.305911 0.305911 -0.134680 -0.134680 0.341865 0.341866 0.301614 0.301614 0.283744 0.283744 0.306398 0.306398 0.270747 0.270748 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 Cl Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C -0.050634 -0.050634 0.003009 0.003010 0.003650 0.003650 -0.290019 -0.290020 -0.190608 -0.190608 -0.123518 -0.123517 0.679096 0.679095 -0.416912 -0.416912 0.084276 0.084277 -0.089353 -0.089353 0.072874 0.072875 -0.123840 -0.123841 0.305911 0.305911 0.136068 0.136068 0.00000 6.99342863e-06 1.67896670e-06 1.29492222e-04 6.24590411e+02 3.83314043e+01 3.00252510e+02 8.95697178e-04 3.37104663e-04 9.61256385e+01 -2.7048 -0.8886 0.0019 0.0022 0.0032 4.5788 6.8947 14.2647 14.8385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8947 14.2647 14.8385 27.5676 51.4297 52.5681 53.7510 75.9130 80.2782 97.4804 100.3627 113.1582 125.8001 155.7218 165.7345 173.2833 178.3360 179.4461 187.9278 192.6618 214.4043 231.5319 232.1979 259.4149 285.8436 290.4473 303.0236 312.6945 314.1546 352.0386 353.2390 401.9398 403.2420 439.8316 441.3729 453.0187 479.3732 488.0922 490.4234 492.8903 518.4702 535.6644 570.4432 606.4709 607.4993 643.8844 645.2424 651.4233 657.0924 690.4998 691.8189 702.9848 703.3990 714.9337 735.6383 767.9806 772.7934 839.0830 850.3892 850.3932 899.6445 903.0858 916.8663 916.9349 950.2225 983.4492 1009.0766 1023.9341 1034.4889 1114.8943 1115.3903 1160.2769 1174.4759 1219.2068 1233.5783 1235.5633 1250.5304 1258.2560 1260.2675 1278.2238 1280.5048 1356.9582 1359.2581 1378.9051 1378.9389 1439.3051 1442.2721 1461.0520 1494.9494 1507.6975 1510.2824 1568.7479 1568.9662 1602.0128 1603.1007 1642.1992 1649.3235 1716.8174 3157.9618 3162.2421 3182.9083 3182.9300 3184.8332 3184.8525 3481.3328 3481.5475 3538.7323 3539.1366 19.4512 12.3731 13.9687 12.5742 15.0985 8.6742 15.1748 8.2096 8.1685 18.3820 9.7429 10.7321 7.7537 6.7892 5.4030 2.0051 25.8443 28.7113 19.2575 10.9964 18.4712 5.3104 5.2212 13.2968 9.2775 14.8863 2.4201 25.8115 24.9354 7.3762 8.8596 10.7223 7.4903 2.9874 3.2069 10.3999 6.9436 6.0030 7.9183 1.3816 1.6965 8.5487 5.7631 5.5488 5.9646 1.3420 1.3523 7.6376 7.4527 10.3066 9.6158 3.5161 3.5134 8.5962 8.6009 5.5720 7.4353 1.8284 1.4069 1.4068 7.8169 7.5136 1.3783 1.3779 1.0810 7.2993 7.7998 5.4666 4.5363 1.8869 1.9188 3.4398 3.1784 2.1725 1.2445 1.2366 2.5930 3.7159 3.4448 1.2148 1.3944 4.3375 5.1066 9.2288 9.1318 2.2668 2.7669 2.2460 2.6498 3.5831 2.1622 4.4884 4.4405 7.7251 7.5367 4.0459 4.7586 5.2389 1.1002 1.0847 1.0925 1.0925 1.0934 1.0934 1.0762 1.0762 1.0772 1.0773 0.0005 0.0015 0.0018 0.0056 0.0235 0.0141 0.0258 0.0279 0.0310 0.1029 0.0578 0.0810 0.0723 0.0970 0.0874 0.0355 0.4843 0.5447 0.4007 0.2405 0.5003 0.1677 0.1659 0.5272 0.4466 0.7399 0.1309 1.4870 1.4500 0.5386 0.6513 1.0206 0.7176 0.3405 0.3681 1.2575 0.9401 0.8426 1.1221 0.1978 0.2687 1.4452 1.1049 1.2025 1.2969 0.3278 0.3317 1.9096 1.8959 2.8953 2.7116 1.0238 1.0242 2.5887 2.7423 1.9363 2.6162 0.7584 0.5994 0.5994 3.7276 3.6104 0.6827 0.6826 0.5751 4.1594 4.6793 3.3768 2.8603 1.3819 1.4065 2.7284 2.5831 1.9027 1.1158 1.1123 2.3891 3.4662 3.2236 1.1694 1.3471 4.7057 5.5588 10.3387 10.2305 2.7667 3.3911 2.8248 3.4891 4.7988 2.9058 6.5079 6.4404 11.6811 11.4118 6.4286 7.6267 9.0978 6.4642 6.3910 6.5211 6.5212 6.5343 6.5344 7.6849 7.6859 7.9477 7.9504 0.7250 0.0613 0.9954 0.0000 0.0000 0.0000 0.0004 23.2713 0.0000 0.0000 5.6693 17.7883 0.0000 1.0994 0.0000 0.0000 0.0000 0.5272 3.7771 0.0000 0.0000 0.6321 0.0000 2.3213 15.7637 0.0000 6.8984 0.0000 2.4312 0.0000 0.5201 0.0000 40.0017 0.0000 34.8263 11.5583 0.0000 5.4088 0.0000 0.0000 18.8849 70.5274 0.0000 0.0000 30.9062 0.0000 206.8662 0.0000 61.4497 0.0000 57.5007 0.0000 58.3410 0.0000 21.0334 5.9324 0.0000 0.0000 3.2556 22.3999 0.0000 36.8442 0.0000 71.8334 146.6232 8.1755 0.0000 165.6064 0.0000 95.4995 0.0001 0.0000 508.1630 803.1791 0.0000 28.8664 0.0000 33.1346 0.0000 0.0000 1007.6816 0.0000 432.1679 0.0235 34.6205 0.0000 325.6820 0.0000 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