Gaussian 09 GINC-KIMIK2024 CBGUSER 000136041 EM64L-G09RevD.01 10-Jul-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 200.14859999999993 0 1 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14007.inp" -scrdir="/scratch/" chk=000136041.chk nprocshared=4 mem=7GB #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 000136041 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 4 5 6 17 7 8 18 7 9 8 10 11 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.5171 1.4508 1.4507 1.5111 1.511 1.0939 1.511 1.511 1.0939 1.4111 1.3857 1.4111 1.3858 1.3858 1.3857 1.3965 1.0847 1.3964 1.0848 1.3964 1.0848 1.3965 1.0847 1.404 1.0867 1.4039 1.0868 1.0867 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 3 3 3 4 4 4 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 16 16 16 3 4 5 6 17 6 17 17 7 8 18 8 18 18 7 9 9 8 10 10 5 11 11 6 12 12 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 110.7968 110.7964 105.6475 105.651 109.082 110.188 112.8732 112.8799 105.6526 105.6509 109.08 110.1934 112.8701 112.8753 112.0791 127.0622 120.8586 112.0896 127.0582 120.852 112.0882 127.069 120.8427 112.0802 127.0669 120.8528 118.3857 121.195 120.4193 118.3892 121.1919 120.4188 118.3994 121.1839 120.4167 118.3816 121.193 120.4254 120.7612 119.7074 119.5314 120.7572 119.7116 119.5313 120.7526 119.7081 119.5393 120.7672 119.6945 119.5383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 6 6 17 17 1 1 5 5 17 17 2 2 8 8 18 18 2 2 7 7 18 18 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 5 5 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 5 6 17 7 8 18 7 9 7 9 7 9 8 10 8 10 8 10 5 11 5 11 5 11 6 12 6 12 6 12 4 11 4 11 13 19 13 19 4 12 4 12 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -0.0113 58.4021 -58.3838 -179.9958 -58.39 58.4042 -179.9903 -59.2243 120.9137 54.4469 -125.4151 -178.3444 1.7935 59.226 -120.91 -54.443 125.4209 178.3521 -1.784 59.2378 -120.9013 -54.4386 125.4223 178.357 -1.7821 -59.2335 120.9034 54.4439 -125.4192 -178.3545 1.7824 -0.0081 -179.8788 179.8637 -0.007 179.8544 -0.0921 0.0033 -179.9432 -0.0012 179.8716 -179.8747 -0.0019 -179.8478 0.0954 0.0054 179.9485 -179.8478 0.109 0.0021 179.9589 179.8441 -0.0958 -0.0082 -179.9481 0.0051 -179.9795 179.952 -0.0326 0.0013 179.9822 -179.9423 0.0386 0.0064 179.9799 -179.9508 0.0227 0.0148 -179.9779 179.9552 -0.0375 -0.0102 -179.9837 179.9745 0.0009 -0.0116 179.9811 -179.9925 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6388 LenP2D= 22229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01159 0.01254 0.01309 0.01498 0.01548 0.01983 0.02074 0.02075 0.02101 0.02102 0.02106 0.02106 0.02179 0.02207 0.02210 0.02210 0.02217 0.02267 0.02272 0.04120 0.04697 0.07123 0.07985 0.08442 0.12064 0.12224 0.12310 0.15945 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.18131 0.18659 0.20753 0.21998 0.21998 0.22267 0.22612 0.23417 0.24507 0.24578 0.28794 0.29409 0.29798 0.33614 0.34367 0.34394 0.34975 0.35182 0.35190 0.35197 0.35290 0.35418 0.35424 0.35430 0.35992 0.36851 0.39781 0.42716 0.42752 0.43436 0.44832 0.45894 0.46151 0.47301 0.47303 0.47698 0.52959 RFO step: Lambda=-7.93957140D-07. 1 2 0.00023316 0.00000006 0.00000199 0.00000199 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 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 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 2.93649 2.90453 2.90455 2.86163 2.86164 2.08337 2.86163 2.86163 2.08337 2.68718 2.65629 2.68718 2.65629 2.65629 2.65629 2.67844 2.07121 2.67844 2.07121 2.67844 2.07121 2.67844 2.07121 2.67339 2.07022 2.67339 2.07022 2.07022 2.07022 1.90287 1.90288 1.85487 1.85486 1.78889 1.93618 2.00472 2.00471 1.85485 1.85486 1.78889 1.93619 2.00472 2.00472 1.95461 2.22352 2.10406 1.95461 2.22352 2.10406 1.95461 2.22352 2.10406 1.95461 2.22351 2.10406 2.07679 2.10550 2.10089 2.07679 2.10551 2.10089 2.07679 2.10550 2.10089 2.07679 2.10550 2.10089 2.10217 2.09136 2.08964 2.10217 2.09136 2.08964 2.10217 2.09137 2.08964 2.10217 2.09137 2.08964 0.00002 1.03174 -1.03176 3.14158 -1.03176 1.03174 3.14158 -1.06538 2.02785 0.94360 -2.24635 -3.03000 0.06323 1.06538 -2.02785 -0.94360 2.24635 3.02999 -0.06324 1.06537 -2.02786 -0.94360 2.24636 3.02998 -0.06325 -1.06538 2.02786 0.94359 -2.24636 -3.02999 0.06325 0.00000 3.09698 -3.09699 0.00000 -3.10887 0.03296 -0.01935 3.12248 0.00001 -3.09698 3.09699 0.00000 3.10886 -0.03296 0.01935 -3.12248 3.10887 -0.03295 0.01935 -3.12247 -3.10888 0.03295 -0.01936 3.12247 0.01933 -3.12678 -3.12250 0.01458 -0.01933 3.12678 3.12250 -0.01458 -0.01933 3.12678 3.12249 -0.01458 0.01934 -3.12678 -3.12249 0.01458 0.00000 3.13708 -3.13708 0.00000 -0.00001 -3.13708 3.13708 0.00001 -0.00048 0.00003 0.00003 0.00007 0.00007 -0.00001 0.00007 0.00007 -0.00001 -0.00001 0.00010 -0.00001 0.00011 0.00011 0.00011 0.00005 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 0.00002 0.00009 0.00002 0.00009 0.00002 0.00002 0.00002 0.00007 0.00007 -0.00002 -0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00210 -0.00001 -0.00001 0.00021 0.00020 -0.00014 0.00020 0.00020 -0.00014 -0.00010 0.00009 -0.00010 0.00009 0.00009 0.00009 -0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00014 0.00000 0.00014 0.00000 0.00000 0.00000 0.00033 0.00033 -0.00018 -0.00018 0.00089 0.00016 -0.00031 -0.00031 -0.00018 -0.00018 0.00089 0.00016 -0.00031 -0.00031 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00013 -0.00014 0.00000 0.00014 -0.00014 0.00000 0.00013 -0.00014 0.00000 0.00013 -0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00025 0.00028 0.00000 0.00004 -0.00056 -0.00052 -0.00025 -0.00028 0.00000 -0.00004 0.00056 0.00052 -0.00024 -0.00028 0.00000 -0.00004 0.00056 0.00052 0.00024 0.00028 0.00000 0.00004 -0.00056 -0.00052 0.00000 0.00003 -0.00004 0.00000 0.00034 0.00027 0.00038 0.00031 0.00000 -0.00003 0.00004 0.00000 -0.00034 -0.00027 -0.00038 -0.00031 -0.00034 -0.00027 -0.00038 -0.00031 0.00034 0.00027 0.00038 0.00031 -0.00038 -0.00035 -0.00031 -0.00028 0.00038 0.00035 0.00031 0.00029 0.00038 0.00035 0.00031 0.00028 -0.00037 -0.00035 -0.00031 -0.00029 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00074 0.00029 0.00029 0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 0.00010 0.00014 0.00010 0.00013 0.00013 0.00014 0.00006 0.00003 0.00006 0.00003 0.00006 0.00003 0.00006 0.00003 0.00009 0.00004 0.00009 0.00004 0.00004 0.00004 0.00014 0.00014 0.00000 0.00001 -0.00039 -0.00019 0.00025 0.00025 0.00001 0.00001 -0.00039 -0.00019 0.00025 0.00025 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 -0.00001 -0.00010 0.00011 0.00000 0.00011 -0.00010 0.00000 0.00019 -0.00016 0.00010 -0.00025 0.00053 0.00018 -0.00018 0.00016 -0.00009 0.00025 -0.00052 -0.00018 -0.00019 0.00016 -0.00010 0.00024 -0.00052 -0.00018 0.00019 -0.00016 0.00011 -0.00024 0.00053 0.00018 0.00000 -0.00032 0.00032 0.00000 -0.00051 0.00036 -0.00088 -0.00002 -0.00001 0.00031 -0.00032 0.00000 0.00051 -0.00035 0.00088 0.00002 0.00051 -0.00036 0.00088 0.00002 -0.00049 0.00036 -0.00087 -0.00002 0.00088 0.00059 0.00002 -0.00027 -0.00089 -0.00060 -0.00002 0.00027 -0.00088 -0.00060 -0.00002 0.00027 0.00086 0.00059 0.00001 -0.00026 0.00000 -0.00028 0.00029 0.00000 0.00002 0.00029 -0.00027 0.00000 -0.00283 0.00028 0.00028 0.00021 0.00021 -0.00009 0.00021 0.00021 -0.00009 0.00000 0.00023 0.00000 0.00023 0.00023 0.00023 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00023 0.00004 0.00023 0.00004 0.00004 0.00004 0.00047 0.00047 -0.00018 -0.00018 0.00050 -0.00002 -0.00005 -0.00005 -0.00018 -0.00018 0.00050 -0.00002 -0.00005 -0.00005 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00017 -0.00018 0.00001 0.00018 -0.00018 0.00001 0.00017 -0.00018 0.00001 0.00017 -0.00018 -0.00001 -0.00009 0.00011 0.00000 0.00011 -0.00009 0.00001 0.00043 0.00012 0.00011 -0.00020 -0.00003 -0.00034 -0.00043 -0.00012 -0.00010 0.00021 0.00004 0.00034 -0.00043 -0.00012 -0.00010 0.00020 0.00004 0.00035 0.00044 0.00012 0.00011 -0.00020 -0.00003 -0.00034 0.00000 -0.00029 0.00028 0.00000 -0.00017 0.00063 -0.00050 0.00029 -0.00001 0.00028 -0.00029 0.00000 0.00017 -0.00062 0.00050 -0.00030 0.00017 -0.00063 0.00050 -0.00029 -0.00016 0.00063 -0.00049 0.00029 0.00050 0.00024 -0.00029 -0.00055 -0.00051 -0.00024 0.00029 0.00055 -0.00050 -0.00024 0.00029 0.00055 0.00049 0.00024 -0.00029 -0.00054 0.00000 -0.00026 0.00026 0.00000 0.00001 0.00026 -0.00025 0.00000 2.93366 2.90481 2.90483 2.86185 2.86185 2.08328 2.86184 2.86184 2.08328 2.68718 2.65652 2.68718 2.65652 2.65652 2.65652 2.67846 2.07125 2.67846 2.07125 2.67846 2.07125 2.67846 2.07125 2.67361 2.07026 2.67361 2.07026 2.07026 2.07026 1.90334 1.90335 1.85469 1.85468 1.78939 1.93616 2.00466 2.00467 1.85467 1.85468 1.78939 1.93617 2.00467 2.00467 1.95457 2.22353 2.10407 1.95457 2.22353 2.10407 1.95456 2.22353 2.10407 1.95456 2.22353 2.10407 2.07676 2.10551 2.10092 2.07676 2.10551 2.10092 2.07676 2.10550 2.10092 2.07676 2.10550 2.10092 2.10218 2.09154 2.08946 2.10218 2.09154 2.08946 2.10218 2.09154 2.08946 2.10218 2.09154 2.08946 0.00001 1.03165 -1.03166 3.14159 -1.03166 1.03164 3.14159 -1.06495 2.02798 0.94370 -2.24656 -3.03003 0.06289 1.06495 -2.02797 -0.94370 2.24656 3.03003 -0.06289 1.06494 -2.02798 -0.94370 2.24656 3.03002 -0.06291 -1.06494 2.02799 0.94370 -2.24656 -3.03002 0.06291 0.00000 3.09670 -3.09670 0.00000 -3.10904 0.03359 -0.01985 3.12277 0.00000 -3.09670 3.09670 0.00000 3.10904 -0.03359 0.01985 -3.12277 3.10904 -0.03358 0.01985 -3.12276 -3.10904 0.03358 -0.01985 3.12276 0.01983 -3.12654 -3.12279 0.01403 -0.01983 3.12654 3.12279 -0.01403 -0.01983 3.12654 3.12278 -0.01403 0.01983 -3.12654 -3.12279 0.01404 0.00000 3.13682 -3.13683 0.00000 0.00000 -3.13682 3.13683 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000049 0.001421 0.000233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.883726e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 3 4 5 6 17 7 8 18 7 9 8 10 11 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.5539 1.537 1.537 1.5143 1.5143 1.1025 1.5143 1.5143 1.1025 1.422 1.4056 1.422 1.4056 1.4056 1.4056 1.4174 1.096 1.4174 1.096 1.4174 1.096 1.4174 1.096 1.4147 1.0955 1.4147 1.0955 1.0955 1.0955 -DE/DX = -0.0005|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 3 3 3 4 4 4 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 16 16 16 3 4 5 6 17 6 17 17 7 8 18 8 18 18 7 9 9 8 10 10 5 11 11 6 12 12 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 109.0263 109.0271 106.2762 106.2758 102.4961 110.9351 114.8618 114.8616 106.2753 106.2756 102.4958 110.9354 114.8622 114.8621 111.9909 127.3981 120.5537 111.9908 127.3981 120.5538 111.9907 127.398 120.5539 111.9908 127.398 120.5538 118.9913 120.6365 120.3721 118.9913 120.6367 120.372 118.9913 120.6365 120.3722 118.9913 120.6364 120.3723 120.4456 119.8264 119.7275 120.4456 119.8263 119.7276 120.4455 119.8264 119.7276 120.4455 119.8265 119.7275 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 6 6 17 17 1 1 5 5 17 17 2 2 8 8 18 18 2 2 7 7 18 18 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 5 5 4 4 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 5 6 17 7 8 18 7 9 7 9 7 9 8 10 8 10 8 10 5 11 5 11 5 11 6 12 6 12 6 12 4 11 4 11 13 19 13 19 4 12 4 12 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 0.001 59.1143 -59.1157 179.9995 -59.1156 59.1143 179.9993 -61.0419 116.1874 54.0642 -128.7065 -173.6063 3.623 61.0418 -116.1873 -54.0645 128.7064 173.6058 -3.6232 61.0414 -116.1879 -54.064 128.7067 173.6051 -3.6242 -61.0416 116.1879 54.0636 -128.7068 -173.6054 3.6241 0.0 177.4441 -177.4442 -0.0001 -178.1251 1.8883 -1.1086 178.9048 0.0006 -177.4437 177.4445 0.0002 178.1248 -1.8886 1.1086 -178.9048 178.1251 -1.888 1.1087 -178.9045 -178.1258 1.8877 -1.1091 178.9045 1.1075 -179.1512 -178.906 0.8354 -1.1073 179.1511 178.9061 -0.8355 -1.1074 179.1513 178.9057 -0.8356 1.108 -179.1511 -178.9056 0.8354 -0.0001 179.7415 -179.7417 -0.0001 -0.0004 -179.7416 179.7415 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 200.14859999999993 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517100 0.000000 1.450837 2.443260 0.000000 2.443151 1.450710 2.547301 0.000000 2.360323 2.777083 1.511135 2.424428 0.000000 2.360240 2.776869 1.510966 2.424319 2.478400 0.000000 2.776870 2.360192 2.424415 1.510998 1.411100 2.851910 0.000000 2.776995 2.360170 2.424421 1.511003 2.852009 1.411100 2.478400 0.000000 3.500870 4.068618 2.593766 3.733951 1.385683 3.643475 2.432527 4.155965 0.000000 3.500836 4.068439 2.593667 3.733937 3.643584 1.385795 4.156019 2.432545 4.581600 0.000000 4.068377 3.500783 3.733952 2.593786 2.432402 4.155995 1.385759 3.643639 2.832301 5.386573 0.000000 4.068497 3.500705 3.733916 2.593713 4.155992 2.432471 3.643549 1.385699 5.386390 2.832401 4.581800 0.000000 4.583042 4.809874 3.832788 4.273893 2.389639 4.724808 2.773436 4.930032 1.396532 5.715127 2.434374 6.052983 0.000000 4.582974 4.809670 3.832567 4.273852 4.724761 2.389639 4.930004 2.773407 5.714913 1.396369 6.053109 2.434567 6.703200 0.000000 4.809755 4.583049 4.273998 3.832771 2.773411 4.930107 2.389772 4.724933 2.434582 6.053191 1.396412 5.715214 1.404000 6.848853 0.000000 4.809711 4.582889 4.273684 3.832662 4.929873 2.773242 4.724736 2.389601 6.052734 2.434306 5.715151 1.396530 6.848539 1.403901 6.703300 0.000000 2.083096 3.394342 1.093916 3.640873 2.182944 2.182875 3.383099 3.383137 2.773382 2.773326 4.593498 4.593517 4.153668 4.153463 4.888770 4.888475 0.000000 3.394188 2.082922 3.640824 1.093865 3.383023 3.382985 2.182745 2.182814 4.593437 4.593500 2.773345 2.773365 4.888569 4.888669 4.153536 4.153626 4.734101 0.000000 3.860515 4.742608 2.871734 4.581236 2.157260 4.004317 3.422291 4.805510 1.084717 4.713336 3.917003 6.031772 2.158915 5.953197 3.418133 6.516251 2.615161 5.524239 0.000000 3.860428 4.742440 2.871645 4.581281 4.004468 2.157412 4.805629 3.422396 4.713410 1.084817 6.032022 3.917204 5.953529 2.158846 6.516829 3.417969 2.615058 5.524357 4.592100 0.000000 4.742258 3.860219 4.581267 2.871706 3.422240 4.805621 2.157301 4.004531 3.917109 6.032102 1.084822 4.713680 3.418047 6.516855 2.158867 5.953680 5.524342 2.615041 5.001801 6.790434 0.000000 4.742452 3.860299 4.581231 2.871720 4.805581 3.422246 4.004440 2.157258 6.031852 3.917109 4.713652 1.084723 6.516610 3.418136 5.953605 2.158982 5.524335 2.615196 6.790102 5.001902 4.592500 0.000000 5.521885 5.852116 4.735545 5.360051 3.377309 5.671133 3.860012 5.971171 2.152983 6.557802 3.412528 7.072123 1.086686 7.570750 2.157812 7.796769 4.883202 5.963409 2.484295 6.680568 4.307238 7.550503 0.000000 5.521907 5.851994 4.735452 5.360125 5.671232 3.377453 5.971294 3.860094 6.557744 2.152975 7.072414 3.412788 7.570932 1.086800 7.797283 2.157813 4.883110 5.963615 6.680381 2.484300 7.550923 4.307382 8.374600 0.000000 5.851968 5.521840 5.360179 4.735514 3.860013 5.971283 3.377440 5.671268 3.412791 7.072399 2.152905 6.557921 2.157917 7.797179 1.086712 7.570925 5.963647 4.883040 4.307395 7.550806 2.484211 6.680671 2.475400 8.733073 0.000000 5.852058 5.521784 5.359994 4.735482 5.971148 3.859976 5.671155 3.377347 7.072021 3.412642 6.557924 2.152973 7.796911 2.157924 7.570965 1.086842 5.963484 4.883184 7.550304 4.307341 6.680802 2.484262 8.732593 2.475401 8.374700 0.000000 1.0763760 0.4274049 0.4209420 -9.91702 -9.91673 -9.91673 -9.91135 -9.91134 -9.91133 -9.91133 -9.91018 -9.91018 -9.90985 -9.90985 -1.02508 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13277 0.85879 0.99048 0.93311 1.42968 0.78257 1.07114 0.45373 0.17387 0.28638 1.13277 0.85879 0.99047 0.93309 1.42968 0.78269 1.07107 0.45371 0.17412 0.28608 1.17430 0.81379 0.73196 0.76310 0.91954 0.94538 0.74686 0.17671 0.25740 0.05851 1.17430 0.81379 0.73197 0.76301 0.91956 0.94563 0.74670 0.17670 0.25758 0.05834 1.17431 0.81382 0.75756 0.33851 0.88802 0.92075 0.81217 -0.03615 -0.20687 0.11625 1.17431 0.81382 0.75755 0.33851 0.88804 0.92074 0.81219 -0.03617 -0.20687 0.11628 1.17431 0.81382 0.75755 0.33846 0.88805 0.92071 0.81221 -0.03619 -0.20693 0.11641 1.17431 0.81382 0.75756 0.33842 0.88805 0.92072 0.81222 -0.03620 -0.20701 0.11638 1.17433 0.81401 0.75231 0.54260 0.89217 0.94993 0.80164 0.11143 0.20837 0.21756 1.17433 0.81401 0.75231 0.54258 0.89218 0.94989 0.80163 0.11140 0.20835 0.21755 1.17433 0.81401 0.75231 0.54258 0.89219 0.94989 0.80161 0.11137 0.20837 0.21753 1.17433 0.81401 0.75231 0.54261 0.89217 0.94993 0.80163 0.11145 0.20841 0.21753 1.17438 0.81414 0.75633 0.51459 0.89906 0.92394 0.79840 0.14050 -0.00184 0.21071 1.17438 0.81414 0.75632 0.51454 0.89909 0.92397 0.79845 0.14047 -0.00187 0.21067 1.17438 0.81414 0.75633 0.51455 0.89910 0.92393 0.79844 0.14049 -0.00193 0.21080 1.17438 0.81414 0.75632 0.51460 0.89902 0.92394 0.79843 0.14052 -0.00203 0.21079 0.51433 0.20187 0.51435 0.20180 0.52065 0.23183 0.52062 0.23192 0.52062 0.23195 0.52065 0.23183 0.51991 0.24659 0.51986 0.24667 0.51990 0.24660 0.51985 0.24674 0.0001 -0.0028 -3.6094 3.6094 -81.9431 -75.9624 -104.0326 0.0015 -0.0003 -0.0202 5.3696 11.3503 -16.7199 0.0015 -0.0003 -0.0202 0.0074 -0.0026 -7.6695 -0.0013 -0.0232 -34.6787 0.0003 -0.0071 -0.4013 0.0034 -2484.5178 -655.6601 -699.2736 0.0409 -0.0227 -0.0105 -0.0596 -0.0054 -0.0055 -510.6500 -535.6066 -239.4922 -0.0193 -0.0006 -0.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553926 0.000000 1.537010 2.516811 0.000000 2.516831 1.537021 2.556088 0.000000 2.441350 2.858285 1.514310 2.434724 0.000000 2.441345 2.858294 1.514313 2.434725 2.494995 0.000000 2.858306 2.441344 2.434726 1.514312 1.421997 2.871773 0.000000 2.858296 2.441348 2.434726 1.514310 2.871775 1.421997 2.494999 0.000000 3.565295 4.140247 2.618123 3.760619 1.405647 3.699403 2.455628 4.211874 0.000000 3.565289 4.140258 2.618126 3.760619 3.699402 1.405647 4.211870 2.455629 4.693290 0.000000 4.140269 3.565292 3.760621 2.618124 2.455630 4.211871 1.405647 3.699407 2.851111 5.491430 0.000000 4.140255 3.565295 3.760621 2.618122 4.211875 2.455629 3.699408 1.405647 5.491437 2.851111 4.693298 0.000000 4.661258 4.891372 3.878108 4.319237 2.432293 4.807412 2.815622 5.012279 1.417370 5.861266 2.458126 6.195805 0.000000 4.661248 4.891383 3.878111 4.319236 4.807413 2.432292 5.012276 2.815623 5.861269 1.417370 6.195798 2.458127 6.891865 0.000000 4.891391 4.661248 4.319239 3.878109 2.815626 5.012277 2.432292 4.807418 2.458128 6.195797 1.417370 5.861276 1.414695 7.035565 0.000000 4.891379 4.661257 4.319240 3.878108 5.012278 2.815624 4.807415 2.432292 6.195801 2.458127 5.861270 1.417370 7.035566 1.414695 6.891868 0.000000 2.076329 3.418651 1.102473 3.653561 2.216391 2.216392 3.415001 3.415000 2.834722 2.834722 4.644255 4.644254 4.234140 4.234140 4.964184 4.964183 0.000000 3.418663 2.076333 3.653559 1.102473 3.415002 3.415001 2.216397 2.216394 4.644257 4.644256 2.834730 2.834726 4.964188 4.964185 4.234147 4.234144 4.746727 0.000000 3.910897 4.809498 2.895799 4.612559 2.178837 4.062305 3.452287 4.865523 1.096036 4.828394 3.947039 6.139323 2.186587 6.103417 3.451856 6.662272 2.676211 5.576677 0.000000 3.910896 4.809512 2.895804 4.612561 4.062305 2.178839 4.865521 3.452289 4.828394 1.096036 6.139317 3.947039 6.103413 2.186586 6.662268 3.451855 2.676215 5.576678 4.711427 0.000000 4.809520 3.910896 4.612559 2.895797 3.452289 4.865520 2.178836 4.062308 3.947039 6.139316 1.096036 4.828400 3.451856 6.662269 2.186589 6.103418 5.576675 2.676218 5.042884 6.901320 0.000000 4.809506 3.910896 4.612559 2.895794 4.865523 3.452288 4.062309 2.178835 6.139323 3.947039 4.828402 1.096036 6.662277 3.451856 6.103426 2.186589 5.576673 2.676212 6.901326 5.042884 4.711434 0.000000 5.598751 5.935696 4.787279 5.413986 3.426369 5.763258 3.911093 6.063980 2.180291 6.719387 3.447431 7.230589 1.095511 7.779489 2.176818 8.003679 4.971862 6.049120 2.516462 6.847275 4.352667 7.713526 0.000000 5.598742 5.935709 4.787281 5.413986 5.763259 3.426368 6.063977 3.911094 6.719389 2.180291 7.230581 3.447433 7.779487 1.095512 8.003676 2.176819 4.971862 6.049119 6.847278 2.516459 7.713516 4.352668 8.607291 0.000000 5.935716 5.598743 5.413989 4.787280 3.911096 6.063978 3.426368 5.763265 3.447433 7.230582 2.180292 6.719399 2.176819 8.003678 1.095511 7.779493 6.049117 4.971871 4.352667 7.713515 2.516464 6.847290 2.501172 8.963334 0.000000 5.935704 5.598753 5.413990 4.787279 6.063980 3.911095 5.763263 3.426369 7.230587 3.447432 6.719394 2.180293 8.003681 2.176818 7.779495 1.095512 6.049116 4.971868 7.713521 4.352665 6.847282 2.516467 8.963339 2.501172 8.607300 0.000000 1.0677533 0.4103045 0.4031219 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= 176 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6380 LenP2D= 22077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.90D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.761285646209 -688.828331613451 -0.067045967242 -688.919801795027 -0.091470181576 -688.789163344957 0.130638450070 -688.927105308997 -0.137941964040 -688.941121590601 -0.014016281604 -688.941178853347 -0.000057262745 -688.941186304754 -0.000007451407 -688.941255498035 -0.000069193281 -688.941255995051 -0.000000497016 -688.941255831106 0.000000163946 -688.941256049649 -0.000000218544 -688.941256064636 -0.000000014987 -688.941256064689 -0.000000000053 -688.941256064744 -0.000000000054 -688.941256064725 0.000000000019 -688.941256065 16 6.864987810690e+02 -3.697486283142e+03 1.276242964130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82802057e-05 -1.11368680e-03 -1.42006229e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000004720 -0.014646247 0.040046998 -0.000001773 0.014672817 0.040078893 0.000061922 0.002968270 -0.031054211 0.000012650 -0.002972728 -0.031070692 -0.010002487 -0.000493665 -0.001409008 0.009836694 -0.000530903 -0.001495088 -0.009846460 0.000459328 -0.001508553 0.009932211 0.000456591 -0.001454798 0.000487111 -0.007647056 0.000984623 -0.000313157 -0.007760616 0.001075360 0.000357686 0.007805945 0.001058377 -0.000452577 0.007637290 0.000973442 0.011852239 0.001189633 -0.005982747 -0.011979345 0.001165218 -0.006065011 0.011876211 -0.001265428 -0.006014799 -0.011941149 -0.001032400 -0.006011349 -0.000004538 -0.005056423 0.008844591 -0.000003697 0.005109117 0.008836681 -0.000309029 -0.007707430 0.000368934 0.000313841 -0.007639993 0.000375809 -0.000309294 0.007642637 0.000352448 0.000301377 0.007702193 0.000353424 0.004926578 -0.002615912 -0.002837950 -0.004862889 -0.002575598 -0.002808257 0.004915214 0.002591653 -0.002832686 -0.004852057 0.002543708 -0.002804429 0.040078893 0.009837490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.954387506623 -688.954455945254 -0.000068438631 -688.954441966834 0.000013978421 -688.954460326041 -0.000018359208 -688.954460846856 -0.000000520815 -688.954460883696 -0.000000036840 -688.954460884842 -0.000000001146 -688.954460884804 0.000000000038 -688.954460884849 -0.000000000045 -688.954460885 9 6.855393575150e+02 -3.663776085157e+03 1.260042218858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13290 0.85871 0.99967 0.93726 1.42300 0.77448 1.03320 0.47032 0.19207 0.30536 1.13290 0.85871 0.99967 0.93726 1.42300 0.77458 1.03311 0.47032 0.19226 0.30518 1.17441 0.81377 0.73036 0.79763 0.91184 0.93184 0.72392 0.18118 0.27452 0.06738 1.17441 0.81377 0.73036 0.79763 0.91184 0.93207 0.72368 0.18118 0.27459 0.06732 1.17435 0.81386 0.75684 0.36512 0.88532 0.91466 0.80336 -0.04652 -0.21292 0.11706 1.17435 0.81386 0.75684 0.36512 0.88532 0.91466 0.80336 -0.04651 -0.21291 0.11705 1.17435 0.81386 0.75684 0.36512 0.88533 0.91463 0.80338 -0.04652 -0.21305 0.11720 1.17435 0.81386 0.75684 0.36512 0.88532 0.91463 0.80339 -0.04651 -0.21306 0.11719 1.17438 0.81404 0.75176 0.56244 0.88437 0.94189 0.79065 0.10183 0.20088 0.22503 1.17438 0.81404 0.75176 0.56244 0.88437 0.94189 0.79065 0.10184 0.20088 0.22503 1.17438 0.81404 0.75176 0.56244 0.88437 0.94190 0.79064 0.10183 0.20089 0.22502 1.17438 0.81404 0.75176 0.56244 0.88437 0.94190 0.79065 0.10184 0.20089 0.22501 1.17442 0.81417 0.75614 0.52804 0.89687 0.91710 0.78752 0.13518 -0.00099 0.21643 1.17442 0.81417 0.75614 0.52804 0.89686 0.91710 0.78752 0.13519 -0.00099 0.21643 1.17442 0.81417 0.75614 0.52804 0.89687 0.91708 0.78753 0.13518 -0.00109 0.21653 1.17442 0.81417 0.75614 0.52804 0.89686 0.91708 0.78754 0.13518 -0.00108 0.21653 0.51149 0.20962 0.51149 0.20962 0.51539 0.24368 0.51539 0.24368 0.51539 0.24368 0.51539 0.24368 0.51556 0.25463 0.51556 0.25463 0.51556 0.25463 0.51556 0.25464 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.126985 -0.126988 -0.606844 -0.606847 0.428867 0.428863 0.428868 0.428871 -0.447265 -0.447266 -0.447265 -0.447264 -0.224867 -0.224866 -0.224867 -0.224867 0.278891 0.278892 0.240934 0.240934 0.240934 0.240934 0.229801 0.229801 0.229801 0.229801 0.00000 2.38717569e-05 -1.06144797e-03 -1.45661414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0027 -3.7023 3.7023 -80.1372 -76.1072 -104.9381 0.0001 0.0004 -0.0210 6.9236 10.9537 -17.8773 0.0001 0.0004 -0.0210 0.0007 0.0049 -2.3755 -0.0003 -0.0252 -35.4463 -0.0015 -0.0027 1.2723 0.0005 -2563.7083 -665.8308 -697.6851 0.0188 -0.0135 0.0178 -0.0446 -0.0150 0.0227 -528.1534 -564.1939 -242.6718 -0.0257 -0.0043 0.0065 0 -688.9544609 9.502E-9 1.023E-4 5.1475637,8.1437726,-13.2913363,0.000047,0.0002694,-0.0156181 C01 [X(C14H10O2)] 0.0000239 -0.0010614 -1.4566141 @ 0.000000377 0.000579896 -0.000008339 -0.000000213 -0.000580127 -0.000006973 -0.000001379 -0.000087803 0.000150676 0.000000449 0.000087806 0.000150425 -0.000025322 0.000053451 -0.000035134 0.000026965 0.000053121 -0.000034328 -0.000027430 -0.000052888 -0.000034583 0.000026501 -0.000053332 -0.000035020 0.000067770 -0.000046909 0.000023944 -0.000068424 -0.000047036 0.000023918 0.000068567 0.000046881 0.000023594 -0.000067965 0.000047025 0.000022932 0.000003031 -0.000076482 -0.000026825 -0.000002699 -0.000076747 -0.000027373 0.000002639 0.000076416 -0.000027065 -0.000003649 0.000076444 -0.000026469 0.000000144 0.000004520 -0.000026276 0.000000107 -0.000004303 -0.000026672 -0.000007573 -0.000022453 -0.000012354 0.000007836 -0.000022304 -0.000012191 -0.000007706 0.000022386 -0.000012460 0.000007564 0.000022410 -0.000012508 0.000026883 0.000006720 -0.000007766 -0.000026735 0.000007005 -0.000007680 0.000026812 -0.000006899 -0.000007779 -0.000026551 -0.000006800 -0.000007692 200.14859999999993 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000136041 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9378.inp" -scrdir="/scratch/" chk=000136041-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 000136041 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000582 0.000102 0.001644 0.000613 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.168922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1029.2400764302 180 424 180 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 26 26 26 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 0 200.14859999999993 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553926 0.000000 1.537010 2.516811 0.000000 2.516831 1.537021 2.556089 0.000000 2.441349 2.858285 1.514310 2.434725 0.000000 2.441344 2.858294 1.514313 2.434724 2.494995 0.000000 2.858305 2.441344 2.434725 1.514312 1.421996 2.871772 0.000000 2.858296 2.441347 2.434726 1.514310 2.871775 1.421996 2.494999 0.000000 3.565295 4.140247 2.618123 3.760620 1.405648 3.699403 2.455628 4.211874 0.000000 3.565289 4.140258 2.618126 3.760619 3.699402 1.405647 4.211870 2.455629 4.693290 0.000000 4.140268 3.565291 3.760620 2.618124 2.455630 4.211870 1.405647 3.699407 2.851111 5.491429 0.000000 4.140255 3.565295 3.760621 2.618122 4.211874 2.455629 3.699407 1.405647 5.491437 2.851111 4.693297 0.000000 4.661257 4.891372 3.878108 4.319237 2.432293 4.807412 2.815622 5.012279 1.417370 5.861266 2.458126 6.195804 0.000000 4.661248 4.891383 3.878111 4.319236 4.807413 2.432292 5.012276 2.815623 5.861270 1.417371 6.195798 2.458126 6.891865 0.000000 4.891390 4.661248 4.319238 3.878109 2.815625 5.012276 2.432292 4.807418 2.458128 6.195797 1.417370 5.861276 1.414694 7.035565 0.000000 4.891379 4.661257 4.319240 3.878107 5.012277 2.815624 4.807414 2.432292 6.195802 2.458128 5.861270 1.417370 7.035566 1.414694 6.891868 0.000000 2.076328 3.418651 1.102473 3.653561 2.216391 2.216392 3.415000 3.415000 2.834722 2.834722 4.644255 4.644253 4.234140 4.234140 4.964184 4.964183 0.000000 3.418662 2.076333 3.653559 1.102472 3.415001 3.415000 2.216397 2.216394 4.644257 4.644256 2.834730 2.834725 4.964187 4.964185 4.234147 4.234143 4.746726 0.000000 3.910896 4.809499 2.895798 4.612560 2.178838 4.062305 3.452288 4.865523 1.096036 4.828394 3.947039 6.139322 2.186588 6.103418 3.451856 6.662272 2.676211 5.576677 0.000000 3.910896 4.809513 2.895804 4.612562 4.062305 2.178839 4.865521 3.452290 4.828394 1.096036 6.139317 3.947039 6.103414 2.186587 6.662268 3.451855 2.676215 5.576678 4.711427 0.000000 4.809520 3.910897 4.612559 2.895798 3.452289 4.865520 2.178836 4.062308 3.947039 6.139316 1.096037 4.828401 3.451855 6.662269 2.186588 6.103418 5.576675 2.676219 5.042884 6.901320 0.000000 4.809506 3.910896 4.612559 2.895794 4.865523 3.452287 4.062309 2.178835 6.139324 3.947039 4.828402 1.096036 6.662277 3.451856 6.103426 2.186589 5.576673 2.676212 6.901326 5.042884 4.711435 0.000000 5.598751 5.935697 4.787278 5.413987 3.426369 5.763259 3.911093 6.063981 2.180291 6.719387 3.447432 7.230589 1.095512 7.779489 2.176819 8.003679 4.971862 6.049121 2.516462 6.847275 4.352667 7.713526 0.000000 5.598743 5.935709 4.787282 5.413986 5.763259 3.426369 6.063976 3.911094 6.719390 2.180292 7.230581 3.447432 7.779487 1.095512 8.003676 2.176819 4.971862 6.049119 6.847278 2.516460 7.713516 4.352668 8.607291 0.000000 5.935716 5.598743 5.413988 4.787280 3.911096 6.063978 3.426369 5.763265 3.447434 7.230582 2.180292 6.719399 2.176819 8.003678 1.095512 7.779493 6.049117 4.971871 4.352667 7.713516 2.516464 6.847290 2.501173 8.963334 0.000000 5.935704 5.598753 5.413990 4.787279 6.063980 3.911095 5.763262 3.426369 7.230587 3.447433 6.719394 2.180293 8.003681 2.176818 7.779494 1.095512 6.049116 4.971868 7.713521 4.352665 6.847283 2.516466 8.963339 2.501172 8.607300 0.000000 C14H10O2 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 0 200.14859999999993 AuxInfo=1/0/N:13,15,14,16,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4s5;s4s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0677534 0.4103046 0.4031219 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= 6786 NPrTT= 35346 LenC2= 6380 LenP2D= 22077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.90D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.794071350188 -688.851628240559 -0.057556890371 -688.929202826326 -0.077574585767 -688.759950866051 0.169251960275 -688.935544522149 -0.175593656098 -688.954348900647 -0.018804378499 -688.954456769160 -0.000107868512 -688.954467739876 -0.000010970716 -688.954460445450 0.000007294426 -688.954460839625 -0.000000394175 -688.954460772978 0.000000066648 -688.954460876993 -0.000000104015 -688.954460882573 -0.000000005579 -688.954460882572 0.000000000000 -688.954460882598 -0.000000000026 -688.954460882629 -0.000000000031 -688.954460883 16 6.855393581912e+02 -3.663776127504e+03 1.260042232000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 3.64D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.30D+02 1.93D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 4.13D-01 9.52D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 1.49D-04 2.10D-03. 63 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 5.03D-08 3.09D-05. 17 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 9.03D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.79D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.930 0.000 153.037 0.000 0.000 96.403 331.458 0.000 359.518 0.000 0.001 188.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.700S 2017-07-10T22:24:52.000+02:00 -18.81088 -18.81088 -9.97224 -9.97222 -9.92415 -9.92413 -9.92387 -9.92387 -9.91810 -9.91809 -9.91808 -9.91808 -9.91666 -9.91665 -9.91635 -9.91635 -0.98626 -0.83266 -0.80957 -0.78563 -0.73508 -0.69870 -0.68767 -0.68275 -0.62225 -0.61018 -0.56680 -0.55290 -0.55250 -0.50019 -0.48219 -0.47942 -0.45268 -0.42230 -0.41543 -0.41397 -0.40828 -0.39190 -0.38900 -0.38624 -0.37718 -0.34713 -0.34636 -0.32903 -0.32682 -0.31699 -0.31697 -0.31177 -0.29473 -0.28397 -0.24223 -0.23678 -0.23497 -0.21738 -0.18223 -0.08484 -0.05898 -0.05770 -0.03716 -0.03533 0.05455 0.06027 0.08383 0.09432 0.09955 0.10283 0.11160 0.11606 0.12010 0.12846 0.13285 0.13698 0.13906 0.17377 0.18105 0.18547 0.18730 0.18984 0.21779 0.21961 0.23030 0.24060 0.25543 0.25764 0.26531 0.26737 0.28261 0.29887 0.30768 0.30897 0.31785 0.32363 0.33859 0.34442 0.35128 0.35614 0.36101 0.36360 0.36982 0.37177 0.37426 0.38573 0.38838 0.39833 0.40911 0.41887 0.42776 0.43351 0.44839 0.45048 0.45548 0.47427 0.47596 0.50807 0.51257 0.51636 0.53754 0.55057 0.55729 0.57564 0.58476 0.61405 0.61617 0.62734 0.63199 0.65211 0.67660 0.67920 0.69095 0.70439 0.71987 0.72011 0.75137 0.81506 0.82097 0.82613 0.88011 0.88690 0.90384 0.91566 0.92198 0.92237 0.98568 0.99233 1.00580 1.01252 1.02844 1.04628 1.06224 1.07340 1.11775 1.12169 1.18762 1.18866 1.20997 1.22739 1.26121 1.28742 1.30304 1.44892 1.45832 1.46674 1.56858 1.80561 22.24384 22.37403 22.49849 22.54331 22.56489 22.58252 22.62412 22.66693 22.67933 22.68637 22.68699 22.70093 22.78243 22.78951 41.44319 41.49485 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.126984 -0.126988 -0.606844 -0.606847 0.428867 0.428863 0.428868 0.428871 -0.447265 -0.447265 -0.447265 -0.447265 -0.224866 -0.224866 -0.224867 -0.224867 0.278891 0.278892 0.240934 0.240934 0.240934 0.240934 0.229801 0.229801 0.229801 0.229801 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 O C C C C C C C C C C C C C C -0.126984 -0.126988 -0.327953 -0.327955 0.428867 0.428863 0.428868 0.428871 -0.206331 -0.206331 -0.206332 -0.206331 0.004935 0.004935 0.004934 0.004934 0.00000 1.99032286e-06 1.36993256e-05 -1.45661328e+00 1.93930141e+02 -2.98931672e-05 1.53037210e+02 1.85288178e-05 3.74840237e-04 9.64030995e+01 -11.5892 -10.5145 -0.0007 -0.0007 -0.0005 5.7549 65.9963 123.2307 157.9763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.9963 123.2305 157.9756 161.5264 240.5434 274.6752 341.5439 346.4183 357.3415 410.4354 452.0246 457.1181 499.8511 546.6151 577.5345 605.4139 615.4294 647.0110 709.8821 714.4046 748.4641 756.2918 763.2099 763.4839 791.3692 800.2607 807.9131 817.3420 865.8757 887.7746 894.2679 927.3760 946.3179 949.4420 988.1422 988.4725 1022.3969 1022.5246 1088.7442 1118.9015 1164.0567 1167.8839 1172.9466 1173.5594 1175.7227 1199.7243 1212.5433 1230.2532 1255.2473 1258.9924 1291.2382 1317.7329 1395.7460 1399.7420 1447.2546 1453.1971 1462.9217 1479.6525 1595.1606 1602.5964 1620.1827 1623.7007 3074.9092 3079.8774 3124.9484 3125.1530 3131.2464 3131.4665 3144.6927 3145.0335 3163.9115 3164.2828 5.2518 4.1688 7.3433 4.1709 10.8863 4.6108 4.5344 4.0730 4.3531 4.8782 7.1538 3.8674 5.0353 4.2458 4.4197 4.0739 5.7479 6.6439 5.6045 6.5216 2.5502 1.3359 4.5771 7.9660 2.4031 2.7735 4.2262 2.8493 2.4199 1.9542 1.7736 5.0977 1.4028 1.4200 1.3277 1.3271 2.2179 2.3846 2.1239 1.6793 1.4037 2.6021 1.0708 1.0621 1.2500 1.8458 1.6603 1.4676 1.7212 4.4529 1.3817 1.4623 6.5987 7.4613 2.4171 2.5593 2.4939 2.9396 6.3406 7.1991 7.1633 7.2431 1.0880 1.0896 1.0859 1.0858 1.0898 1.0900 1.0945 1.0946 1.1004 1.1004 0.0135 0.0373 0.1080 0.0641 0.3711 0.2050 0.3116 0.2880 0.3275 0.4842 0.8612 0.4761 0.7412 0.7474 0.8686 0.8798 1.2827 1.6387 1.6640 1.9611 0.8417 0.4502 1.5708 2.7358 0.8867 1.0465 1.6253 1.1215 1.0690 0.9075 0.8357 2.5831 0.7402 0.7542 0.7638 0.7640 1.3659 1.4690 1.4833 1.2387 1.1206 2.0911 0.8680 0.8618 1.0180 1.5653 1.4382 1.3088 1.5978 4.1585 1.3573 1.4960 7.5739 8.6131 2.9828 3.1844 3.1446 3.7918 9.5058 10.8938 11.0787 11.2509 6.0612 6.0897 6.2476 6.2482 6.2958 6.2973 6.3770 6.3790 6.4900 6.4914 1.4982 0.0000 1.0511 0.2489 0.0000 0.7288 13.0168 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