Gaussian 09 GINC-KIMIK2076 CBGUSER 000162451 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24652.inp" -scrdir="/scratch/" chk=000162451.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000162451 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 6 3 4 9 5 10 6 7 6 8 11 15 12 16 13 17 14 18 13 19 14 20 21 22 23 24 25 26 27 28 1.2114 1.447 1.4056 1.3835 1.4057 1.3837 1.4782 1.3802 1.4782 1.3802 1.3948 1.4866 1.3948 1.4866 1.4006 1.0848 1.4005 1.0848 1.4083 1.0875 1.4082 1.0875 1.0871 1.0871 1.0949 1.0948 1.0953 1.0954 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 1 1 4 4 4 11 5 5 12 2 2 13 3 3 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 9 9 5 10 10 6 7 7 6 8 8 4 5 5 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.1452 131.2549 119.5999 109.1439 131.2553 119.6009 107.6014 123.2992 129.0993 107.5997 123.2939 129.1064 126.7466 126.7435 106.5098 116.8866 122.6865 120.4269 116.8848 122.6825 120.4327 118.2535 121.6498 120.0967 118.249 121.6494 120.1016 120.8345 120.5935 118.572 120.8429 120.5825 118.5746 121.1262 119.5159 119.3579 121.1286 119.511 119.3605 110.5007 110.502 111.7459 109.3256 107.3185 107.3303 111.7457 110.5079 110.5032 107.3224 107.322 109.3214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 3 3 9 9 3 3 4 4 2 2 10 10 2 2 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 15 15 4 4 4 11 11 11 5 5 16 16 5 5 5 12 12 12 2 2 17 17 3 3 18 18 7 7 19 19 8 8 20 20 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 10 5 10 6 7 6 7 13 17 13 17 6 8 6 8 14 18 14 18 1 5 1 5 11 15 11 15 1 4 1 4 12 16 12 16 13 19 13 19 23 24 25 23 24 25 14 20 14 20 26 27 28 26 27 28 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 22 0.0043 -179.9945 -179.9626 0.0386 -0.0041 -179.9752 179.9674 -0.0037 179.9776 -0.0247 0.0135 -179.9888 -0.0027 179.9715 179.9963 -0.0296 -179.9782 0.0062 0.0231 -179.9925 179.9865 0.0024 -0.0446 179.9713 -0.0103 179.9997 -179.9748 0.0352 -179.9839 0.0002 0.0439 -179.9719 0.0149 -179.9908 179.9832 -0.0225 0.0144 -179.9941 -179.9954 -0.0038 -60.5817 60.5505 179.9922 119.4287 -119.4392 0.0026 0.0048 179.9959 -179.9896 0.0014 179.9986 -60.5658 60.5666 -0.0072 119.4283 -119.4392 -0.0095 -179.9983 179.9928 0.004 -0.0043 179.9838 -179.9889 -0.0009 -0.0049 179.984 -179.9966 -0.0077 -0.0101 -179.9982 179.9987 0.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6761 LenP2D= 23127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00943 0.00943 0.01054 0.01509 0.01676 0.01703 0.01719 0.01876 0.01878 0.01934 0.02009 0.02027 0.02029 0.02078 0.02079 0.02088 0.02094 0.02202 0.02204 0.02248 0.02253 0.06802 0.07214 0.07215 0.07412 0.15576 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16062 0.16347 0.22099 0.22256 0.23117 0.23500 0.24598 0.24920 0.24985 0.25000 0.25000 0.25000 0.25182 0.28457 0.33547 0.33826 0.34083 0.34199 0.34254 0.34260 0.34260 0.34302 0.34611 0.35099 0.35146 0.35157 0.35164 0.35417 0.35468 0.37892 0.38608 0.40708 0.43016 0.43049 0.43545 0.44607 0.45688 0.46099 0.47686 0.47716 0.48412 0.50055 0.81921 RFO step: Lambda=-1.64031043D-06. 1 2 0.00029551 0.00000023 0.00000020 0.00000018 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 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 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 2.39537 2.81115 2.69833 2.65331 2.69832 2.65331 2.84447 2.67157 2.84447 2.67157 2.69404 2.86229 2.69404 2.86229 2.68414 2.06962 2.68414 2.06962 2.67106 2.07165 2.67106 2.07165 2.07125 2.07125 2.08786 2.08786 2.08499 2.08499 2.08786 2.08786 1.89603 2.28297 2.10418 1.89603 2.28297 2.10418 1.89362 2.13324 2.25632 1.89362 2.13324 2.25632 2.21886 2.21886 1.84547 2.03275 2.13452 2.11592 2.03275 2.13452 2.11592 2.05900 2.12231 2.10187 2.05901 2.12231 2.10187 2.12181 2.07605 2.08532 2.12181 2.07606 2.08532 2.11538 2.08632 2.08148 2.11538 2.08632 2.08149 1.93872 1.93873 1.94041 1.84068 1.90108 1.90108 1.94041 1.93872 1.93873 1.90108 1.90109 1.84068 0.00001 3.14159 -3.14157 0.00001 0.00002 -3.14157 -3.14158 0.00001 3.14158 -0.00002 0.00000 3.14158 -0.00004 -3.14159 3.14157 0.00001 -3.14159 0.00001 -0.00001 3.14159 -3.14152 -0.00004 0.00008 3.14155 -0.00001 -3.14159 3.14158 0.00000 3.14153 0.00005 -0.00011 -3.14159 -0.00001 3.14157 -3.14156 0.00003 0.00000 -3.14159 3.14158 -0.00001 -1.02161 1.02137 3.14148 2.12000 -2.12020 -0.00010 0.00001 -3.14158 -3.14158 0.00002 3.14155 -1.02154 1.02144 -0.00005 2.12004 -2.12016 -0.00001 -3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 0.00048 -0.00007 0.00013 -0.00013 0.00013 -0.00013 -0.00045 -0.00006 -0.00045 -0.00006 -0.00006 -0.00017 -0.00006 -0.00017 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 -0.00008 0.00004 0.00003 -0.00008 0.00004 0.00003 -0.00002 -0.00005 0.00008 -0.00002 -0.00005 0.00008 -0.00010 -0.00010 0.00020 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00006 0.00005 -0.00005 -0.00005 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00005 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 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 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 0.00060 0.00033 -0.00008 -0.00015 -0.00008 -0.00015 -0.00056 0.00005 -0.00056 0.00005 0.00003 -0.00009 0.00003 -0.00009 0.00005 -0.00007 0.00005 -0.00006 -0.00018 -0.00001 -0.00018 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00020 -0.00020 0.00004 0.00004 -0.00014 -0.00002 0.00016 -0.00014 -0.00002 0.00016 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 -0.00013 -0.00013 0.00026 -0.00008 -0.00005 0.00013 -0.00008 -0.00005 0.00013 -0.00009 0.00002 0.00008 -0.00009 0.00002 0.00007 0.00009 -0.00033 0.00025 0.00009 -0.00033 0.00025 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00013 -0.00013 0.00012 -0.00059 0.00036 0.00035 0.00012 -0.00013 -0.00013 0.00036 0.00036 -0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00045 0.00000 0.00046 -0.00045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 -0.00045 0.00000 0.00045 -0.00045 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 0.00001 0.00026 -0.00026 0.00039 -0.00018 0.00039 -0.00018 -0.00105 -0.00013 -0.00105 -0.00013 -0.00013 -0.00048 -0.00013 -0.00048 0.00007 -0.00003 0.00007 -0.00004 0.00014 -0.00004 0.00014 -0.00003 -0.00012 -0.00012 -0.00007 -0.00007 0.00002 0.00002 -0.00007 -0.00007 -0.00015 0.00012 0.00003 -0.00015 0.00012 0.00003 -0.00011 -0.00018 0.00029 -0.00011 -0.00018 0.00029 -0.00026 -0.00026 0.00053 0.00016 0.00023 -0.00040 0.00016 0.00023 -0.00039 0.00007 0.00022 -0.00030 0.00007 0.00022 -0.00029 0.00001 0.00039 -0.00040 0.00001 0.00039 -0.00040 -0.00010 -0.00003 0.00013 -0.00010 -0.00003 0.00013 0.00014 0.00013 0.00013 0.00079 -0.00060 -0.00059 0.00012 0.00013 0.00013 -0.00059 -0.00059 0.00079 -0.00001 0.00005 -0.00006 0.00000 -0.00011 -0.00007 -0.00007 -0.00002 0.00005 0.00005 0.00000 -0.00001 0.00012 0.00005 0.00007 0.00000 -0.00006 -0.00004 0.00001 0.00002 -0.00023 0.00018 -0.00028 0.00013 0.00003 -0.00002 0.00008 0.00003 0.00023 -0.00018 0.00030 -0.00011 0.00000 0.00002 -0.00009 -0.00006 -0.00001 -0.00001 0.00004 0.00004 -0.00054 0.00061 0.00003 -0.00059 0.00056 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00058 0.00057 0.00002 -0.00056 0.00059 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00086 0.00007 0.00031 -0.00033 0.00031 -0.00032 -0.00161 -0.00007 -0.00161 -0.00007 -0.00010 -0.00056 -0.00010 -0.00056 0.00012 -0.00010 0.00011 -0.00010 -0.00004 -0.00005 -0.00005 -0.00005 -0.00012 -0.00012 -0.00003 -0.00003 -0.00018 -0.00018 -0.00003 -0.00003 -0.00029 0.00010 0.00019 -0.00029 0.00010 0.00019 -0.00010 -0.00025 0.00036 -0.00011 -0.00025 0.00036 -0.00039 -0.00039 0.00079 0.00009 0.00018 -0.00027 0.00009 0.00018 -0.00027 -0.00002 0.00024 -0.00022 -0.00002 0.00024 -0.00022 0.00009 0.00006 -0.00015 0.00010 0.00006 -0.00015 -0.00010 -0.00008 0.00018 -0.00010 -0.00009 0.00018 0.00001 0.00000 0.00025 0.00020 -0.00024 -0.00023 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00020 -0.00001 0.00005 -0.00007 -0.00001 -0.00010 -0.00007 -0.00005 -0.00002 0.00006 0.00006 0.00000 -0.00001 0.00012 0.00006 0.00007 0.00001 -0.00006 -0.00005 0.00000 0.00002 -0.00023 0.00017 -0.00026 0.00014 0.00003 -0.00002 0.00006 0.00002 0.00022 -0.00018 0.00029 -0.00011 0.00000 0.00002 -0.00008 -0.00006 -0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00016 0.00003 -0.00014 0.00011 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00013 0.00012 0.00002 -0.00011 0.00015 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 2.39623 2.81123 2.69863 2.65299 2.69863 2.65299 2.84286 2.67150 2.84286 2.67150 2.69395 2.86173 2.69395 2.86173 2.68426 2.06952 2.68426 2.06952 2.67102 2.07161 2.67102 2.07161 2.07113 2.07113 2.08783 2.08783 2.08481 2.08481 2.08783 2.08783 1.89574 2.28307 2.10437 1.89574 2.28307 2.10437 1.89352 2.13299 2.25668 1.89352 2.13299 2.25668 2.21846 2.21846 1.84626 2.03284 2.13470 2.11565 2.03284 2.13470 2.11565 2.05898 2.12255 2.10165 2.05898 2.12255 2.10165 2.12191 2.07611 2.08517 2.12191 2.07611 2.08516 2.11528 2.08624 2.08167 2.11528 2.08624 2.08167 1.93873 1.93873 1.94066 1.84088 1.90084 1.90085 1.94066 1.93873 1.93873 1.90084 1.90085 1.84088 0.00000 -3.14155 3.14155 0.00000 -0.00008 3.14154 3.14155 -0.00001 -3.14154 0.00004 0.00000 3.14158 0.00008 -3.14153 -3.14155 0.00002 3.14154 -0.00004 -0.00001 -3.14158 3.14144 0.00013 -0.00018 -3.14149 0.00002 3.14158 -3.14154 0.00002 -3.14144 -0.00013 0.00018 3.14149 -0.00002 3.14159 3.14155 -0.00003 0.00000 3.14158 -3.14157 0.00002 -1.02171 1.02153 3.14151 2.11986 -2.12009 -0.00011 0.00000 -3.14158 3.14158 -0.00001 3.14154 -1.02168 1.02156 -0.00003 2.11993 -2.12001 0.00001 3.14159 -3.14157 0.00001 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00001 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000079 0.001656 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461382e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 6 3 4 9 5 10 6 7 6 8 11 15 12 16 13 17 14 18 13 19 14 20 21 22 23 24 25 26 27 28 1.2676 1.4876 1.4279 1.4041 1.4279 1.4041 1.5052 1.4137 1.5052 1.4137 1.4256 1.5147 1.4256 1.5147 1.4204 1.0952 1.4204 1.0952 1.4135 1.0963 1.4135 1.0963 1.0961 1.0961 1.1048 1.1048 1.1033 1.1033 1.1048 1.1048 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 6 3 3 6 1 1 4 4 4 11 5 5 12 2 2 13 3 3 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 7 23 23 24 8 8 8 26 26 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 9 9 5 10 10 6 7 7 6 8 8 4 5 5 11 15 15 12 16 16 13 17 17 14 18 18 13 19 19 14 20 20 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.6344 130.8047 120.5609 108.6344 130.8047 120.5609 108.4967 122.2256 129.2778 108.4967 122.2255 129.2778 127.131 127.1312 105.7378 116.468 122.2988 121.2332 116.468 122.2988 121.2331 117.9722 121.5995 120.4283 117.9723 121.5995 120.4282 121.571 118.9491 119.4798 121.571 118.9493 119.4798 121.2024 119.5373 119.2603 121.2023 119.5374 119.2603 111.0806 111.0812 111.1774 105.4631 108.9239 108.9241 111.1776 111.0807 111.0809 108.9238 108.9242 105.4631 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 9 9 3 3 9 9 3 3 4 4 2 2 10 10 2 2 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 15 15 4 4 4 11 11 11 5 5 16 16 5 5 5 12 12 12 2 2 17 17 3 3 18 18 7 7 19 19 8 8 20 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 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 10 5 10 6 7 6 7 13 17 13 17 6 8 6 8 14 18 14 18 1 5 1 5 11 15 11 15 1 4 1 4 12 16 12 16 13 19 13 19 23 24 25 23 24 25 14 20 14 20 26 27 28 26 27 28 11 21 11 21 12 22 12 22 9 21 9 21 10 22 10 0.0004 -180.0003 180.0013 0.0006 0.0013 180.0012 180.0006 0.0004 -180.0007 -0.0014 0.0002 179.9995 -0.002 -179.9998 -180.0014 0.0008 180.0002 0.0003 -0.0006 -180.0004 180.0041 -0.0025 0.0043 -180.0023 -0.0006 180.0003 -180.0008 0.0001 -180.0039 0.0028 -0.0062 180.0004 -0.0007 179.9989 180.002 0.0016 0.0002 180.0001 -180.0007 -0.0009 -58.534 58.5204 179.9935 121.467 -121.4786 -0.0055 0.0005 -179.9995 180.0008 0.0009 179.9974 -58.53 58.5242 -0.003 121.4696 -121.4762 -0.0006 180.0002 -179.9999 0.0008 0.0003 -180.0003 180.0002 -0.0005 0.0004 -180.0004 180.0005 -0.0002 -0.0003 180.0004 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499310 0.000000 3.499310 1.447000 0.000000 2.407367 1.405646 2.324604 0.000000 2.407280 2.324661 1.405740 2.369000 0.000000 1.211400 2.327600 2.327600 1.478243 1.478184 0.000000 3.075084 2.451742 3.648564 1.380200 3.722622 2.581399 0.000000 3.075084 3.648564 2.451742 3.722631 1.380176 2.581399 5.045600 0.000000 4.754088 1.383510 2.578392 2.410622 3.682661 3.640597 2.847191 4.961218 0.000000 4.754216 2.578524 1.383651 3.682737 2.410837 3.640731 4.961356 2.847255 3.271700 0.000000 4.440918 2.783528 4.207058 2.364631 4.678002 3.792157 1.394774 6.053511 2.446252 5.337129 0.000000 4.440904 4.206944 2.783408 4.677904 2.364596 3.792108 6.053430 1.394783 5.336877 2.446105 6.877100 0.000000 5.120031 2.389635 3.793916 2.740849 4.661441 4.198897 2.437665 6.018376 1.400605 4.647102 1.408278 6.576608 0.000000 5.120030 3.793916 2.389635 4.661397 2.740924 4.198896 6.018376 2.437665 4.646995 1.400530 6.576726 1.408152 6.001000 0.000000 3.015540 3.823099 4.825400 2.516149 4.530164 3.117034 1.486589 5.695272 4.333759 6.195326 2.501099 6.888632 3.799904 7.098511 0.000000 3.015541 4.825400 3.823099 4.530203 2.516080 3.117034 5.695272 1.486589 6.195185 4.333823 6.888690 2.501180 7.098511 3.799904 5.990600 0.000000 5.656141 2.160105 2.911557 3.407473 4.225048 4.486905 3.931889 5.361796 1.084831 3.129534 3.426348 5.463657 2.159262 4.524140 5.418404 6.718418 0.000000 5.656261 2.911698 2.160228 4.225107 3.407677 4.487030 5.361937 3.931954 3.129600 1.084831 5.463929 3.426225 4.524266 2.159247 6.718559 5.418468 2.633900 0.000000 5.210687 3.870435 5.294026 3.363617 5.716065 4.720988 2.161504 7.082672 3.416899 6.416712 1.087528 7.949049 2.151958 7.664016 2.723163 7.837606 4.303718 6.501585 0.000000 5.210600 5.293927 3.870338 5.715956 3.363533 4.720893 7.082572 2.161412 6.416492 3.416785 7.949046 1.087547 7.663918 2.151889 7.837510 2.723108 6.501361 4.303637 9.016100 0.000000 6.201147 3.376378 4.712706 3.827862 5.687748 5.284775 3.414215 7.024921 2.154964 5.393052 2.160159 7.485978 1.087137 6.783195 4.660311 8.152955 2.480211 5.082136 2.461397 8.568048 0.000000 6.201147 4.712706 3.376378 5.687698 3.827937 5.284775 7.024921 3.414215 5.392961 2.154844 7.486102 2.160074 6.783195 1.087137 8.152955 4.660310 5.082026 2.480136 8.568144 2.461366 7.470400 0.000000 2.791899 4.173616 5.005688 2.840987 4.535979 3.112206 2.132798 5.584010 4.829361 6.371387 3.216854 6.829931 4.429654 7.162290 1.094898 5.728760 5.895688 6.976051 3.473161 7.723482 5.316283 8.227761 0.000000 2.791825 4.173475 5.005657 2.840777 4.536044 3.112215 2.132765 5.584332 4.829383 6.371361 3.216881 6.830272 4.429713 7.162454 1.094834 5.729217 5.895765 6.975947 3.473253 7.723920 5.316444 8.227964 1.786300 0.000000 4.098988 4.600250 5.744177 3.421381 5.574827 4.192002 2.148538 6.773339 4.843554 7.086359 2.605363 7.938972 4.011764 8.072746 1.095322 7.084466 5.904446 7.510213 2.363178 8.905929 4.675996 9.108039 1.764238 1.764320 0.000000 4.099088 5.744261 4.600323 5.574954 3.421414 4.192100 6.773437 2.148611 7.086300 4.843641 7.939130 2.605509 8.072834 4.011792 7.084566 1.095422 7.510143 5.904534 8.906122 2.363142 9.108125 4.676004 6.802818 6.803384 8.177900 0.000000 2.791961 5.005913 4.173678 4.536329 2.840885 3.112415 5.584567 2.132837 6.371596 4.829491 6.830594 3.216949 7.162811 4.429682 5.729375 1.094832 6.976219 5.895857 7.724281 3.473121 8.228353 5.316356 5.572874 5.279300 6.803437 1.764309 0.000000 2.791832 5.005553 4.173523 4.535909 2.840819 3.112106 5.583886 2.132780 6.370998 4.829502 6.829820 3.216962 7.162060 4.429754 5.728694 1.094833 6.975628 5.895848 7.723422 3.473186 8.227500 5.316429 5.278200 5.572689 6.802659 1.764307 1.786200 0.000000 1.0138284 0.4528682 0.3142893 -9.91570 -9.91387 -9.91385 -9.90882 -9.90880 -9.90550 -9.90548 -9.90031 -9.90030 -9.88210 -9.88209 -0.97640 -0.82777 -0.79144 -0.74346 -0.71906 -0.71026 -0.66247 -0.64322 -0.62256 -0.59267 -0.57525 -0.54607 -0.50629 -0.50121 -0.45840 -0.45332 -0.43933 -0.40934 -0.40422 -0.39691 -0.39626 -0.37916 -0.37870 -0.37646 -0.36814 -0.36059 -0.33903 -0.33779 -0.33465 -0.32347 -0.31563 -0.31315 -0.30806 -0.30315 -0.26171 -0.23515 -0.22744 -0.20537 -0.19693 -0.10861 -0.05985 -0.03144 0.00055 0.01970 0.09672 0.09806 0.10330 0.10868 0.12044 0.12295 0.13304 0.13473 0.13489 0.15021 0.15447 0.15951 0.16399 0.18727 0.18931 0.19282 0.20097 0.20724 0.21912 0.22120 0.23253 0.23912 0.24191 0.25344 0.26984 0.27388 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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 H 1S|2S|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 1.13242 0.85921 0.97114 0.85199 1.36176 1.09531 0.95263 0.38006 0.19239 0.34103 1.17428 0.81365 0.75818 0.38674 0.92929 0.94593 0.76933 -0.17598 -0.17443 0.21037 1.17428 0.81365 0.75817 0.38698 0.92926 0.94587 0.76929 -0.17590 -0.17446 0.21039 1.17421 0.81361 0.74668 0.46809 0.93508 0.92137 0.80801 -0.00019 -0.08862 0.23526 1.17421 0.81361 0.74669 0.46805 0.93510 0.92135 0.80800 -0.00022 -0.08871 0.23528 1.17449 0.81346 0.79234 0.29829 0.94964 0.88750 0.69690 0.48891 0.08867 0.17169 1.17435 0.81377 0.76190 0.36530 0.94050 0.93289 0.73558 -0.20676 -0.05721 0.17657 1.17435 0.81377 0.76190 0.36530 0.94051 0.93288 0.73558 -0.20673 -0.05720 0.17656 1.17430 0.81400 0.74985 0.54256 0.92623 0.95164 0.77134 0.09435 0.18765 0.23904 1.17430 0.81400 0.74985 0.54256 0.92623 0.95161 0.77133 0.09440 0.18765 0.23905 1.17436 0.81400 0.75314 0.54959 0.94242 0.91866 0.76911 0.19896 0.09906 0.25040 1.17436 0.81400 0.75314 0.54953 0.94242 0.91870 0.76913 0.19897 0.09905 0.25038 1.17441 0.81406 0.75930 0.50521 0.93317 0.93664 0.73907 0.03185 0.08428 0.23817 1.17441 0.81406 0.75930 0.50513 0.93320 0.93668 0.73911 0.03182 0.08423 0.23814 1.17413 0.81427 0.72540 0.69778 0.93207 0.89088 0.93925 0.21807 0.15116 0.24296 1.17413 0.81427 0.72539 0.69777 0.93203 0.89089 0.93927 0.21809 0.15117 0.24296 0.52103 0.22577 0.52103 0.22576 0.51976 0.23510 0.51975 0.23513 0.51995 0.24688 0.51995 0.24687 0.50951 0.23926 0.50953 0.23921 0.51636 0.25717 0.51632 0.25726 0.50953 0.23920 0.50953 0.23921 0.0001 2.4242 0.0019 2.4242 -76.1007 -89.9727 -96.0095 -0.0001 0.0008 -0.0010 11.2603 -2.6117 -8.6485 -0.0001 0.0008 -0.0010 0.0102 54.6200 -0.0107 -0.0030 3.1722 0.0246 -0.0001 -7.3686 0.0071 0.0051 -2808.2158 -1408.9995 -115.8713 0.0049 0.0070 0.0088 0.0053 -0.0041 0.0102 -683.7540 -593.8448 -260.2832 0.0272 0.0191 0.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606757 0.000000 3.606757 1.487599 0.000000 2.485142 1.427892 2.368389 0.000000 2.485143 2.368389 1.427891 2.400103 0.000000 1.267575 2.380822 2.380822 1.505226 1.505226 0.000000 3.166501 2.488059 3.721449 1.413734 3.788842 2.637940 0.000000 3.166504 3.721448 2.488058 3.788842 1.413734 2.637940 5.148395 0.000000 4.883316 1.404073 2.629492 2.459483 3.744839 3.716455 2.895707 5.048916 0.000000 4.883314 2.629489 1.404071 3.744837 2.459481 3.716452 5.048914 2.895705 3.322672 0.000000 4.561458 2.811390 4.276962 2.414047 4.752735 3.869454 1.425627 6.163254 2.468920 5.412864 0.000000 4.561460 4.276963 2.811391 4.752737 2.414048 3.869455 6.163255 1.425627 5.412867 2.468920 6.983398 0.000000 5.250577 2.420695 3.863023 2.796422 4.737361 4.281775 2.477961 6.124283 1.420386 4.718140 1.413463 6.674143 0.000000 5.250580 3.863023 2.420695 4.737362 2.796423 4.281776 6.124284 2.477962 4.718142 1.420387 6.674143 1.413465 6.092493 0.000000 3.087265 3.885683 4.919620 2.565386 4.611928 3.178085 1.514659 5.813988 4.410349 6.307612 2.562408 7.021714 3.867243 7.227845 0.000000 3.087268 4.919620 3.885682 4.611928 2.565386 3.178085 5.813988 1.514659 6.307614 4.410347 7.021713 2.562407 7.227844 3.867244 6.120018 0.000000 5.790845 2.186857 2.956372 3.462240 4.286330 4.566461 3.990827 5.442803 1.095193 3.168515 3.459257 5.526838 2.189210 4.582776 5.505435 6.825852 0.000000 5.790843 2.956369 2.186856 4.286328 3.462238 4.566459 5.442801 3.990825 3.168514 1.095194 5.526835 3.459257 4.582775 2.189209 6.825850 5.505434 2.660519 0.000000 5.317978 3.907520 5.371937 3.411623 5.793424 4.793976 2.178805 7.195625 3.454756 6.502880 1.096272 8.061894 2.173661 7.770381 2.762136 7.970876 4.354261 6.577463 0.000000 5.317981 5.371937 3.907520 5.793425 3.411625 4.793977 7.195626 2.178806 6.502883 3.454757 8.061894 1.096272 7.770382 2.173662 7.970877 2.762137 6.577466 4.354261 9.134853 0.000000 6.340050 3.416555 4.788910 3.892346 5.772229 5.376650 3.461025 7.137994 2.180329 5.468616 2.171102 7.587921 1.096057 6.878970 4.732838 8.290175 2.515420 5.144599 2.488686 8.680004 0.000000 6.340053 4.788909 3.416554 5.772229 3.892347 5.376650 7.137994 3.461026 5.468617 2.180331 7.587920 2.171104 6.878969 1.096057 8.290175 4.732839 5.144600 2.515420 8.680003 2.488688 7.569788 0.000000 2.821882 4.239595 5.093233 2.884440 4.601495 3.150231 2.172258 5.682519 4.918863 6.479955 3.299993 6.949077 4.517960 7.282886 1.104847 5.830657 5.995584 7.084875 3.541728 7.840008 5.413868 8.357638 0.000000 2.821712 4.239543 5.093143 2.884362 4.601368 3.150065 2.172264 5.682375 4.918864 6.479873 3.300065 6.948949 4.518010 7.282782 1.104846 5.830486 5.995584 7.084815 3.541848 7.839873 5.413944 8.357541 1.758489 0.000000 4.178008 4.660352 5.839742 3.473764 5.661007 4.259730 2.172320 6.897641 4.914242 7.197900 2.659274 8.075020 4.070747 8.202971 1.103331 7.222480 5.986450 7.614814 2.396571 9.043663 4.739592 9.245508 1.796860 1.796861 0.000000 4.178009 5.839742 4.660352 5.661007 3.473764 4.259730 6.897640 2.172321 7.197903 4.914242 8.075019 2.659275 8.202970 4.070750 7.222479 1.103329 7.614817 5.986450 9.043661 2.396575 9.245508 4.739596 6.914559 6.914402 8.324628 0.000000 2.821859 5.093204 4.239573 4.601461 2.884417 3.150174 5.682486 2.172260 6.479933 4.918854 6.949047 3.300009 7.282858 4.517967 5.830618 1.104847 7.084856 5.995574 7.839978 3.541762 8.357614 5.413884 5.636824 5.355319 6.914516 1.796859 0.000000 2.821738 5.093169 4.239561 4.601400 2.884383 3.150120 5.682405 2.172262 6.479897 4.918868 6.948975 3.300048 7.282805 4.518004 5.830522 1.104846 7.084836 5.995589 7.839898 3.541817 8.357562 5.413930 5.355391 5.636527 6.914446 1.796861 1.758490 0.000000 0.9710135 0.4377108 0.3028346 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6739 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.891691204100 -652.985776716335 -0.094085512235 -653.078806168079 -0.093029451744 -650.978971107384 2.099835060695 -652.910788398740 -1.931817291356 -653.143604101866 -0.232815703126 -653.154177541975 -0.010573440109 -653.157016679968 -0.002839137993 -653.157207119044 -0.000190439076 -653.157208571443 -0.000001452400 -653.157111870324 0.000096701119 -653.157111400628 0.000000469697 -653.157112118208 -0.000000717581 -653.157112142131 -0.000000023923 -653.157112152491 -0.000000010360 -653.157112153999 -0.000000001508 -653.157112153985 0.000000000014 -653.157112154025 -0.000000000040 -653.157112154 18 6.510518482322e+02 -3.535975781775e+03 1.223574044528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29224228e-05 9.53758306e-01 7.53286973e-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 8 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 0.000006667 -0.086804500 0.000005302 0.011154216 0.003722638 0.000020708 -0.011250311 0.003754971 -0.000032521 -0.012542580 0.001000337 0.000028773 0.012564855 0.001128957 0.000042409 0.000013653 0.053290250 -0.000047444 0.011207469 -0.009626700 -0.000031235 -0.011206241 -0.009631791 -0.000022265 -0.001054189 0.014474313 -0.000020944 0.001209272 0.014371324 0.000016910 0.012014186 0.019237566 0.000011983 -0.012082719 0.019110244 -0.000012359 0.010482687 -0.000267883 0.000012320 -0.010504585 -0.000183170 0.000013241 0.007054404 -0.008264076 0.000047858 -0.007146068 -0.008251054 0.000013110 -0.002197637 0.007079182 0.000001922 0.002198238 0.007076839 -0.000004268 0.005159464 -0.002816715 0.000001226 -0.005151962 -0.002805804 0.000006731 0.004315934 0.004239542 -0.000003288 -0.004322735 0.004234771 -0.000006423 -0.004571315 -0.006773253 0.001357646 -0.004572194 -0.006790764 -0.001390786 0.006127066 0.001529340 -0.000007679 -0.006064494 0.001533567 0.000002217 0.004579793 -0.006780562 -0.001398264 0.004579127 -0.006787571 0.001395122 0.086804500 0.012871260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.172466911234 -653.172473083654 -0.000006172419 -653.172446185997 0.000026897657 -653.172496007274 -0.000049821278 -653.172497675722 -0.000001668448 -653.172497742518 -0.000000066795 -653.172497770780 -0.000000028262 -653.172497771402 -0.000000000622 -653.172497771492 -0.000000000090 -653.172497771528 -0.000000000036 -653.172497772 10 6.498178726142e+02 -3.498214300222e+03 1.205427426465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.13253 0.85913 0.97590 0.87366 1.35448 1.05573 0.95308 0.39889 0.21597 0.35708 1.17435 0.81371 0.75474 0.44233 0.91108 0.93193 0.76227 -0.15475 -0.17428 0.21640 1.17435 0.81371 0.75474 0.44233 0.91108 0.93193 0.76227 -0.15475 -0.17428 0.21640 1.17430 0.81369 0.74347 0.51853 0.91768 0.90499 0.80043 -0.03088 -0.09935 0.24240 1.17430 0.81369 0.74347 0.51853 0.91768 0.90499 0.80043 -0.03088 -0.09935 0.24240 1.17461 0.81354 0.78686 0.37908 0.92829 0.86634 0.67878 0.42843 0.07452 0.18385 1.17444 0.81382 0.75935 0.42519 0.92100 0.91786 0.72366 -0.19452 -0.05819 0.18322 1.17444 0.81382 0.75935 0.42519 0.92100 0.91786 0.72366 -0.19452 -0.05819 0.18322 1.17435 0.81404 0.74888 0.56307 0.91407 0.94210 0.76711 0.08294 0.18004 0.24424 1.17435 0.81404 0.74888 0.56307 0.91407 0.94210 0.76711 0.08294 0.18004 0.24424 1.17440 0.81404 0.75293 0.55570 0.93388 0.90926 0.76553 0.18887 0.09003 0.25554 1.17440 0.81404 0.75293 0.55570 0.93388 0.90926 0.76553 0.18887 0.09003 0.25554 1.17444 0.81410 0.75897 0.51752 0.92462 0.93124 0.73680 0.03293 0.08110 0.24059 1.17444 0.81410 0.75897 0.51752 0.92462 0.93124 0.73680 0.03293 0.08110 0.24059 1.17418 0.81430 0.72392 0.71455 0.92650 0.87724 0.93422 0.21914 0.15398 0.24341 1.17418 0.81430 0.72392 0.71455 0.92650 0.87724 0.93422 0.21914 0.15398 0.24341 0.51576 0.23580 0.51576 0.23580 0.51552 0.24723 0.51552 0.24723 0.51554 0.25536 0.51554 0.25536 0.50494 0.24292 0.50494 0.24291 0.51242 0.26767 0.51242 0.26767 0.50494 0.24292 0.50494 0.24291 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 O 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 -0.176457 0.322220 0.322223 0.014743 0.014744 -0.314294 0.334164 0.334164 -0.430834 -0.430833 -0.440187 -0.440188 -0.212302 -0.212303 -0.781417 -0.781417 0.248442 0.248442 0.237247 0.237247 0.229101 0.229101 0.252142 0.252147 0.219908 0.219908 0.252142 0.252146 0.00000 -1.86901827e-06 1.02877143e+00 -4.24055063e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.6149 -0.0001 2.6149 -75.2092 -89.7680 -97.2477 0.0000 -0.0001 0.0004 12.1991 -2.3596 -9.8394 0.0000 -0.0001 0.0004 0.0015 56.8842 -0.0498 0.0006 3.5806 -0.0122 0.0007 -7.1089 -0.0179 -0.0004 -2886.9633 -1460.6737 -118.2618 0.0007 0.0062 0.0002 0.0302 0.0149 0.0175 -703.5130 -619.1569 -272.9609 0.0042 0.0040 0.0004 0 -653.1724978 9.797E-9 1.865E-4 9.0697073,-1.7543411,-7.3153661,-0.0000238,-0.0000453,0.0002845 C01 [X(C15H12O1)] -0.0000019 1.0287714 -0.0000424 @ -0.000000183 -0.000478423 -0.000005230 0.000026783 0.000227550 0.000000801 -0.000025436 0.000227117 0.000001200 -0.000233202 -0.000572669 -0.000004711 0.000232724 -0.000573576 -0.000008252 0.000000207 0.001241233 0.000016226 -0.000046189 -0.000050862 -0.000002492 0.000045668 -0.000050919 0.000000182 -0.000167096 -0.000088840 -0.000001005 0.000165417 -0.000086952 -0.000000281 -0.000020250 -0.000151526 0.000000705 0.000021079 -0.000150292 0.000000449 0.000108346 0.000071358 0.000001205 -0.000107943 0.000069882 0.000001041 -0.000089467 0.000175535 0.000000229 0.000090585 0.000175313 -0.000000241 0.000046677 -0.000019903 0.000000444 -0.000046626 -0.000020069 -0.000000038 -0.000014928 0.000044464 -0.000000243 0.000014759 0.000044283 -0.000000199 -0.000041885 -0.000020721 -0.000000423 0.000041811 -0.000020597 -0.000000370 0.000065795 0.000027780 0.000016524 0.000065635 0.000028406 -0.000016240 -0.000047977 -0.000051971 0.000000372 0.000047272 -0.000051814 -0.000000055 -0.000065830 0.000028165 -0.000016006 -0.000065747 0.000028050 0.000016407 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000162451 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5725.inp" -scrdir="/scratch/" chk=000162451-Freq.chk nprocshared=8 mem=21GB #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 000162451 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001242 0.000187 0.002115 0.000510 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.042089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.7965146432 184 432 184 55 55 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 28 28 28 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606756 0.000000 3.606756 1.487599 0.000000 2.485141 1.427892 2.368389 0.000000 2.485143 2.368389 1.427891 2.400103 0.000000 1.267575 2.380822 2.380821 1.505226 1.505227 0.000000 3.166502 2.488059 3.721449 1.413735 3.788842 2.637940 0.000000 3.166503 3.721449 2.488058 3.788842 1.413734 2.637940 5.148395 0.000000 4.883315 1.404073 2.629492 2.459483 3.744839 3.716455 2.895707 5.048916 0.000000 4.883313 2.629489 1.404071 3.744836 2.459481 3.716452 5.048914 2.895705 3.322672 0.000000 4.561457 2.811390 4.276963 2.414047 4.752736 3.869454 1.425626 6.163254 2.468921 5.412864 0.000000 4.561460 4.276964 2.811391 4.752737 2.414048 3.869455 6.163256 1.425628 5.412867 2.468920 6.983399 0.000000 5.250577 2.420694 3.863023 2.796422 4.737360 4.281775 2.477961 6.124283 1.420386 4.718140 1.413464 6.674143 0.000000 5.250579 3.863023 2.420695 4.737361 2.796423 4.281776 6.124284 2.477963 4.718141 1.420386 6.674143 1.413465 6.092492 0.000000 3.087265 3.885683 4.919620 2.565386 4.611928 3.178085 1.514659 5.813988 4.410349 6.307612 2.562408 7.021714 3.867243 7.227845 0.000000 3.087268 4.919621 3.885682 4.611928 2.565386 3.178085 5.813989 1.514659 6.307614 4.410347 7.021713 2.562408 7.227844 3.867245 6.120018 0.000000 5.790845 2.186858 2.956372 3.462240 4.286330 4.566462 3.990827 5.442803 1.095194 3.168515 3.459258 5.526838 2.189210 4.582776 5.505436 6.825852 0.000000 5.790843 2.956370 2.186856 4.286329 3.462238 4.566459 5.442801 3.990825 3.168514 1.095194 5.526836 3.459257 4.582775 2.189209 6.825850 5.505434 2.660519 0.000000 5.317977 3.907520 5.371937 3.411623 5.793424 4.793975 2.178805 7.195625 3.454757 6.502880 1.096272 8.061894 2.173661 7.770381 2.762137 7.970876 4.354261 6.577464 0.000000 5.317981 5.371938 3.907520 5.793425 3.411624 4.793977 7.195626 2.178806 6.502882 3.454756 8.061894 1.096272 7.770381 2.173662 7.970877 2.762137 6.577465 4.354260 9.134853 0.000000 6.340050 3.416554 4.788910 3.892346 5.772229 5.376649 3.461024 7.137993 2.180329 5.468616 2.171103 7.587921 1.096057 6.878969 4.732838 8.290175 2.515421 5.144599 2.488687 8.680004 0.000000 6.340052 4.788909 3.416555 5.772230 3.892347 5.376651 7.137994 3.461026 5.468617 2.180331 7.587920 2.171104 6.878969 1.096057 8.290175 4.732840 5.144600 2.515420 8.680004 2.488688 7.569788 0.000000 2.821882 4.239595 5.093232 2.884440 4.601495 3.150230 2.172258 5.682519 4.918863 6.479954 3.299993 6.949077 4.517960 7.282886 1.104847 5.830656 5.995584 7.084875 3.541729 7.840008 5.413868 8.357638 0.000000 2.821712 4.239543 5.093143 2.884362 4.601369 3.150066 2.172264 5.682375 4.918864 6.479873 3.300064 6.948949 4.518011 7.282782 1.104845 5.830486 5.995584 7.084816 3.541848 7.839873 5.413944 8.357541 1.758489 0.000000 4.178008 4.660352 5.839742 3.473764 5.661007 4.259730 2.172320 6.897641 4.914242 7.197900 2.659273 8.075021 4.070747 8.202971 1.103331 7.222481 5.986450 7.614814 2.396571 9.043663 4.739592 9.245509 1.796860 1.796861 0.000000 4.178009 5.839743 4.660352 5.661007 3.473765 4.259730 6.897641 2.172321 7.197903 4.914242 8.075019 2.659276 8.202971 4.070750 7.222479 1.103330 7.614817 5.986450 9.043661 2.396575 9.245509 4.739596 6.914559 6.914403 8.324629 0.000000 2.821859 5.093205 4.239573 4.601462 2.884417 3.150174 5.682486 2.172260 6.479933 4.918854 6.949047 3.300010 7.282858 4.517968 5.830618 1.104847 7.084856 5.995574 7.839978 3.541762 8.357614 5.413885 5.636823 5.355319 6.914516 1.796859 0.000000 2.821737 5.093169 4.239560 4.601400 2.884383 3.150120 5.682406 2.172262 6.479897 4.918867 6.948975 3.300048 7.282805 4.518004 5.830522 1.104845 7.084836 5.995589 7.839897 3.541817 8.357561 5.413931 5.355390 5.636527 6.914446 1.796862 1.758489 0.000000 C15H12O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s4;s5;s2;s3;s7;s8;s9s11;s10s12;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9710136 0.4377108 0.3028346 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= 7260 NPrTT= 37500 LenC2= 6739 LenP2D= 22923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.38D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.923328340959 -653.007406120240 -0.084077779281 -653.060647700993 -0.053241580752 -652.644830377820 0.415817323173 -653.139112221293 -0.494281843473 -653.171398080709 -0.032285859416 -653.172510336816 -0.001112256107 -653.172589463677 -0.000079126861 -653.172606634363 -0.000017170686 -653.172497399586 0.000109234776 -653.172495679301 0.000001720285 -653.172497736187 -0.000002056887 -653.172497708399 0.000000027789 -653.172497769994 -0.000000061595 -653.172497770918 -0.000000000925 -653.172497770986 -0.000000000068 -653.172497771003 -0.000000000016 -653.172497771007 -0.000000000004 -653.172497771 18 6.498178714256e+02 -3.498214328801e+03 1.205427444961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137484. IVT= 123054 IEndB= 123054 NGot= 2818572288 MDV= 2673600525 LenX= 2673600525 LenY= 2673566228 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022773. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 7.41D+02 1.69D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.89D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 1.05D+00 1.68D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 7.81D-04 3.66D-03. 63 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 9.19D-08 4.43D-05. 14 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 9.22D-12 3.84D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 3.84D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.992 0.000 189.662 0.001 0.004 71.281 496.724 0.000 446.409 0.002 0.012 111.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.100S Tue Sep 5 06:54:58 2017 -18.75575 -9.98691 -9.93058 -9.93057 -9.92537 -9.92523 -9.92039 -9.92038 -9.91649 -9.91648 -9.91256 -9.91255 -9.91222 -9.91220 -9.88871 -9.88870 -0.94552 -0.81564 -0.78189 -0.73488 -0.71291 -0.70396 -0.65933 -0.64010 -0.62005 -0.59035 -0.56942 -0.54160 -0.50532 -0.50156 -0.45395 -0.45012 -0.43629 -0.40859 -0.39717 -0.39308 -0.39186 -0.37791 -0.37488 -0.36995 -0.36541 -0.35138 -0.34145 -0.34067 -0.32467 -0.32363 -0.31766 -0.31207 -0.31057 -0.30212 -0.25966 -0.23314 -0.22598 -0.20657 -0.20044 -0.11518 -0.06531 -0.03850 -0.00764 0.00926 0.09045 0.09223 0.09879 0.10488 0.10692 0.11925 0.12039 0.12824 0.12928 0.14268 0.14755 0.15984 0.16506 0.17985 0.18032 0.18491 0.19145 0.19582 0.21024 0.21268 0.22574 0.23366 0.24215 0.25291 0.26236 0.26248 0.26954 0.27088 0.27256 0.28965 0.29536 0.30860 0.31238 0.31469 0.32215 0.33517 0.33725 0.34220 0.35209 0.36156 0.36853 0.37534 0.37598 0.37716 0.38113 0.38519 0.39460 0.39656 0.40867 0.41566 0.42472 0.43074 0.44789 0.45625 0.45812 0.46333 0.46876 0.51313 0.51824 0.53930 0.55185 0.55582 0.55856 0.56757 0.58299 0.59357 0.60089 0.61901 0.62334 0.64666 0.66215 0.70795 0.70964 0.73834 0.78393 0.82443 0.83131 0.85461 0.86523 0.89176 0.90034 0.91703 0.92752 0.95298 0.97455 0.97598 0.98963 1.00178 1.07158 1.08000 1.09138 1.09345 1.12377 1.13032 1.13426 1.16004 1.16518 1.17267 1.19625 1.23362 1.23607 1.27116 1.28515 1.31443 1.35360 1.42056 1.45617 1.74084 22.25295 22.45284 22.52106 22.57838 22.58288 22.61502 22.62617 22.63590 22.64393 22.67806 22.71568 22.71802 22.74249 22.79255 22.81964 41.56792 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 O 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 -0.176457 0.322221 0.322223 0.014743 0.014744 -0.314294 0.334164 0.334163 -0.430833 -0.430833 -0.440187 -0.440188 -0.212302 -0.212303 -0.781416 -0.781417 0.248442 0.248441 0.237247 0.237247 0.229101 0.229101 0.252141 0.252148 0.219908 0.219908 0.252142 0.252147 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 O C C C C C C C C C C C C C C C -0.176457 0.322221 0.322223 0.014743 0.014744 -0.314294 0.334164 0.334163 -0.182392 -0.182392 -0.202941 -0.202941 0.016799 0.016798 -0.057220 -0.057220 0.00000 1.98183912e-06 -1.02877224e+00 -4.23538195e-05 2.51991603e+02 -1.99908755e-05 1.89661530e+02 1.17332052e-03 3.85898560e-03 7.12810686e+01 -7.4999 -0.0007 -0.0005 0.0004 4.8435 7.2424 75.3185 80.8604 97.2111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.2750 80.8551 97.1861 103.5397 143.0422 160.9262 214.0654 226.1619 256.1954 277.1852 304.9049 337.5810 434.5566 441.1569 471.3682 496.0553 509.8162 511.9269 564.5334 606.0182 606.9507 655.7721 677.4771 753.2363 760.0394 787.4284 789.5758 822.5660 849.9978 898.3711 909.0735 915.0249 925.5544 985.0900 987.1940 991.6914 1015.3651 1040.3826 1042.6911 1061.5268 1074.6847 1142.9901 1150.5951 1171.9197 1185.0315 1209.6955 1248.6140 1262.0162 1292.4287 1363.2171 1388.6375 1402.3860 1403.0667 1415.1901 1440.4399 1456.7936 1457.0751 1458.9206 1466.7123 1475.9010 1486.1325 1575.9540 1600.6445 1610.8677 1614.2644 1623.2613 2988.4291 2988.4923 3069.0791 3069.4628 3092.2707 3092.6086 3124.1052 3124.8433 3137.3514 3139.7251 3156.3707 3157.9594 2.0330 4.6099 1.1289 1.3040 4.6080 3.6578 3.1891 3.0057 4.6567 4.9931 3.8447 4.6343 4.4022 5.1995 4.1946 3.3141 4.7358 3.4650 6.2515 3.4774 6.6738 6.6426 3.7519 1.6749 6.5092 1.2606 5.9509 2.1794 6.8645 5.4909 1.3373 1.5085 2.7326 1.3716 1.3562 1.6296 2.3250 1.5740 1.6065 2.1164 1.9240 2.8638 2.0660 1.3934 1.2481 4.9629 1.9760 1.7801 3.0702 5.9448 2.7139 1.2610 1.3139 2.0538 2.4303 1.0444 1.0444 2.2597 1.2524 2.3646 1.7994 9.0548 8.1514 7.3356 6.7499 9.5352 1.0365 1.0365 1.0959 1.0959 1.1012 1.1012 1.0858 1.0860 1.0919 1.0920 1.0992 1.0991 0.0068 0.0178 0.0063 0.0082 0.0556 0.0558 0.0861 0.0906 0.1801 0.2260 0.2106 0.3112 0.4898 0.5962 0.5491 0.4805 0.7252 0.5350 1.1739 0.7524 1.4485 1.6830 1.0146 0.5599 2.2154 0.4605 2.1858 0.8688 2.9221 2.6110 0.6511 0.7441 1.3792 0.7842 0.7787 0.9442 1.4123 1.0038 1.0291 1.4051 1.3092 2.2043 1.6115 1.1276 1.0326 4.2790 1.8150 1.6704 3.0216 6.5090 3.0834 1.4611 1.5239 2.4235 2.9710 1.3059 1.3064 2.8337 1.5874 3.0348 2.3414 13.2501 12.3047 11.2152 10.3632 14.8033 5.4539 5.4541 6.0817 6.0836 6.2042 6.2054 6.2438 6.2481 6.3326 6.3422 6.4519 6.4578 0.0000 4.7004 2.5586 0.0000 0.0678 0.3974 2.2274 0.0000 5.1666 0.0000 0.0972 0.0992 3.3726 0.1593 2.0731 0.0000 1.9581 2.0253 0.0007 0.0000 0.0060 4.3854 12.6036 0.0000 0.7312 118.5225 16.7717 0.0000 0.9981 29.7240 1.8225 0.0000 3.0742 0.0000 1.2744 1.6875 0.4018 0.0000 20.4842 4.3397 1.0354 10.2900 20.3970 16.9583 0.1286 57.4000 0.0764 26.0518 1.6830 0.7831 0.2599 51.2612 2.4769 1.6427 1.2254 0.0000 26.9576 1.4769 14.7560 54.7224 3.6108 121.6623 144.3341 1.0171 26.2617 91.8766 14.9301 17.1130 0.0001 18.6814 57.7668 1.3631 0.0084 4.2454 27.8391 7.1895 39.7271 28.6034 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.16 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