Gaussian 09 GINC-KIMIK2064 CBGUSER 000282237 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.23619999999988 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2797.inp" -scrdir="/scratch/" chk=000282237.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 000282237 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 8 9 3 4 6 5 7 8 10 9 11 12 16 13 17 18 19 20 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.823 1.823 1.4817 1.4146 1.4082 1.4146 1.4082 1.4912 1.4002 1.4912 1.4002 1.4061 1.495 1.4062 1.495 1.1083 1.1101 1.1083 1.1101 1.3975 1.088 1.3975 1.088 1.3938 1.0881 1.3938 1.0881 1.0892 1.0892 1.0997 1.099 1.0986 1.0986 1.0997 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 3 3 4 2 2 5 2 2 8 3 3 9 2 2 12 3 3 13 1 1 1 4 4 18 1 1 1 5 5 20 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 6 6 6 28 28 29 7 7 7 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 4 18 19 18 19 19 5 20 21 20 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 104.8335 118.686 121.6987 119.591 118.6856 121.6992 119.591 119.7321 120.0841 120.1721 119.7323 120.0841 120.1719 119.4756 122.0094 118.5127 119.4756 122.0103 118.5118 109.4124 106.1544 109.6189 113.0876 111.7893 106.5739 109.4126 106.1542 109.6188 113.0876 111.7892 106.5739 119.9891 120.1476 119.8592 119.9891 120.1476 119.8592 120.5576 119.63 119.8114 120.5577 119.6299 119.8115 120.2354 119.7958 119.966 120.2354 119.7958 119.966 112.7166 111.0583 111.5482 107.0784 106.8094 107.3314 111.5467 112.7177 111.0589 106.8089 107.3312 107.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 2 10 10 10 2 2 8 8 3 3 3 11 11 11 3 3 9 9 2 2 16 16 2 2 2 12 12 12 3 3 17 17 3 3 3 13 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 18 19 5 20 21 5 7 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 1 18 19 1 18 19 14 22 14 22 1 20 21 1 20 21 15 23 15 23 14 24 14 24 28 29 30 28 29 30 15 25 15 25 31 32 33 31 32 33 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 -44.1689 -166.5089 78.7491 -44.1693 -166.5093 78.7488 -64.4439 113.7602 113.7591 -68.0368 2.2789 -178.965 -175.9628 2.7933 178.9113 -1.6436 -2.9016 176.5434 2.2799 -178.9638 -175.9629 2.7934 178.9099 -1.6465 -2.9019 176.5417 74.9257 -166.9814 -46.693 -103.8293 14.2635 134.552 -0.8951 179.844 177.8555 -1.4054 74.925 -166.9822 -46.6938 -103.8301 14.2626 134.551 -0.8949 179.8441 177.8559 -1.4051 1.143 -179.2021 -178.3215 1.3334 -13.9422 106.2139 -134.1001 165.5081 -74.3359 45.3501 1.1432 -179.2019 -178.3199 1.335 -134.0691 -13.9121 106.2458 45.3798 165.5367 -74.3054 -0.8904 179.7183 178.3726 -1.0187 -0.8908 179.7179 178.3724 -1.0189 0.7676 -179.8421 -178.8866 0.5036 0.7678 -179.842 -178.8865 0.5037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 9009 LenP2D= 30011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00829 0.00832 0.01263 0.01423 0.01491 0.01533 0.01655 0.01791 0.01881 0.01986 0.02024 0.02085 0.02086 0.02104 0.02111 0.02124 0.02134 0.02148 0.02172 0.02832 0.03315 0.05706 0.06069 0.07125 0.07126 0.07242 0.07253 0.07298 0.09036 0.09927 0.11312 0.11730 0.12329 0.14873 0.15300 0.15942 0.15997 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16010 0.16012 0.16041 0.18725 0.20499 0.22082 0.22108 0.22530 0.23329 0.23501 0.23686 0.24700 0.24912 0.24992 0.25042 0.28729 0.31738 0.31855 0.32509 0.32592 0.32782 0.32826 0.32909 0.33347 0.33714 0.33738 0.33791 0.33834 0.33921 0.34170 0.34356 0.34904 0.34969 0.35034 0.35035 0.35047 0.35220 0.39275 0.40092 0.41333 0.42505 0.43623 0.45048 0.45167 0.45304 0.45376 0.46217 0.46238 0.48386 RFO step: Lambda=-4.57531886D-08. 1 2 0.00045919 0.00000025 0.00000027 0.00000013 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 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 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 3.62367 3.62368 2.84643 2.70799 2.69971 2.70800 2.69971 2.85150 2.67370 2.85149 2.67369 2.68205 2.87326 2.68205 2.87326 2.08192 2.08165 2.08192 2.08165 2.66582 2.07153 2.66582 2.07153 2.66499 2.07297 2.66499 2.07297 2.07051 2.07051 2.08372 2.09231 2.08730 2.08731 2.08372 2.09231 1.70051 2.06644 2.12993 2.08611 2.06643 2.12993 2.08611 2.08850 2.09558 2.09886 2.08850 2.09558 2.09886 2.07672 2.13399 2.07222 2.07672 2.13400 2.07221 1.95443 1.81259 1.86042 1.95854 1.95866 1.91125 1.95444 1.81259 1.86042 1.95854 1.95866 1.91125 2.10121 2.08284 2.09911 2.10121 2.08284 2.09911 2.11869 2.07446 2.08996 2.11869 2.07446 2.08996 2.08730 2.09846 2.09729 2.08730 2.09846 2.09729 1.95446 1.94362 1.93027 1.87380 1.89042 1.86787 1.93027 1.95446 1.94361 1.89042 1.86786 1.87382 -0.79508 -2.91215 1.35313 -0.79503 -2.91210 1.35319 -1.08749 2.01346 2.01348 -1.16876 0.01949 3.13778 -3.08252 0.03577 -3.13782 -0.02100 -0.03730 3.07952 0.01945 3.13775 -3.08255 0.03575 -3.13779 -0.02097 -0.03729 3.07953 1.37947 -2.87311 -0.71215 -1.73877 0.29183 2.45279 -0.00646 -3.13984 3.11168 -0.02170 1.37948 -2.87311 -0.71215 -1.73878 0.29183 2.45278 -0.00645 -3.13983 3.11170 -0.02168 0.01014 3.13870 -3.10756 0.02099 -0.39685 1.70148 -2.50711 2.72003 -1.46483 0.60977 0.01015 3.13870 -3.10756 0.02099 -2.50675 -0.39649 1.70185 0.61014 2.72040 -1.46445 -0.02095 3.13794 3.11235 -0.01195 -0.02095 3.13794 3.11235 -0.01195 0.01917 -3.13971 -3.10927 0.01504 0.01916 -3.13971 -3.10928 0.01503 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -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 -0.00020 -0.00021 0.00010 0.00000 0.00005 0.00000 0.00005 0.00019 -0.00003 0.00019 -0.00003 0.00002 0.00008 0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00010 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 0.00017 0.00016 0.00010 -0.00023 -0.00024 0.00009 0.00017 0.00016 0.00010 -0.00023 -0.00024 0.00009 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00006 -0.00006 -0.00001 0.00006 -0.00006 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00002 -0.00012 0.00010 0.00011 -0.00003 -0.00012 -0.00007 0.00002 0.00011 -0.00003 0.00010 -0.00002 0.00007 -0.00014 -0.00002 0.00007 -0.00014 0.00015 0.00019 0.00019 0.00023 0.00003 0.00005 -0.00001 0.00002 -0.00004 -0.00032 0.00000 -0.00028 0.00003 0.00005 -0.00001 0.00002 -0.00004 -0.00032 0.00000 -0.00028 -0.00005 0.00011 -0.00014 -0.00008 0.00009 -0.00016 0.00003 0.00003 0.00006 0.00005 -0.00005 0.00011 -0.00014 -0.00008 0.00009 -0.00016 0.00003 0.00003 0.00006 0.00005 -0.00007 -0.00008 0.00020 0.00019 0.00144 0.00154 0.00143 0.00116 0.00125 0.00115 -0.00007 -0.00008 0.00020 0.00019 0.00144 0.00145 0.00154 0.00115 0.00116 0.00126 -0.00010 -0.00007 -0.00010 -0.00007 -0.00010 -0.00007 -0.00010 -0.00007 0.00012 0.00009 0.00013 0.00010 0.00012 0.00009 0.00013 0.00010 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00005 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0.00000 -0.00002 -0.00002 -0.00006 0.00010 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 -0.00004 0.00007 -0.00004 -0.00004 0.00007 -0.00004 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00002 0.00014 0.00019 0.00007 -0.00022 -0.00023 0.00010 0.00014 0.00019 0.00007 -0.00022 -0.00022 0.00010 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00008 -0.00006 -0.00003 0.00008 -0.00006 -0.00003 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00000 -0.00017 0.00012 0.00013 -0.00003 -0.00017 -0.00004 0.00000 0.00013 -0.00003 0.00013 -0.00001 0.00007 -0.00016 -0.00001 0.00007 -0.00016 0.00043 0.00033 0.00033 0.00023 -0.00016 -0.00019 -0.00006 -0.00009 0.00009 -0.00028 0.00000 -0.00038 -0.00016 -0.00019 -0.00006 -0.00009 0.00009 -0.00028 -0.00001 -0.00038 0.00010 0.00028 0.00007 0.00013 0.00031 0.00010 0.00014 0.00014 0.00011 0.00011 0.00010 0.00028 0.00007 0.00013 0.00031 0.00010 0.00014 0.00014 0.00011 0.00011 0.00007 -0.00002 0.00042 0.00034 0.00137 0.00150 0.00135 0.00100 0.00113 0.00098 0.00007 -0.00002 0.00042 0.00034 0.00136 0.00138 0.00152 0.00099 0.00101 0.00114 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00012 -0.00002 0.00002 0.00006 0.00010 -0.00002 0.00002 0.00006 0.00010 3.62335 3.62336 2.84642 2.70800 2.69977 2.70800 2.69977 2.85172 2.67367 2.85172 2.67367 2.68205 2.87337 2.68205 2.87337 2.08190 2.08163 2.08190 2.08163 2.66584 2.07154 2.66584 2.07154 2.66501 2.07299 2.66500 2.07299 2.07051 2.07051 2.08370 2.09230 2.08730 2.08730 2.08370 2.09230 1.70045 2.06654 2.12986 2.08608 2.06653 2.12986 2.08608 2.08847 2.09566 2.09883 2.08847 2.09566 2.09883 2.07666 2.13406 2.07220 2.07666 2.13407 2.07219 1.95457 1.81278 1.86049 1.95832 1.95843 1.91135 1.95458 1.81277 1.86049 1.95832 1.95844 1.91134 2.10118 2.08283 2.09914 2.10118 2.08283 2.09914 2.11877 2.07440 2.08993 2.11878 2.07440 2.08993 2.08725 2.09850 2.09730 2.08725 2.09850 2.09730 1.95442 1.94362 1.93010 1.87393 1.89055 1.86784 1.93010 1.95442 1.94361 1.89055 1.86783 1.87394 -0.79509 -2.91208 1.35298 -0.79504 -2.91203 1.35304 -1.08705 2.01379 2.01381 -1.16853 0.01933 3.13759 -3.08258 0.03567 -3.13773 -0.02128 -0.03731 3.07914 0.01929 3.13756 -3.08261 0.03566 -3.13770 -0.02125 -0.03730 3.07915 1.37957 -2.87283 -0.71208 -1.73864 0.29214 2.45289 -0.00633 -3.13971 3.11179 -0.02159 1.37957 -2.87283 -0.71208 -1.73865 0.29213 2.45288 -0.00632 -3.13970 3.11181 -0.02157 0.01021 3.13868 -3.10714 0.02133 -0.39547 1.70298 -2.50576 2.72103 -1.46370 0.61075 0.01021 3.13868 -3.10714 0.02133 -2.50538 -0.39510 1.70337 0.61113 2.72141 -1.46330 -0.02103 3.13782 3.11227 -0.01206 -0.02103 3.13782 3.11228 -0.01206 0.01915 -3.13969 -3.10921 0.01514 0.01914 -3.13970 -3.10922 0.01513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.002188 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.088600e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 8 9 3 4 6 5 7 8 10 9 11 12 16 13 17 18 19 20 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.9176 1.9176 1.5063 1.433 1.4286 1.433 1.4286 1.5089 1.4149 1.5089 1.4149 1.4193 1.5205 1.4193 1.5205 1.1017 1.1016 1.1017 1.1016 1.4107 1.0962 1.4107 1.0962 1.4103 1.097 1.4103 1.097 1.0957 1.0957 1.1027 1.1072 1.1046 1.1046 1.1027 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 2 2 5 2 2 8 3 3 9 2 2 12 3 3 13 1 1 1 4 4 18 1 1 1 5 5 20 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 6 6 6 28 28 29 7 7 7 31 31 32 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 4 18 19 18 19 19 5 20 21 20 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 97.4319 118.3981 122.0359 119.5255 118.398 122.036 119.5254 119.6623 120.0681 120.2561 119.6623 120.0681 120.256 118.9871 122.2687 118.7294 118.9871 122.2693 118.7289 111.9805 103.8538 106.5943 112.2162 112.2229 109.5064 111.9811 103.8537 106.5941 112.2161 112.223 109.5063 120.3902 119.3377 120.2704 120.3902 119.3377 120.2704 121.392 118.8578 119.7459 121.3922 118.8577 119.7459 119.5934 120.2331 120.166 119.5934 120.2331 120.166 111.9821 111.3611 110.5962 107.3609 108.3133 107.0211 110.5962 111.9826 111.3606 108.3129 107.0207 107.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 2 10 10 10 2 2 8 8 3 3 3 11 11 11 3 3 9 9 2 2 16 16 2 2 2 12 12 12 3 3 17 17 3 3 3 13 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 9 9 9 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 18 19 5 20 21 5 7 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 1 18 19 1 18 19 14 22 14 22 1 20 21 1 20 21 15 23 15 23 14 24 14 24 28 29 30 28 29 30 15 25 15 25 31 32 33 31 32 33 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 -45.555 -166.8538 77.5289 -45.552 -166.8509 77.5321 -62.3084 115.3627 115.3637 -66.9651 1.1169 179.7814 -176.6153 2.0492 -179.7838 -1.2033 -2.1372 176.4434 1.1144 179.7796 -176.6168 2.0484 -179.7823 -1.2015 -2.1366 176.4442 79.0379 -164.6172 -40.8034 -99.6241 16.7208 140.5346 -0.3702 -179.8997 178.2863 -1.2432 79.0381 -164.6169 -40.8033 -99.6246 16.7204 140.534 -0.3698 -179.8992 178.2874 -1.242 0.5812 179.8341 -178.0501 1.2028 -22.7376 97.4875 -143.6468 155.8465 -83.9285 34.9372 0.5813 179.8342 -178.0502 1.2027 -143.626 -22.717 97.5091 34.9583 155.8673 -83.9066 -1.2006 179.7905 178.3245 -0.6844 -1.2003 179.7905 178.3247 -0.6844 1.0984 -179.892 -178.148 0.8616 1.0978 -179.8923 -178.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.23619999999988 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.346510 0.000000 3.346512 1.481686 0.000000 2.711808 1.414637 2.491754 0.000000 2.711813 2.491749 1.414638 3.132993 0.000000 4.556332 1.408187 2.524102 2.439587 3.547886 0.000000 4.556337 2.524108 1.408187 3.547903 2.439586 3.250858 0.000000 1.822954 2.513434 2.865892 1.491216 3.047255 3.802588 3.844036 0.000000 1.822955 2.865887 2.513437 3.047245 1.491217 3.844021 3.802590 2.889266 0.000000 3.641537 2.438725 3.781859 1.400156 4.452222 2.812522 4.768387 2.506581 4.137299 0.000000 3.641549 3.781856 2.438726 4.452230 1.400156 4.768367 2.812521 4.137322 2.506580 5.809360 0.000000 5.153460 2.430822 3.802663 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74102 1.22739 0.97729 1.00822 1.07073 0.83554 1.80764 1.79631 1.79317 0.20967 0.21188 0.21166 0.81631 0.66579 0.63478 0.79496 0.54265 0.39867 1.17428 0.81365 0.74538 0.49447 0.90889 0.88823 0.83279 -0.08544 -0.00496 0.14419 1.17428 0.81365 0.74538 0.49448 0.90889 0.88822 0.83279 -0.08543 -0.00494 0.14419 1.17435 0.81377 0.75331 0.37958 0.92664 0.86300 0.81371 -0.08660 -0.12172 0.09351 1.17435 0.81377 0.75331 0.37958 0.92663 0.86300 0.81372 -0.08658 -0.12172 0.09347 1.17436 0.81378 0.75489 0.40314 0.92670 0.86269 0.80775 -0.13548 0.00675 0.08726 1.17436 0.81378 0.75489 0.40314 0.92670 0.86268 0.80776 -0.13551 0.00679 0.08726 1.17421 0.81408 0.70607 0.91647 0.93291 0.88569 0.87785 0.32234 0.16941 0.17797 1.17421 0.81408 0.70607 0.91648 0.93287 0.88571 0.87785 0.32226 0.16948 0.17797 1.17435 0.81400 0.75138 0.54543 0.92322 0.89121 0.81925 0.09875 0.18720 0.24157 1.17435 0.81400 0.75138 0.54543 0.92321 0.89121 0.81926 0.09872 0.18723 0.24157 1.17434 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-16.7901 0.0239 -748.2375 -563.7229 -396.5256 0.0122 -21.1564 -0.0227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.23619999999988 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534063 0.000000 3.534080 1.506266 0.000000 2.849559 1.433008 2.524973 0.000000 2.849571 2.524972 1.433009 3.151860 0.000000 4.758933 1.428624 2.567634 2.472301 3.611127 0.000000 4.758964 2.567635 1.428624 3.611123 2.472302 3.304152 0.000000 1.917562 2.543748 2.896286 1.508946 3.049961 3.851643 3.902307 0.000000 1.917566 2.896284 2.543748 3.049980 1.508946 3.902300 3.851643 2.881900 0.000000 3.744760 2.467187 3.830074 1.414859 4.482986 2.846337 4.850843 2.535783 4.140846 0.000000 3.744776 3.830073 2.467189 4.482976 1.414858 4.850854 2.846338 4.140811 2.535781 5.853031 0.000000 5.320628 2.453678 3.852514 2.823014 4.809260 1.419279 4.625642 4.331360 4.791406 2.437989 6.133891 0.000000 5.320662 3.852515 2.453678 4.809250 2.823012 4.625650 1.419280 4.791397 4.331358 6.133877 2.437988 5.990602 0.000000 4.918070 2.846593 4.352154 2.451795 5.173221 2.467456 5.265399 3.833478 4.905614 1.410690 6.564744 1.410253 6.635244 0.000000 4.918097 4.352156 2.846595 5.173208 2.451795 5.265414 2.467457 4.905585 3.833477 6.564735 1.410691 6.635254 1.410252 7.195828 0.000000 5.837280 2.583056 3.039516 3.884584 4.025652 1.520464 3.365456 5.124376 4.577056 4.365250 4.989045 2.529963 4.475120 3.841443 5.175333 0.000000 5.837325 3.039531 2.583063 4.025667 3.884589 3.365458 1.520464 4.577097 5.124385 4.989043 4.365250 4.475109 2.529957 5.175318 3.841439 3.357325 0.000000 2.429506 3.461420 3.966776 2.178946 4.130679 4.644317 4.879584 1.101707 3.823987 2.665984 5.158324 4.861688 5.765361 4.069652 5.900217 6.019892 5.388186 0.000000 2.469212 2.758617 2.618483 2.178917 2.841394 4.155082 3.297734 1.101562 3.164556 3.379233 3.668303 4.869620 4.022546 4.573011 4.196010 5.243523 4.010258 1.799352 0.000000 2.429509 3.966776 3.461419 4.130698 2.178944 4.879584 4.644313 3.823979 1.101707 5.158366 2.665979 5.765381 4.861681 5.900258 4.069647 5.388150 6.019895 4.678241 4.055090 0.000000 2.469212 2.618494 2.758618 2.841447 2.178918 3.297731 4.155078 3.164588 1.101562 3.668379 3.379229 4.022573 4.869612 4.196072 4.573006 4.010204 5.243528 4.055137 3.684622 1.799351 0.000000 3.861286 3.456877 4.697432 2.173321 5.200605 3.942413 5.719212 2.734573 4.698987 1.096208 6.526977 3.434406 6.940799 2.179622 7.298085 5.461023 5.873208 2.415400 3.669644 5.642583 4.318783 0.000000 3.861292 4.697430 3.456878 5.200594 2.173319 5.719225 3.942413 4.698941 2.734570 6.526979 1.096208 6.940817 3.434406 7.298100 2.179623 5.873210 5.461023 5.642529 4.318692 2.415394 3.669641 7.112064 0.000000 6.354205 3.443982 4.735920 3.919840 5.701378 2.172679 5.383862 5.427903 5.697980 3.431614 6.977240 1.096969 6.721818 2.174226 7.417918 2.705442 5.089865 5.939978 5.950225 6.609876 4.850284 4.340905 7.784270 0.000000 6.354244 4.735922 3.443982 5.701367 3.919838 5.383869 2.172679 5.697975 5.427902 6.977221 3.431613 6.721813 1.096969 7.417901 2.174226 5.089880 2.705430 6.609859 4.850269 5.939971 5.950217 7.784246 4.340905 7.381154 0.000000 5.750500 3.942236 5.447792 3.445102 6.241068 3.457043 6.337027 4.712908 5.870471 2.178777 7.640711 2.177664 7.717610 1.095669 8.291129 4.707265 6.149280 4.762566 5.511272 6.821550 5.109217 2.514985 8.344452 2.505146 8.476912 0.000000 5.750526 5.447794 3.942238 6.241052 3.445102 6.337045 3.457045 5.870436 4.712907 7.640699 2.178777 7.717623 2.177664 8.291129 1.095669 6.149301 4.707259 6.821500 5.109146 4.762560 5.511266 8.344433 2.514986 8.476934 2.505147 9.386325 0.000000 5.616504 2.737601 2.642631 4.142217 3.401853 2.186960 2.912521 5.150404 4.117354 4.899405 4.163764 3.428871 3.772124 4.622133 4.317282 1.102659 3.296518 6.154192 5.147005 4.798833 3.708482 5.974709 5.014211 3.733006 4.434338 5.567676 5.234893 0.000000 6.612439 3.172428 3.523361 4.446917 4.697503 2.182681 3.422947 5.665175 5.454329 4.898200 5.535197 3.021884 4.514409 4.323559 5.457422 1.107203 2.954573 6.515181 5.644012 6.301074 4.995953 5.979672 6.504822 3.055002 4.911098 5.126960 6.382226 1.780547 0.000000 6.457920 3.417360 4.003827 4.582579 4.814166 2.171043 4.439543 5.900981 5.136131 4.831021 5.790117 2.687502 5.482282 4.063592 6.076713 1.104553 4.439044 6.754058 6.154203 5.852976 4.394852 5.900766 6.576543 2.477646 6.095950 4.760601 7.016942 1.789213 1.778178 0.000000 6.457776 4.003697 3.417288 4.813944 4.582523 4.439469 2.171045 5.135906 5.900894 5.789863 4.831018 5.482149 2.687594 6.076496 4.063650 4.439104 1.104555 5.852705 4.394636 6.753993 6.154121 6.576254 5.900761 6.095857 2.477822 7.016710 4.760690 4.335820 3.939913 5.507075 0.000000 5.616605 2.642514 2.737556 3.401853 4.142205 2.912228 2.186964 4.117511 5.150377 4.163700 4.899430 3.771835 3.428926 4.317092 4.622184 3.296155 1.102658 4.799021 3.708734 6.154162 5.146911 5.014203 5.974737 4.434000 3.733081 5.234697 5.567742 3.551963 2.926057 4.335339 1.789208 0.000000 6.612638 3.523667 3.172575 4.697799 4.447009 3.423326 2.182675 5.454559 5.665331 5.535535 4.898177 4.514803 3.021710 5.457798 4.323427 2.954916 1.107204 6.301311 4.996124 6.515299 5.644223 6.505143 5.979648 4.911497 3.054706 6.382604 5.126771 2.926683 2.289310 3.940149 1.778175 1.780556 0.000000 0.5625541 0.4483387 0.2999186 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8973 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.13359519413 -1016.23786896620 -0.104273772066 -1016.42537782187 -0.187508855673 -1016.42658041945 -0.001202597581 -1016.43225476954 -0.005674350090 -1016.43281216924 -0.000557399702 -1016.43283917240 -0.000027003161 -1016.43284186459 -0.000002692185 -1016.43292697899 -0.000085114405 -1016.43292691217 0.000000066824 -1016.43292721131 -0.000000299136 -1016.43292748976 -0.000000278457 -1016.43292750019 -0.000000010427 -1016.43292750085 -0.000000000656 -1016.43292750090 -0.000000000054 -1016.43292750092 -0.000000000020 -1016.43292750 16 1.012938684779e+03 -4.993842192088e+03 1.658282731226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86543254e-04 -8.64889667e-01 6.64552513e-05 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 16 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 -0.000009793 0.056779539 -0.000002223 -0.000216054 0.001348124 0.000364877 0.000214795 0.001347002 -0.000364599 -0.006313825 -0.000599124 0.007755499 0.006315144 -0.000595743 -0.007755151 -0.002502962 -0.003940048 -0.002903167 0.002503513 -0.003938560 0.002901665 0.002853389 -0.013601094 0.021864641 -0.002847543 -0.013603819 -0.021863492 -0.003384008 0.003541003 0.001368795 0.003382292 0.003542806 -0.001369890 -0.001471924 -0.002837122 -0.002077887 0.001472156 -0.002835813 0.002077267 -0.012685488 0.000748865 0.001058346 0.012685463 0.000752708 -0.001057883 0.008979834 -0.007010324 -0.006729516 -0.008978943 -0.007013887 0.006729401 0.000731698 -0.000892697 -0.005558939 -0.001408854 0.000292635 -0.003309147 -0.000731882 -0.000893077 0.005559246 0.001408330 0.000293375 0.003308671 -0.001706486 0.004319201 0.002850643 0.001704528 0.004319002 -0.002850670 -0.002279234 -0.004180813 -0.003290028 0.002281235 -0.004180315 0.003290523 -0.004782652 0.000001390 0.000064299 0.004782570 0.000003110 -0.000064475 0.001738488 0.000726718 0.000499693 -0.000373234 -0.005308091 0.001636160 -0.003618158 -0.001002728 -0.003020918 0.003616158 -0.001000378 0.003022821 -0.001737618 0.000726563 -0.000500224 0.000379063 -0.005308409 -0.001634333 0.056779539 0.007763089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.44625658720 -1016.44626767331 -0.000011086102 -1016.44626752982 0.000000143486 -1016.44626770095 -0.000000171126 -1016.44626770696 -0.000000006012 -1016.44626770740 -0.000000000439 -1016.44626770751 -0.000000000113 -1016.44626770752 -0.000000000007 -1016.44626771 8 1.012000798644e+03 -4.947873112536e+03 1.635869665393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.067402 -9.922307 -9.922301 -9.917800 -9.917788 -9.917745 -9.917734 -9.915068 -9.914927 -9.905977 -9.905973 -9.903626 -9.903621 -9.902645 -9.902641 -9.890528 -9.890523 -7.667753 -5.691286 -5.686982 -5.676304 -0.799773 -0.773644 -0.734999 -0.708346 -0.708276 -0.674345 -0.674194 -0.624678 -0.615773 -0.611759 -0.570902 -0.547564 -0.515121 -0.513185 -0.507792 -0.457274 -0.434714 -0.434457 -0.426540 -0.403233 -0.387974 -0.380191 -0.378374 -0.374840 -0.368473 -0.362896 -0.362158 -0.359855 -0.343760 -0.332773 -0.324739 -0.320641 -0.315098 -0.311446 -0.306915 -0.294121 -0.285653 -0.275351 -0.230112 -0.214768 -0.214626 -0.207783 -0.179239 -0.056139 -0.047309 -0.037443 -0.024782 0.019573 0.033392 0.080210 0.087508 0.096415 0.098025 0.108374 0.119448 0.122411 0.131638 0.135440 0.136213 0.140376 0.142847 0.148762 0.155863 0.156109 0.167788 0.169520 0.177664 0.178709 0.186345 0.188663 0.204350 0.211570 0.221762 0.230281 0.238680 0.242534 0.242607 0.252884 0.261002 0.275332 0.277601 0.288704 0.291805 0.292766 0.301968 0.310321 0.318630 0.326260 0.337397 0.342972 0.366046 0.366833 0.369951 0.375830 0.378018 0.388362 0.392969 0.396634 0.399462 0.405381 0.413368 0.415029 0.425212 0.427271 0.432599 0.454459 0.455253 0.459059 0.465017 0.469566 0.486683 0.495489 0.511728 0.516286 0.536806 0.559621 0.563420 0.571909 0.581361 0.599882 0.615292 0.619929 0.626578 0.631078 0.638624 0.654459 0.664248 0.691945 0.709342 0.734969 0.751063 0.751962 0.772486 0.780900 0.832651 0.835507 0.895700 0.916324 0.926652 0.940637 0.966999 0.972088 0.979097 0.992204 1.008809 1.019375 1.049554 1.058321 1.087869 1.097881 1.111627 1.123877 1.126457 1.151707 1.156752 1.174446 1.192820 1.203534 1.235606 1.236243 1.248906 1.251034 1.297918 1.311665 1.330465 1.331449 1.462222 1.462681 5.163115 5.175822 5.238374 7.450696 22.297929 22.470192 22.548393 22.590088 22.604791 22.619285 22.625175 22.630123 22.640034 22.642842 22.687422 22.701087 22.713735 22.717788 22.798137 22.819989 191.691864 121.096271 15.955708 15.956436 15.954393 15.955463 15.953802 15.955237 15.953050 15.953751 15.955267 15.955652 15.954316 15.954845 15.954382 15.954879 15.955196 15.955820 18.393649 17.453958 17.460303 17.474456 1.449847 1.491351 1.550851 1.526434 1.529483 1.576154 1.751697 1.527825 1.478640 1.522710 1.773283 1.547598 1.482397 1.478415 1.544460 1.134785 1.107636 1.216148 1.116571 1.376286 1.373726 0.957147 1.180011 1.157920 0.989116 1.295708 1.252865 1.228847 1.190574 1.196661 1.219539 1.208628 1.389437 1.353942 1.384042 1.273799 1.483767 1.616551 1.232585 1.252662 1.244028 1.317373 1.862064 1.547426 1.494755 1.506524 1.493990 1.779052 1.971199 1.090311 1.534304 1.262740 1.472922 1.183128 1.150801 1.222317 1.178721 1.258185 1.084487 1.134776 1.194739 1.077902 1.041568 1.020500 1.158284 1.231795 1.314224 1.192554 1.203964 1.241937 1.422093 1.540683 1.067412 1.304757 0.941691 1.304631 1.376405 1.094626 1.190173 1.290254 1.530582 1.401750 1.495815 1.231075 1.340735 1.920235 1.452109 1.312677 1.669859 1.967391 2.475343 2.283146 1.814684 2.111245 1.453366 1.518465 1.951443 1.655940 2.304927 1.888280 1.908024 1.942185 2.237283 2.198402 1.695802 2.276677 1.980761 2.453599 2.021851 1.621300 1.710311 1.985033 2.198452 2.390266 1.731533 1.786399 2.161851 2.027066 2.244639 2.252333 2.641487 2.090233 3.107913 2.805462 3.049164 2.005652 2.567212 2.316964 2.045757 2.421552 2.308329 2.019986 2.571819 2.261346 2.357693 2.629499 2.895889 2.929557 2.923771 2.964236 2.869935 3.085224 2.803531 2.972505 3.133555 3.005685 3.045978 2.900969 2.640982 2.664517 2.734592 2.706906 2.644762 2.766420 2.771086 3.071486 2.745619 2.827295 2.997677 2.713461 2.810015 2.862133 2.957446 2.814568 2.732143 2.681841 2.976920 2.922420 13.839925 13.893098 13.872628 29.728486 57.411166 57.406750 57.410972 57.412070 57.409037 57.411836 57.400043 57.401831 57.391867 57.392706 57.391300 57.395245 57.403181 57.392594 57.378237 57.395433 495.216985 1.012000798644D+03 PT2602.400S 2018-04-25T03:41:48.000+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 S 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 0.256325 0.088520 0.088483 0.390444 0.390461 0.298161 0.298150 -0.976980 -0.976984 -0.446370 -0.446371 -0.386295 -0.386250 -0.241856 -0.241862 -0.844645 -0.844644 0.282665 0.284285 0.282665 0.284287 0.243918 0.243919 0.240388 0.240387 0.228070 0.228070 0.250143 0.230749 0.230639 0.230645 0.250151 0.230732 0.00000 -9.91774 -9.91773 -9.91507 -9.91493 -9.90598 -9.90597 -9.90363 -9.90362 -9.90265 -9.90264 -9.89053 -9.89052 -7.66775 -5.69129 -5.68698 -5.67630 -0.79977 -0.77364 -0.73500 -0.70835 -0.70828 -0.67435 -0.67419 -0.62468 -0.61577 -0.61176 -0.57090 -0.54756 -0.51512 -0.51319 -0.50779 -0.45727 -0.43471 -0.43446 -0.42654 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0.96700 0.97209 0.97910 0.99220 1.00881 1.01938 1.04955 1.05832 1.08787 1.09788 1.11163 1.12388 1.12646 1.15171 1.15675 1.17445 1.19282 1.20353 1.23561 1.23624 1.24891 1.25103 1.29792 1.31166 1.33046 1.33145 1.46222 1.46268 5.16312 5.17582 5.23837 7.45070 22.29793 22.47019 22.54839 22.59009 22.60479 22.61929 22.62517 22.63012 22.64003 22.64284 22.68742 22.70109 22.71373 22.71779 22.79814 22.81999 191.69186 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22730 0.97838 1.00789 1.07564 0.86575 1.80702 1.79398 1.79319 0.21024 0.21253 0.21215 0.80181 0.63086 0.62697 0.82794 0.53906 0.46477 1.17434 0.81371 0.74394 0.52452 0.89622 0.88099 0.82132 -0.09061 -0.01190 0.15238 1.17434 0.81371 0.74394 0.52453 0.89622 0.88098 0.82133 -0.09061 -0.01187 0.15236 1.17440 0.81382 0.75287 0.40932 0.91640 0.85688 0.80663 -0.10668 -0.12901 0.10955 1.17440 0.81382 0.75287 0.40932 0.91639 0.85688 0.80664 -0.10665 -0.12900 0.10951 1.17442 0.81383 0.75313 0.44035 0.91637 0.85511 0.79887 -0.12938 -0.00233 0.09395 1.17442 0.81383 0.75313 0.44035 0.91637 0.85509 0.79889 -0.12941 -0.00227 0.09394 1.17431 0.81409 0.70713 0.91519 0.93141 0.85912 0.86018 0.31446 0.16646 0.19685 1.17431 0.81409 0.70713 0.91519 0.93136 0.85915 0.86019 0.31439 0.16652 0.19686 1.17438 0.81402 0.75167 0.55546 0.91596 0.88803 0.81057 0.08830 0.18416 0.23986 1.17438 0.81402 0.75167 0.55546 0.91596 0.88802 0.81058 0.08827 0.18419 0.23986 1.17438 0.81403 0.75068 0.55498 0.91691 0.88067 0.81661 0.06515 0.18082 0.23367 1.17438 0.81403 0.75068 0.55498 0.91692 0.88066 0.81663 0.06517 0.18077 0.23366 1.17441 0.81413 0.75437 0.53425 0.93954 0.86970 0.79805 0.14126 0.05245 0.16561 1.17441 0.81413 0.75437 0.53425 0.93954 0.86969 0.79806 0.14127 0.05248 0.16559 1.17418 0.81427 0.72062 0.75339 0.93160 0.89557 0.90749 0.24036 0.19779 0.20062 1.17418 0.81427 0.72062 0.75338 0.93162 0.89556 0.90749 0.24040 0.19776 0.20062 0.51098 0.21970 0.50828 0.20202 0.51098 0.21970 0.50828 0.20202 0.51609 0.24507 0.51609 0.24507 0.51636 0.25086 0.51636 0.25086 0.51610 0.25768 0.51610 0.25768 0.50906 0.24375 0.50890 0.26052 0.51020 0.26354 0.51020 0.26354 0.50907 0.24374 0.50890 0.26053 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 S 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 0.183428 0.095075 0.095055 0.395818 0.395829 0.285694 0.285674 -0.939190 -0.939187 -0.422423 -0.422425 -0.387914 -0.387872 -0.243777 -0.243782 -0.835890 -0.835889 0.269316 0.289699 0.269315 0.289699 0.238838 0.238839 0.232786 0.232785 0.226222 0.226222 0.247188 0.230580 0.226261 0.226265 0.247197 0.230565 0.00000 2.07199089e-04 -9.31172299e-01 7.22596412e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -2.3668 0.0002 2.3668 -98.5770 -110.3087 -105.6899 0.0019 -0.8659 0.0003 6.2816 -5.4502 -0.8314 0.0019 -0.8659 0.0003 0.0023 -98.6610 0.0139 0.0066 -18.0360 0.0143 0.0029 -12.9739 -0.0010 -25.7916 -2426.5500 -2215.0489 -621.2303 -0.0118 -29.4020 -0.0314 0.0448 -31.8463 0.0302 -782.8270 -576.0713 -418.3768 0.0159 -24.4210 -0.0249 0 -1016.4462677 7.627E-9 2.203E-5 4.670191,-4.0520739,-0.6181171,0.0014432,-0.6437729,0.0001868 C01 [X(C16H16S1)] 0.0002072 -0.9311723 0.0000723 @ 0.000000018 -0.000043708 -0.000000057 0.000024454 0.000018337 0.000031422 -0.000024430 0.000018286 -0.000031281 -0.000043755 -0.000052063 -0.000015122 0.000043824 -0.000052018 0.000015245 -0.000017776 -0.000023021 0.000013250 0.000017685 -0.000022936 -0.000013309 0.000049767 0.000089042 0.000002460 -0.000049801 0.000089120 -0.000002507 0.000006481 0.000009404 0.000001386 -0.000006489 0.000009414 -0.000001388 0.000018703 0.000014596 0.000005037 -0.000018688 0.000014591 -0.000005058 -0.000014868 0.000006587 0.000002177 0.000014866 0.000006591 -0.000002228 0.000026821 -0.000025525 -0.000034914 -0.000026865 -0.000025526 0.000034843 -0.000008870 -0.000017952 -0.000004098 -0.000005161 -0.000009350 -0.000014353 0.000008822 -0.000017911 0.000004099 0.000005167 -0.000009294 0.000014347 0.000001765 0.000004135 -0.000000109 -0.000001796 0.000004167 0.000000118 -0.000002085 -0.000004333 0.000000436 0.000002107 -0.000004329 -0.000000450 -0.000000443 -0.000002998 0.000004133 0.000000444 -0.000002977 -0.000004126 -0.000001112 0.000007367 0.000006004 -0.000009239 0.000002736 -0.000003209 -0.000011628 0.000004709 0.000011115 0.000011611 0.000004770 -0.000011041 0.000001119 0.000007353 -0.000006045 0.000009351 0.000002737 0.000003223 224.23619999999988 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000282237 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3400.inp" -scrdir="/scratch/" chk=000282237-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282237 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000039 0.008683 0.002467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.884136e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.5563826367 210 484 210 64 64 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 33 33 33 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 0 224.23619999999988 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534064 0.000000 3.534080 1.506267 0.000000 2.849560 1.433009 2.524973 0.000000 2.849571 2.524973 1.433009 3.151860 0.000000 4.758934 1.428623 2.567634 2.472301 3.611127 0.000000 4.758964 2.567635 1.428624 3.611123 2.472301 3.304151 0.000000 1.917562 2.543749 2.896287 1.508947 3.049961 3.851643 3.902307 0.000000 1.917566 2.896284 2.543748 3.049980 1.508945 3.902299 3.851642 2.881899 0.000000 3.744760 2.467187 3.830074 1.414859 4.482986 2.846338 4.850843 2.535784 4.140846 0.000000 3.744776 3.830074 2.467189 4.482977 1.414858 4.850855 2.846339 4.140812 2.535781 5.853032 0.000000 5.320629 2.453678 3.852514 2.823014 4.809261 1.419279 4.625642 4.331361 4.791406 2.437989 6.133892 0.000000 5.320661 3.852515 2.453678 4.809250 2.823012 4.625650 1.419279 4.791396 4.331358 6.133877 2.437988 5.990601 0.000000 4.918070 2.846592 4.352154 2.451794 5.173221 2.467456 5.265398 3.833478 4.905613 1.410690 6.564744 1.410253 6.635243 0.000000 4.918096 4.352156 2.846594 5.173208 2.451795 5.265413 2.467457 4.905585 3.833476 6.564735 1.410690 6.635255 1.410252 7.195827 0.000000 5.837280 2.583056 3.039516 3.884584 4.025652 1.520464 3.365456 5.124377 4.577056 4.365250 4.989045 2.529963 4.475120 3.841443 5.175332 0.000000 5.837325 3.039531 2.583064 4.025667 3.884589 3.365458 1.520464 4.577097 5.124385 4.989043 4.365251 4.475109 2.529957 5.175318 3.841439 3.357325 0.000000 2.429506 3.461420 3.966776 2.178946 4.130679 4.644317 4.879584 1.101707 3.823987 2.665984 5.158325 4.861689 5.765361 4.069652 5.900217 6.019892 5.388187 0.000000 2.469212 2.758618 2.618483 2.178918 2.841393 4.155082 3.297734 1.101562 3.164556 3.379233 3.668303 4.869620 4.022546 4.573011 4.196009 5.243523 4.010258 1.799353 0.000000 2.429509 3.966776 3.461418 4.130699 2.178944 4.879584 4.644313 3.823979 1.101707 5.158366 2.665978 5.765382 4.861681 5.900257 4.069646 5.388150 6.019895 4.678241 4.055090 0.000000 2.469213 2.618494 2.758617 2.841447 2.178918 3.297731 4.155078 3.164588 1.101562 3.668379 3.379229 4.022573 4.869612 4.196072 4.573006 4.010204 5.243528 4.055137 3.684622 1.799350 0.000000 3.861286 3.456877 4.697432 2.173320 5.200605 3.942413 5.719212 2.734573 4.698987 1.096208 6.526977 3.434407 6.940798 2.179622 7.298085 5.461023 5.873208 2.415399 3.669644 5.642583 4.318783 0.000000 3.861292 4.697431 3.456878 5.200594 2.173320 5.719225 3.942413 4.698942 2.734570 6.526979 1.096207 6.940817 3.434405 7.298099 2.179622 5.873210 5.461023 5.642530 4.318692 2.415394 3.669641 7.112064 0.000000 6.354206 3.443981 4.735920 3.919839 5.701378 2.172679 5.383861 5.427903 5.697979 3.431614 6.977240 1.096968 6.721817 2.174227 7.417918 2.705442 5.089865 5.939978 5.950225 6.609876 4.850284 4.340905 7.784270 0.000000 6.354244 4.735922 3.443982 5.701367 3.919838 5.383868 2.172679 5.697975 5.427902 6.977221 3.431613 6.721813 1.096969 7.417900 2.174226 5.089879 2.705430 6.609859 4.850268 5.939971 5.950217 7.784246 4.340904 7.381154 0.000000 5.750501 3.942236 5.447793 3.445102 6.241068 3.457044 6.337027 4.712908 5.870471 2.178777 7.640712 2.177664 7.717609 1.095669 8.291129 4.707265 6.149280 4.762566 5.511272 6.821550 5.109217 2.514985 8.344452 2.505147 8.476912 0.000000 5.750526 5.447794 3.942238 6.241052 3.445102 6.337045 3.457045 5.870436 4.712907 7.640699 2.178777 7.717624 2.177664 8.291128 1.095669 6.149301 4.707259 6.821500 5.109146 4.762560 5.511266 8.344433 2.514985 8.476934 2.505146 9.386325 0.000000 5.616504 2.737600 2.642630 4.142217 3.401853 2.186960 2.912520 5.150404 4.117353 4.899405 4.163763 3.428872 3.772123 4.622133 4.317282 1.102660 3.296517 6.154192 5.147005 4.798833 3.708482 5.974709 5.014210 3.733006 4.434338 5.567676 5.234892 0.000000 6.612439 3.172428 3.523362 4.446917 4.697504 2.182681 3.422947 5.665176 5.454329 4.898200 5.535198 3.021884 4.514409 4.323559 5.457422 1.107203 2.954573 6.515181 5.644012 6.301074 4.995953 5.979672 6.504822 3.055001 4.911099 5.126960 6.382226 1.780547 0.000000 6.457920 3.417360 4.003827 4.582579 4.814167 2.171043 4.439543 5.900981 5.136131 4.831021 5.790118 2.687501 5.482281 4.063592 6.076713 1.104553 4.439044 6.754059 6.154203 5.852976 4.394852 5.900766 6.576544 2.477646 6.095950 4.760601 7.016943 1.789214 1.778178 0.000000 6.457776 4.003696 3.417288 4.813944 4.582522 4.439468 2.171044 5.135906 5.900893 5.789863 4.831018 5.482149 2.687593 6.076496 4.063650 4.439104 1.104554 5.852705 4.394636 6.753992 6.154121 6.576254 5.900760 6.095857 2.477822 7.016710 4.760690 4.335819 3.939914 5.507075 0.000000 5.616605 2.642513 2.737557 3.401853 4.142205 2.912228 2.186964 4.117511 5.150376 4.163700 4.899430 3.771834 3.428925 4.317092 4.622184 3.296156 1.102658 4.799021 3.708734 6.154162 5.146911 5.014202 5.974737 4.433999 3.733082 5.234697 5.567741 3.551963 2.926057 4.335339 1.789208 0.000000 6.612638 3.523667 3.172575 4.697800 4.447009 3.423326 2.182675 5.454560 5.665331 5.535535 4.898177 4.514804 3.021709 5.457798 4.323426 2.954916 1.107204 6.301311 4.996124 6.515298 5.644223 6.505143 5.979648 4.911497 3.054706 6.382605 5.126770 2.926683 2.289311 3.940149 1.778175 1.780556 0.000000 C16H16S 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 0 224.23619999999988 AuxInfo=1/0/N:16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33SC3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s1s4;s1s5;s4;s5;s6;s7;s10s12;s11s13;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5625541 0.4483387 0.2999186 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= 9591 NPrTT= 47990 LenC2= 8973 LenP2D= 29779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.16179569662 -1016.24938690876 -0.087591212140 -1016.43290894717 -0.183522038416 -1016.43866225749 -0.005753310317 -1016.44596213984 -0.007299882344 -1016.44622825027 -0.000266110438 -1016.44629668118 -0.000068430903 -1016.44630302244 -0.000006341262 -1016.44626786494 0.000035157503 -1016.44626737832 0.000000486615 -1016.44626819598 -0.000000817657 -1016.44626836847 -0.000000172496 -1016.44626838192 -0.000000013451 -1016.44626838429 -0.000000002364 -1016.44626838435 -0.000000000058 -1016.44626838437 -0.000000000023 -1016.44626838 16 1.012000730323e+03 -4.947872966422e+03 1.635869585077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139695. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 4.46D+02 9.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 9.09D+01 1.60D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.74D-01 6.27D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.76D-04 1.15D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.69D-08 1.77D-05. 12 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.01D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.59D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.240 0.000 194.471 -5.672 0.000 129.354 424.616 0.001 388.169 -17.268 0.000 245.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2512.100S 2018-04-25T03:52:23.000+02:00 -88.06741 -9.92231 -9.92230 -9.91780 -9.91779 -9.91775 -9.91774 -9.91507 -9.91493 -9.90598 -9.90597 -9.90363 -9.90362 -9.90265 -9.90264 -9.89053 -9.89052 -7.66776 -5.69129 -5.68699 -5.67631 -0.79977 -0.77365 -0.73500 -0.70834 -0.70828 -0.67434 -0.67419 -0.62468 -0.61577 -0.61176 -0.57090 -0.54756 -0.51512 -0.51319 -0.50779 -0.45728 -0.43472 -0.43446 -0.42654 -0.40323 -0.38797 -0.38019 -0.37838 -0.37484 -0.36847 -0.36289 -0.36216 -0.35986 -0.34376 -0.33277 -0.32474 -0.32064 -0.31510 -0.31145 -0.30691 -0.29412 -0.28565 -0.27535 -0.23011 -0.21477 -0.21462 -0.20778 -0.17924 -0.05614 -0.04731 -0.03744 -0.02478 0.01957 0.03339 0.08021 0.08751 0.09641 0.09802 0.10837 0.11945 0.12241 0.13164 0.13544 0.13621 0.14038 0.14284 0.14876 0.15586 0.15612 0.16778 0.16952 0.17767 0.17871 0.18635 0.18866 0.20435 0.21157 0.22176 0.23028 0.23869 0.24253 0.24261 0.25288 0.26101 0.27533 0.27760 0.28871 0.29181 0.29277 0.30195 0.31032 0.31863 0.32626 0.33739 0.34297 0.36604 0.36683 0.36995 0.37583 0.37802 0.38837 0.39297 0.39664 0.39945 0.40538 0.41335 0.41503 0.42521 0.42728 0.43260 0.45445 0.45526 0.45905 0.46502 0.46957 0.48668 0.49548 0.51172 0.51627 0.53680 0.55960 0.56343 0.57190 0.58136 0.59988 0.61529 0.61993 0.62658 0.63107 0.63862 0.65445 0.66424 0.69196 0.70933 0.73497 0.75107 0.75195 0.77249 0.78089 0.83268 0.83552 0.89570 0.91632 0.92666 0.94064 0.96700 0.97209 0.97911 0.99221 1.00881 1.01938 1.04956 1.05832 1.08787 1.09788 1.11163 1.12388 1.12646 1.15171 1.15676 1.17445 1.19283 1.20354 1.23561 1.23625 1.24891 1.25104 1.29792 1.31166 1.33046 1.33146 1.46222 1.46268 5.16313 5.17582 5.23837 7.45069 22.29793 22.47019 22.54839 22.59009 22.60479 22.61928 22.62518 22.63012 22.64004 22.64284 22.68742 22.70109 22.71373 22.71779 22.79814 22.81999 191.69186 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 S 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 0.183373 0.094932 0.094912 0.395757 0.395767 0.285815 0.285794 -0.939101 -0.939098 -0.422370 -0.422372 -0.387939 -0.387897 -0.243776 -0.243781 -0.835893 -0.835892 0.269308 0.289683 0.269307 0.289683 0.238833 0.238835 0.232791 0.232790 0.226223 0.226223 0.247200 0.230591 0.226256 0.226260 0.247209 0.230577 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 S C C C C C C C C C C C C C C C C 0.183373 0.094932 0.094912 0.395757 0.395767 0.285815 0.285794 -0.380110 -0.380108 -0.183536 -0.183537 -0.155149 -0.155107 -0.017553 -0.017558 -0.131845 -0.131846 0.00000 -4.93460517e-05 -9.31080623e-01 -1.90071012e-05 2.28240114e+02 2.40752147e-04 1.94470692e+02 -5.67184815e+00 1.04166012e-04 1.29353888e+02 -26.2701 -10.8514 -0.0020 -0.0015 -0.0012 6.1833 13.3416 68.6716 86.4010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.4113 68.3871 86.3890 101.6845 107.3999 160.8935 167.4684 227.0396 230.6692 231.2418 271.1290 315.5378 343.8474 350.7938 395.3105 420.8997 441.6722 496.5095 505.6830 516.7150 540.2502 555.3641 567.4122 574.7471 617.4113 639.1039 657.7307 730.3000 750.6929 773.5013 783.6476 802.2473 807.8209 861.3030 892.5805 911.3164 911.9259 948.9225 949.3640 978.9681 979.8156 992.7428 1013.4708 1019.3231 1045.5361 1046.3687 1088.2548 1099.1354 1130.1301 1148.6364 1178.0401 1178.8606 1230.3307 1235.8333 1245.3047 1252.4632 1257.8726 1263.3408 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