Gaussian 09 GINC-KIMIK2022 CBGUSER 000292277 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25770.inp" -scrdir="/scratch/" chk=000292277.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 7 23 10 12 11 13 10 11 7 8 9 16 10 11 17 18 19 20 21 22 14 24 25 15 26 27 28 29 30 31 32 33 1.4152 0.9991 1.3629 1.4686 1.3629 1.4686 1.2063 1.2063 1.5565 1.5284 1.5284 1.123 1.5486 1.5486 1.0954 1.0997 1.0965 1.0966 1.0954 1.0997 1.5127 1.1044 1.1057 1.5127 1.1057 1.1044 1.097 1.0976 1.1013 1.097 1.1013 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 10 11 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 17 17 18 6 6 6 20 20 21 2 2 4 3 3 5 2 2 2 14 14 24 3 3 3 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 23 12 13 8 9 16 9 16 16 6 10 11 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 4 7 7 5 7 7 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.7103 117.9503 117.9555 109.8508 109.8512 106.4318 111.4616 109.5588 109.5574 106.7805 107.4136 107.4073 113.4251 113.4383 108.0437 111.2584 111.0918 111.6955 107.39 107.4307 107.7688 111.69 111.26 111.0926 107.432 107.7703 107.3906 123.8822 110.8643 125.2509 123.8817 110.8661 125.2497 109.8156 108.4185 100.3714 112.8298 113.5143 111.0763 109.8299 100.3658 108.4118 113.5125 112.8294 111.076 111.4144 111.7971 111.2533 107.6669 107.253 107.2209 111.414 111.2507 111.8015 107.2506 107.6686 107.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 12 12 10 10 10 13 13 11 11 11 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 6 6 11 11 1 1 6 6 10 10 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 10 11 4 7 14 24 25 5 7 15 26 27 1 10 11 1 10 11 1 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 2 4 2 4 3 5 3 5 3 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -179.9424 -57.9537 58.0566 -1.5594 178.9953 -77.1217 46.5667 163.0713 1.555 -178.9975 77.0115 -163.1804 -46.6812 61.4939 -56.6249 179.6125 -61.4562 -179.575 56.6624 -179.9804 61.9008 -61.8618 -174.6266 -55.0371 65.3262 -52.6305 66.9589 -172.6777 68.795 -171.6156 -51.2523 -65.3341 174.6197 55.028 172.6701 52.6239 -66.9679 51.2438 -68.8024 171.6059 -154.7831 25.7807 -37.0316 143.5323 89.6274 -89.8088 154.6126 -25.9491 36.8574 -143.7043 -89.7938 89.6445 -173.1752 -52.6493 67.1964 65.7555 -173.7186 -53.8729 -61.7386 58.7873 178.633 173.2447 -67.1319 52.7138 61.8073 -178.5693 -58.7236 -65.6846 53.9388 173.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7469 LenP2D= 24492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00256 0.00326 0.00391 0.00515 0.00598 0.00641 0.00785 0.00811 0.01491 0.02182 0.02240 0.03501 0.03647 0.04561 0.04619 0.05062 0.05076 0.05133 0.05315 0.05408 0.05500 0.05505 0.05552 0.05674 0.05675 0.05696 0.05708 0.05850 0.05878 0.06275 0.09328 0.11599 0.11661 0.13588 0.13749 0.14811 0.15575 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16015 0.16019 0.16533 0.16781 0.16920 0.17493 0.18769 0.21613 0.22116 0.24142 0.24988 0.24999 0.25097 0.25290 0.26538 0.27843 0.27879 0.28465 0.29600 0.29862 0.31017 0.31088 0.31357 0.33008 0.33064 0.33196 0.33227 0.33433 0.33538 0.33697 0.33720 0.33936 0.33955 0.34010 0.34011 0.34113 0.34160 0.34196 0.34199 0.35912 0.36872 0.43702 0.48202 0.51786 0.52398 0.85889 1.01761 RFO step: Lambda=-4.14088137D-08. 1 2 0.00127224 0.00000090 0.00000053 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.73651 1.87631 2.61259 2.83718 2.61253 2.83718 2.36598 2.36598 2.94431 2.92153 2.92152 2.08668 2.94838 2.94845 2.08845 2.08499 2.08860 2.08859 2.08843 2.08499 2.89185 2.08670 2.08111 2.89186 2.08112 2.08670 2.08973 2.08568 2.08382 2.08974 2.08384 2.08568 1.89737 2.03365 2.03372 1.92971 1.92962 1.85292 1.93317 1.90830 1.90825 1.87918 1.89434 1.89432 1.97904 1.97921 1.83504 1.91630 1.92932 1.95171 1.89366 1.87929 1.89193 1.95156 1.91630 1.92934 1.87935 1.89201 1.89367 2.17367 1.96463 2.14417 2.17370 1.96473 2.14402 1.93168 1.89063 1.80149 1.94563 1.96070 1.92752 1.93169 1.80148 1.89063 1.96064 1.94570 1.92753 1.91156 1.93712 1.93488 1.88759 1.88738 1.90403 1.91155 1.93502 1.93712 1.88731 1.88756 1.90399 -3.14080 -0.99209 0.99349 -0.01201 -3.11378 -1.48268 0.65528 2.69920 0.01207 3.11335 1.48441 -2.69754 -0.65362 1.07279 -1.02315 -3.11438 -1.07450 3.11275 1.02152 3.14080 1.04486 -1.04637 -3.13698 -1.04837 1.06130 -0.99176 1.09685 -3.07666 1.11224 -3.08233 -0.97266 -1.06204 3.13626 1.04763 3.07587 0.99099 -1.09764 0.97184 -1.11305 3.08151 -2.79497 0.38566 -0.70768 2.47295 1.46393 -1.63862 2.79373 -0.38738 0.70634 -2.47477 -1.46517 1.63691 -3.05902 -0.97608 1.14288 1.11862 -3.08162 -0.96267 -1.05552 1.02743 -3.13680 3.05873 -1.14317 0.97583 1.05528 3.13656 -1.02762 -1.11886 0.96242 3.08142 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00020 0.00017 0.00000 -0.00007 -0.00003 -0.00017 -0.00023 -0.00006 -0.00002 0.00003 0.00013 0.00017 0.00010 0.00013 0.00016 0.00009 0.00013 0.00016 0.00009 -0.00017 -0.00016 -0.00016 -0.00011 -0.00011 -0.00011 -0.00017 -0.00017 -0.00017 0.00015 0.00015 0.00015 0.00010 0.00010 0.00010 0.00016 0.00017 0.00017 0.00003 -0.00001 -0.00003 -0.00007 0.00002 -0.00002 -0.00002 -0.00008 0.00004 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00006 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00006 -0.00007 -0.00006 -0.00003 0.00005 -0.00006 0.00012 -0.00006 0.00012 0.00000 0.00000 -0.00016 -0.00005 -0.00002 0.00000 0.00017 0.00014 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00008 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00008 -0.00007 -0.00007 -0.00010 0.00001 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0.00057 0.00061 0.00052 0.00055 -0.00005 0.00003 -0.00005 0.00012 -0.00004 0.00013 0.00001 0.00001 -0.00011 -0.00002 0.00000 -0.00001 0.00014 0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00001 -0.00007 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00009 -0.00003 -0.00002 -0.00006 0.00005 -0.00002 0.00005 -0.00005 0.00003 0.00010 -0.00010 -0.00010 0.00007 0.00010 -0.00009 0.00005 -0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00005 0.00007 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00005 -0.00003 0.00000 0.00004 -0.00002 -0.00011 -0.00001 0.00003 0.00003 0.00006 -0.00001 -0.00013 0.00006 -0.00002 0.00007 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00006 -0.00005 0.00002 -0.00006 -0.00001 0.00004 -0.00004 0.00006 0.00002 -0.00014 -0.00005 -0.00026 -0.00036 0.00028 0.00036 0.00032 0.00032 -0.00031 0.00030 -0.00052 -0.00047 -0.00045 0.00168 0.00170 0.00168 0.00163 0.00164 0.00163 0.00158 0.00159 0.00158 -0.00003 0.00002 -0.00004 0.00003 0.00007 0.00001 0.00007 0.00012 0.00005 -0.00028 -0.00029 -0.00030 -0.00027 -0.00028 -0.00029 -0.00026 -0.00027 -0.00028 -0.00008 0.00054 0.00002 0.00065 0.00013 0.00076 0.00054 0.00114 0.00041 0.00102 0.00032 0.00093 -0.00066 -0.00059 -0.00056 -0.00059 -0.00053 -0.00049 -0.00065 -0.00058 -0.00055 0.00065 0.00055 0.00059 0.00062 0.00052 0.00056 0.00055 0.00045 0.00049 2.73646 1.87634 2.61254 2.83730 2.61249 2.83731 2.36599 2.36598 2.94419 2.92150 2.92152 2.08667 2.94853 2.94857 2.08846 2.08498 2.08861 2.08858 2.08844 2.08499 2.89179 2.08668 2.08112 2.89179 2.08113 2.08667 2.08970 2.08568 2.08384 2.08970 2.08386 2.08568 1.89728 2.03362 2.03370 1.92965 1.92967 1.85290 1.93322 1.90826 1.90828 1.87928 1.89424 1.89422 1.97912 1.97931 1.83495 1.91635 1.92930 1.95166 1.89368 1.87931 1.89192 1.95151 1.91637 1.92933 1.87935 1.89202 1.89364 2.17363 1.96468 2.14413 2.17370 1.96477 2.14400 1.93157 1.89063 1.80152 1.94566 1.96076 1.92752 1.93156 1.80154 1.89062 1.96071 1.94571 1.92753 1.91151 1.93715 1.93486 1.88765 1.88733 1.90405 1.91149 1.93501 1.93715 1.88726 1.88763 1.90401 -3.14094 -0.99214 0.99323 -0.01236 -3.11350 -1.48232 0.65560 2.69952 0.01175 3.11365 1.48389 -2.69802 -0.65408 1.07447 -1.02145 -3.11270 -1.07287 3.11439 1.02315 -3.14081 1.04645 -1.04479 -3.13701 -1.04835 1.06125 -0.99173 1.09693 -3.07665 1.11231 -3.08222 -0.97261 -1.06232 3.13597 1.04733 3.07560 0.99071 -1.09794 0.97157 -1.11332 3.08122 -2.79506 0.38620 -0.70766 2.47360 1.46406 -1.63786 2.79426 -0.38625 0.70675 -2.47375 -1.46484 1.63783 -3.05968 -0.97667 1.14232 1.11803 -3.08214 -0.96316 -1.05617 1.02684 -3.13736 3.05938 -1.14262 0.97641 1.05590 3.13708 -1.02707 -1.11831 0.96287 3.08191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.005977 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068456e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 7 23 10 12 11 13 10 11 7 8 9 16 10 11 17 18 19 20 21 22 14 24 25 15 26 27 28 29 30 31 32 33 1.4481 0.9929 1.3825 1.5014 1.3825 1.5014 1.252 1.252 1.5581 1.546 1.546 1.1042 1.5602 1.5603 1.1052 1.1033 1.1052 1.1052 1.1052 1.1033 1.5303 1.1042 1.1013 1.5303 1.1013 1.1042 1.1058 1.1037 1.1027 1.1058 1.1027 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 10 11 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 17 17 18 6 6 6 20 20 21 2 2 4 3 3 5 2 2 2 14 14 24 3 3 3 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 23 12 13 8 9 16 9 16 16 6 10 11 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 4 7 7 5 7 7 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.7113 116.5193 116.5233 110.5642 110.5591 106.1647 110.7626 109.3378 109.3345 107.6689 108.5379 108.5366 113.3909 113.4007 105.1402 109.7957 110.5418 111.8247 108.4989 107.6756 108.3999 111.8162 109.7958 110.543 107.679 108.4039 108.499 124.5422 112.565 122.8517 124.5439 112.5706 122.8433 110.6774 108.3253 103.2179 111.4765 112.3401 110.4389 110.6778 103.2172 108.3252 112.3363 111.4801 110.4394 109.5244 110.9886 110.8603 108.1508 108.1386 109.093 109.5237 110.8682 110.9886 108.1347 108.1495 109.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 12 12 10 10 10 13 13 11 11 11 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 6 6 11 11 1 1 6 6 10 10 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 10 10 12 12 12 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 10 11 4 7 14 24 25 5 7 15 26 27 1 10 11 1 10 11 1 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 4 2 4 2 4 3 5 3 5 3 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -179.9544 -56.8425 56.9226 -0.6879 -178.4066 -84.9512 37.5445 154.6525 0.6913 178.3818 85.0506 -154.5579 -37.4498 61.4663 -58.6221 -178.4409 -61.5643 178.3473 58.5285 -180.0457 59.8659 -59.9529 -179.736 -60.0672 60.8079 -56.8237 62.8451 -176.2798 63.7266 -176.6047 -55.7295 -60.8504 179.6946 60.0249 176.2343 56.7793 -62.8904 55.6821 -63.7729 176.5574 -160.1402 22.0966 -40.5471 141.6897 83.8772 -93.886 160.0688 -22.1955 40.4703 -141.7939 -83.9478 93.788 -175.2689 -55.925 65.4821 64.0924 -176.5638 -55.1567 -60.4766 58.8672 -179.7256 175.2525 -65.4989 55.9108 60.4633 179.7119 -58.8784 -64.1062 55.1424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.549097 0.000000 3.548428 3.284461 0.000000 2.741887 2.268402 4.132049 0.000000 2.742361 4.128788 2.268397 3.627608 0.000000 2.386893 2.791942 2.791084 3.670569 3.671425 0.000000 1.415151 2.399803 2.399830 2.451408 2.451406 1.556514 0.000000 2.865970 3.141316 4.261067 3.865228 4.910792 1.528375 2.524739 0.000000 2.865584 4.261658 3.139556 4.910140 3.867555 1.528371 2.524743 2.526098 0.000000 2.390068 1.362919 3.177277 1.206255 3.246991 2.595639 1.548581 3.013385 3.925968 0.000000 2.389978 3.175539 1.362914 3.248280 1.206261 2.595841 1.548588 3.926097 3.014029 2.506356 0.000000 4.774266 1.468644 4.558429 2.739954 5.296460 4.206253 3.782280 4.268486 5.704131 2.427102 4.482424 0.000000 4.773686 4.557516 1.468627 5.299946 2.740042 4.205715 3.782320 5.703701 4.267386 4.483826 2.427149 5.668578 0.000000 5.133171 2.439522 5.723643 3.163955 6.293381 4.669489 4.429216 4.210894 6.192525 3.094605 5.479842 1.512666 6.967974 0.000000 5.131004 5.723732 2.439718 6.294724 3.162299 4.670842 4.428981 6.193828 4.212072 5.480456 3.093876 6.968589 1.512661 8.162332 0.000000 3.335497 2.490912 2.490250 4.011743 4.011931 1.122980 2.161646 2.178574 2.178552 2.817214 2.817136 3.845060 3.844535 4.505425 4.507930 0.000000 3.827575 3.976804 4.895336 4.941355 5.783411 2.179398 3.490548 1.095375 2.734329 4.051622 4.758848 5.030660 6.275498 4.886715 6.647108 2.584026 0.000000 2.499122 3.780205 4.820851 3.866732 4.986341 2.180591 2.736806 1.099707 2.846121 3.283641 4.197998 4.851296 6.244295 4.644355 6.621079 3.100167 1.768967 0.000000 3.338982 2.574026 4.566731 3.477045 5.274505 2.185732 2.828239 1.096542 3.485807 2.713468 4.269334 3.429626 6.027041 3.175332 6.743415 2.478480 1.766876 1.774195 0.000000 3.338472 4.566724 2.571807 5.274673 3.479669 2.185670 2.828235 3.485768 1.096554 4.269419 2.714180 6.027088 3.428207 6.741883 3.176728 2.478324 3.727020 3.869251 4.334075 0.000000 3.827248 4.896264 3.975025 5.782412 4.943681 2.179411 3.490552 2.734303 1.095368 4.758654 4.052234 6.276204 5.029456 6.645181 4.888794 2.584072 2.484719 3.147552 3.727063 1.766894 0.000000 2.498592 4.821442 3.778453 4.985316 3.869480 2.180593 2.736749 2.846202 1.099702 4.197705 3.284319 6.244680 4.850155 6.620671 4.644100 3.100144 3.147729 2.728036 3.869307 1.774217 1.768964 0.000000 0.999084 3.883052 3.883599 2.515268 2.516379 3.286075 2.000205 3.775327 3.775649 2.563727 2.564430 4.950715 4.951507 5.359784 5.358182 4.123994 4.780255 3.363274 4.091500 4.092077 4.780466 3.363594 0.000000 4.972319 2.098016 4.746880 2.548075 5.146428 4.839482 4.080150 5.050659 6.280574 2.616626 4.546350 1.104437 5.701041 2.191881 7.059612 4.563351 5.916161 5.503196 4.291719 6.506091 6.979233 6.733106 4.929085 0.000000 5.531931 1.990993 4.659865 3.747370 5.798388 4.553032 4.370683 4.722092 5.995349 3.233818 4.898163 1.105654 5.643494 2.201182 6.997250 3.928864 5.322653 5.478826 3.913949 6.223399 6.461732 6.689825 5.794321 1.822227 0.000000 5.531242 4.660468 1.990906 5.803752 3.747802 4.551152 4.370730 5.993780 4.718387 4.900942 3.234008 5.645872 1.105664 6.997663 2.201163 3.927001 6.459221 6.688396 6.222964 3.909431 5.318265 5.475358 5.795452 5.759560 5.405232 0.000000 4.973287 4.743308 2.097910 5.149825 2.549458 4.838966 4.080480 6.280014 5.050854 4.546839 2.617284 5.697755 1.104431 7.057215 2.191867 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85948 0.93589 0.93445 1.04893 1.36086 1.05658 0.31920 0.52892 0.27603 1.13234 0.85930 0.94783 0.88287 1.10090 1.12535 1.21846 0.25988 0.32043 0.39383 1.13234 0.85930 0.94783 0.88285 1.10030 1.12594 1.21849 0.25927 0.32118 0.39372 1.13245 0.85920 0.97328 0.83546 1.17957 1.16218 1.07078 0.38915 0.34782 0.24338 1.13245 0.85920 0.97327 0.83548 1.18016 1.16144 1.07094 0.38958 0.34953 0.24133 1.17432 0.81410 0.72678 0.56551 0.92868 0.87965 0.81064 0.11176 -0.01329 0.04572 1.17440 0.81371 0.73763 0.59010 0.74870 0.87600 0.91837 -0.02265 -0.00344 0.04186 1.17420 0.81425 0.72276 0.71275 0.92396 0.88430 0.92125 0.22510 0.16432 0.21407 1.17420 0.81425 0.72277 0.71268 0.92415 0.88374 0.92163 0.22540 0.16360 0.21452 1.17453 0.81374 0.80255 0.25049 0.79467 0.86173 0.82582 0.12329 0.07937 0.12044 1.17453 0.81374 0.80257 0.25039 0.79499 0.85958 0.82764 0.12311 0.08001 0.11969 1.17442 0.81418 0.75332 0.59449 0.86496 0.75378 0.96810 0.12764 0.03818 0.16716 1.17442 0.81418 0.75332 0.59443 0.86392 0.75574 0.96718 0.12729 0.03829 0.16743 1.17419 0.81439 0.72725 0.67358 0.92031 0.88285 0.93439 0.20099 0.14213 0.21422 1.17419 0.81439 0.72724 0.67362 0.92041 0.88224 0.93493 0.20110 0.14112 0.21511 0.50529 0.25483 0.51452 0.27205 0.50876 0.23982 0.51681 0.25681 0.51678 0.25682 0.51453 0.27208 0.50876 0.23982 0.47128 0.15398 0.51161 0.25976 0.51465 0.26313 0.51465 0.26314 0.51163 0.25981 0.51005 0.26392 0.51078 0.26062 0.50819 0.23180 0.51005 0.26393 0.50817 0.23171 0.51079 0.26065 -3.5123 -0.0032 1.7458 3.9222 -86.5507 -78.1057 -94.9512 0.0185 2.1021 0.0757 -0.0149 8.4302 -8.4153 0.0185 2.1021 0.0757 27.1120 1.6410 -14.3400 -23.0885 0.5606 -18.8147 19.0920 0.7060 0.6401 -0.1802 -914.4285 -2608.0799 -810.6207 -0.7238 -130.5955 -0.7129 -3.5463 -114.1770 -5.9704 -563.5724 -273.7307 -646.6250 -1.3563 -24.0446 -0.4254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649710 0.000000 3.649540 3.156040 0.000000 2.757564 2.332780 4.116274 0.000000 2.757752 4.114483 2.332770 3.642065 0.000000 2.427785 2.870631 2.870428 3.698578 3.699128 0.000000 1.448099 2.449710 2.449796 2.474099 2.474034 1.558060 0.000000 2.923315 3.291735 4.342770 3.915897 4.960260 1.546005 2.551446 0.000000 2.924241 4.342258 3.289045 4.960186 3.916427 1.546002 2.551364 2.544571 0.000000 2.442929 1.382522 3.120004 1.252021 3.254144 2.606142 1.560216 3.064066 3.961119 0.000000 2.442939 3.119181 1.382491 3.255060 1.252020 2.606319 1.560252 3.961325 3.063231 2.477957 0.000000 4.876661 1.501371 4.420080 2.780403 5.259540 4.326295 3.844613 4.476131 5.827025 2.453377 4.425426 0.000000 4.876601 4.419386 1.501372 5.261277 2.780496 4.326371 3.844707 5.827609 4.473868 4.425883 2.453406 5.475191 0.000000 5.373925 2.493692 5.643679 3.339908 6.381747 4.815046 4.574247 4.449076 6.359897 3.215405 5.519174 1.530303 6.841532 0.000000 5.374726 5.643573 2.493701 6.383910 3.341776 4.815955 4.575155 6.360770 4.447653 5.520197 3.216402 6.841884 1.530306 8.121567 0.000000 3.356834 2.530744 2.531827 4.028078 4.029207 1.104222 2.145879 2.177161 2.177115 2.797351 2.798271 3.943784 3.945169 4.566762 4.569197 0.000000 3.917551 4.069617 4.948552 4.984918 5.831890 2.183757 3.511696 1.105160 2.760179 4.075954 4.779299 5.195783 6.383867 5.060678 6.784338 2.536378 0.000000 2.586086 3.996730 4.930658 3.997110 5.060724 2.191924 2.800700 1.103328 2.819625 3.416395 4.268763 5.130190 6.386627 5.016689 6.829511 3.096248 1.792340 0.000000 3.342939 2.740054 4.619737 3.475874 5.296518 2.209564 2.826947 1.105239 3.518160 2.728127 4.278646 3.661661 6.116441 3.413340 6.874867 2.515672 1.784566 1.791288 0.000000 3.344848 4.617816 2.736002 5.296662 3.477342 2.209450 2.827057 3.518068 1.105235 4.278041 2.727399 6.114484 3.658249 6.872757 3.411258 2.515193 3.768935 3.848412 4.384070 0.000000 3.917974 4.948405 4.067744 5.831501 4.985775 2.183748 3.511627 2.759824 1.105151 4.779100 4.075600 6.383523 5.194343 6.783559 5.059980 2.536632 2.513681 3.140257 3.768936 1.784593 0.000000 2.586809 4.930700 3.993098 5.060918 3.996241 2.191935 2.800271 2.820013 1.103327 4.268826 3.414375 6.386756 5.126532 6.829723 5.013358 3.096207 3.141389 2.646437 3.848588 1.791329 1.792333 0.000000 0.992901 3.926054 3.926623 2.500313 2.501059 3.300906 2.001335 3.820855 3.822037 2.582734 2.583363 4.982071 4.982838 5.564493 5.566333 4.113252 4.857421 3.466232 4.074562 4.077041 4.858125 3.467131 0.000000 4.952950 2.125075 4.643197 2.471259 5.075277 4.898445 4.077119 5.152360 6.345953 2.579384 4.475376 1.104232 5.547924 2.190548 6.974834 4.647975 5.995276 5.654742 4.395470 6.554854 7.035953 6.800334 4.835291 0.000000 5.668597 2.055007 4.498889 3.770188 5.716912 4.779082 4.471786 5.069995 6.212671 3.270477 4.823530 1.101276 5.384518 2.199046 6.785577 4.157878 5.646062 5.864711 4.313942 6.389043 6.679752 6.913717 5.822881 1.811480 0.000000 5.668313 4.497750 2.054999 5.718195 3.769781 4.778938 4.471588 6.213402 5.067501 4.823592 3.270190 5.384071 1.101279 6.784926 2.199003 4.158875 6.680155 6.913831 6.391385 4.309912 5.644444 5.861132 5.823234 5.538014 5.073397 0.000000 4.952524 4.642109 2.125075 5.076986 2.470386 4.898201 4.076843 6.346177 5.150136 4.475519 2.578937 5.547632 1.104232 6.974204 2.190595 4.648863 7.035987 6.800001 6.556254 4.392554 5.993793 5.651036 4.835697 5.398627 5.538239 1.811486 0.000000 6.402860 3.447087 6.540386 4.153570 7.272693 5.908196 5.619203 5.536766 7.453059 4.192857 6.467794 2.166990 7.634588 1.105838 8.984374 5.606104 6.103523 6.086696 4.482258 7.935766 7.864283 7.933034 6.513141 2.552544 2.540258 7.490587 7.704257 0.000000 5.582863 2.728330 5.754023 4.014743 6.762521 4.592223 4.718759 4.058819 6.095522 3.612233 5.761734 2.184011 7.020879 1.103696 8.201501 4.254281 4.455473 4.753271 3.007566 6.683951 6.347007 6.640891 5.953470 3.108079 2.551364 6.911082 7.318362 1.789258 0.000000 4.903897 2.802021 5.883158 2.867529 6.252836 4.759681 4.386568 4.218469 6.274067 3.037355 5.498561 2.181650 7.154134 1.102712 8.371430 4.766861 4.943666 4.555518 3.185277 6.878004 6.763719 6.571280 5.036039 2.514730 3.111514 7.259093 7.217640 1.788325 1.797311 0.000000 6.403658 6.539913 3.447082 7.274820 4.155265 5.909027 5.619999 7.453916 5.535423 6.468625 4.193708 7.634562 2.166986 8.984085 1.105841 5.608366 7.865050 7.932828 7.937886 4.480368 6.102900 6.083465 6.515009 7.704484 7.490827 2.540112 2.552681 9.787951 9.099285 9.283896 0.000000 4.905318 5.883688 2.802288 6.255602 2.870507 4.761111 4.388092 6.275077 4.217834 5.500188 3.039005 7.155075 2.181756 8.371959 1.102718 4.769747 6.764723 6.571127 6.879986 3.184823 4.943532 4.552600 5.038668 7.218897 7.260283 3.111562 2.514827 9.284671 8.496724 8.479802 1.788287 0.000000 5.583770 5.754160 2.728230 6.764474 4.016773 4.593323 4.719781 6.096558 4.057421 5.762809 3.613314 7.021363 2.184012 8.201629 1.103695 4.257038 6.347958 6.640688 6.686332 3.005185 4.454830 4.750056 5.955320 7.319100 6.911826 2.551378 3.108107 9.099680 8.132362 8.496346 1.789245 1.797291 0.000000 0.7672247 0.4107611 0.3543367 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7452 LenP2D= 24352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.16D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.589057550119 -766.727523833797 -0.138466283678 -766.832001445350 -0.104477611554 -766.032486727457 0.799514717894 -766.957637065183 -0.925150337726 -767.014100874933 -0.056463809750 -767.026909222743 -0.012808347811 -767.027609221501 -0.000699998757 -767.027618179692 -0.000008958191 -767.027767215092 -0.000149035400 -767.027767283665 -0.000000068573 -767.027767323764 -0.000000040099 -767.027767428019 -0.000000104255 -767.027767437975 -0.000000009955 -767.027767438284 -0.000000000309 -767.027767438314 -0.000000000031 -767.027767438310 0.000000000004 -767.027767438 17 7.642665003002e+02 -4.073533771445e+03 1.403302331279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38182771e+00 -1.26866480e-03 6.86848185e-01 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027874811 0.000030000 -0.015189019 -0.006445281 -0.010616048 0.013851173 -0.006356005 0.010469315 0.014005589 0.023427857 0.028130868 -0.059895332 0.023202422 -0.027469513 -0.060290920 -0.016909595 0.000026171 0.001652649 -0.005060615 0.000005602 0.002248308 0.005211920 0.005533459 -0.000023022 0.005182158 -0.005569748 -0.000079745 -0.017107460 -0.030193646 0.048701376 -0.016942403 0.029661482 0.049108079 -0.011300215 -0.002677996 0.001881496 -0.011297675 0.002685645 0.001953256 0.007092498 0.009456783 -0.001249381 0.007088780 -0.009461397 -0.001404191 0.011038571 -0.000000395 -0.003610573 -0.000779904 -0.001467098 0.006439332 0.002683381 -0.001026593 -0.001565950 -0.002800660 0.004258234 -0.000781592 -0.002810183 -0.004226867 -0.000826543 -0.000772064 0.001410336 0.006452400 0.002695231 0.001030890 -0.001549107 -0.001420071 -0.000035136 0.006378025 -0.001219821 0.002606298 -0.000219440 -0.001023087 0.006477528 -0.004534449 -0.001056804 -0.006420904 -0.004625834 -0.001230441 -0.002607628 -0.000258044 -0.004428869 0.003475519 -0.001141358 -0.001260142 -0.001344578 0.004949427 0.000218733 -0.000824264 -0.002100636 -0.004447337 -0.003446593 -0.001170065 0.000190078 0.000834806 -0.002082080 -0.001237808 0.001295468 0.004976171 0.060290920 0.014327295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.041639833933 -767.041725510700 -0.000085676768 -767.041725182380 0.000000328320 -767.041724904826 0.000000277554 -767.041723563582 0.000001341244 -767.041725225842 -0.000001662260 -767.041725205254 0.000000020588 -767.041725234128 -0.000000028874 -767.041725235459 -0.000000001331 -767.041725235715 -0.000000000256 -767.041725235744 -0.000000000029 -767.041725236 11 7.634519421741e+02 -4.039006728035e+03 1.386596817011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816383 -18.816370 -18.771998 -18.771974 -18.763991 -10.036708 -10.036670 -9.988979 -9.965461 -9.965451 -9.909496 -9.900840 -9.900825 -9.875959 -9.875937 -1.024021 -1.015976 -0.952903 -0.940548 -0.930071 -0.743547 -0.709212 -0.706821 -0.658348 -0.615198 -0.600448 -0.587275 -0.528326 -0.519304 -0.503516 -0.485796 -0.477667 -0.428796 -0.427200 -0.423317 -0.411089 -0.405436 -0.398726 -0.391046 -0.380165 -0.367811 -0.358511 -0.349750 -0.349532 -0.340361 -0.338715 -0.335368 -0.325880 -0.319909 -0.309609 -0.302483 -0.290830 -0.284186 -0.281397 -0.269533 -0.262847 -0.244306 -0.240287 -0.225117 -0.075473 -0.032575 0.029315 0.048810 0.049969 0.085406 0.088095 0.089769 0.098884 0.111576 0.118946 0.124704 0.130913 0.132691 0.135323 0.147729 0.151164 0.156784 0.160396 0.163814 0.176046 0.178418 0.183705 0.187350 0.190035 0.192431 0.196031 0.214420 0.219096 0.221016 0.230193 0.235364 0.243349 0.255743 0.262907 0.264890 0.268601 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2.589725 2.832632 2.765512 1.566377 1.551516 1.498322 1.623431 1.433714 1.563406 1.622437 1.491080 1.698488 1.592106 1.575094 1.459766 1.570080 1.503896 1.424059 1.765689 2.080474 1.450391 1.366622 1.265761 1.404580 1.304739 1.337550 1.433043 1.315043 1.517970 1.303572 1.110252 1.543434 1.572242 1.711884 1.469866 2.067614 1.339844 2.297500 2.388460 2.352920 2.489901 2.364759 2.344708 2.450351 2.292359 1.544686 2.291505 1.059590 1.234562 1.468147 1.078202 1.015136 1.206444 1.859431 1.844241 1.115533 1.299142 1.216892 1.100763 1.209513 1.297112 1.367598 1.177484 1.329047 1.224699 1.222673 1.417858 1.532470 1.285064 1.965149 1.315844 1.356103 1.399224 1.917661 1.211864 1.382502 1.506094 1.653421 2.324029 1.456558 1.624786 1.773034 1.764954 2.249813 1.403722 1.339024 2.005729 1.819344 1.559014 1.899807 1.890637 1.942753 2.275473 2.371255 2.516851 2.008677 2.619620 2.528487 1.856160 2.615792 1.980384 2.804982 2.297722 1.947670 2.031508 2.229358 2.736034 2.388692 2.231473 2.549124 2.497241 2.467320 2.661843 2.659969 2.725693 2.649771 2.956828 2.823299 2.804870 2.937680 2.988695 2.797554 2.764753 2.963234 2.902360 2.878919 2.826064 2.737044 2.977765 2.572807 2.547038 2.840011 2.563280 2.630496 2.821138 2.823064 2.857438 2.676825 2.756341 2.829388 2.704721 2.994402 2.793877 2.723358 2.822306 2.740958 2.786439 3.441213 2.994356 5.091520 5.130667 5.338295 5.418648 5.192489 57.403362 57.406605 57.404091 57.403726 57.410480 57.380808 57.380673 57.399910 57.399581 57.374286 105.849503 105.847511 105.840035 105.844400 105.838561 7.634519421741D+02 PT2265.400S 2018-04-10T05:10:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.452604 -0.241186 -0.241216 -0.193272 -0.193376 -0.043876 0.125339 -0.756957 -0.756938 0.153377 0.153750 -0.256234 -0.256190 -0.684294 -0.684341 0.239881 0.213427 0.251417 0.226386 0.226399 0.213394 0.251418 0.374732 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5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85943 0.94065 0.93806 1.03909 1.35898 1.04848 0.33528 0.53195 0.26345 1.13241 0.85925 0.95148 0.89843 1.07373 1.13456 1.20598 0.24650 0.34598 0.40010 1.13241 0.85925 0.95148 0.89844 1.07313 1.13534 1.20582 0.24586 0.34675 0.39994 1.13254 0.85913 0.97649 0.85816 1.18648 1.14413 1.04305 0.40516 0.36151 0.26081 1.13254 0.85913 0.97649 0.85814 1.18709 1.14353 1.04304 0.40548 0.36317 0.25887 1.17433 0.81411 0.72642 0.57567 0.93072 0.87355 0.80901 0.11588 0.00028 0.05587 1.17446 0.81372 0.73647 0.60216 0.74553 0.86198 0.90970 -0.00918 -0.01599 0.04534 1.17423 0.81428 0.72272 0.71411 0.91904 0.87694 0.91444 0.22360 0.16162 0.20662 1.17423 0.81428 0.72271 0.71416 0.91927 0.87631 0.91488 0.22393 0.16086 0.20708 1.17464 0.81375 0.80198 0.28774 0.78685 0.83751 0.80993 0.11338 0.08967 0.11673 1.17464 0.81375 0.80198 0.28769 0.78713 0.83535 0.81181 0.11308 0.09084 0.11578 1.17445 0.81418 0.75206 0.60928 0.85648 0.75978 0.95411 0.13693 0.04445 0.15682 1.17445 0.81418 0.75205 0.60932 0.85568 0.76195 0.95276 0.13673 0.04448 0.15695 1.17422 0.81440 0.72756 0.67699 0.92630 0.86803 0.92579 0.21532 0.12767 0.20789 1.17422 0.81440 0.72757 0.67697 0.92643 0.86737 0.92630 0.21554 0.12666 0.20867 0.51264 0.24217 0.51079 0.28113 0.50749 0.24487 0.51300 0.26467 0.51299 0.26456 0.51079 0.28111 0.50750 0.24491 0.47521 0.15106 0.51035 0.25338 0.51575 0.25820 0.51574 0.25820 0.51034 0.25336 0.50664 0.27249 0.50830 0.26366 0.50792 0.23860 0.50664 0.27248 0.50792 0.23867 0.50830 0.26366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.447693 -0.248433 -0.248423 -0.227449 -0.227477 -0.075855 0.135807 -0.727607 -0.727718 0.167826 0.167950 -0.258541 -0.258549 -0.664175 -0.664144 0.245189 0.208085 0.247635 0.222333 0.222446 0.208093 0.247589 0.373727 0.236263 0.226050 0.226052 0.236298 0.220873 0.228037 0.253485 0.220881 0.253405 0.228041 0.00000 -1.61099086e+00 -2.02060251e-03 7.56201651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0947 -0.0051 1.9221 4.5234 -85.9616 -78.7754 -94.7572 0.0168 3.3040 0.0721 0.5365 7.7227 -8.2591 0.0168 3.3040 0.0721 13.0101 1.6382 -14.3289 -31.1705 0.5586 -18.9684 16.3387 0.6862 -0.1611 -0.2543 -1059.3644 -2563.8759 -818.5798 -0.3338 -140.4972 -0.3605 -3.3990 -131.6939 -5.7567 -564.6781 -304.2328 -637.4389 -1.1746 -23.6522 -0.1556 0 -767.0417252 6.974E-9 1.725E-5 0.39887,5.741604,-6.140474,0.0124725,2.4564292,0.0535809 C01 [X(C10H18O5)] -1.6109909 -0.0020206 0.7562017 @ -0.000016769 0.000000786 0.000009068 0.000035194 -0.000026164 -0.000008791 0.000039045 0.000023408 0.000001018 -0.000000700 0.000003295 -0.000016429 0.000011408 -0.000011049 -0.000007037 0.000005078 -0.000010562 -0.000030968 0.000055266 -0.000005721 0.000077040 -0.000001434 0.000000086 0.000004037 0.000002403 -0.000002622 0.000007721 -0.000013134 0.000031888 0.000017878 -0.000032728 -0.000006221 -0.000011869 -0.000026728 0.000054806 -0.000023775 -0.000034345 -0.000053770 -0.000023761 0.000000229 -0.000014740 0.000012496 -0.000000348 0.000018145 0.000011032 0.000001540 -0.000000768 -0.000003776 0.000001519 0.000003193 0.000001786 -0.000006224 -0.000001701 0.000000527 -0.000003746 -0.000002417 -0.000003141 -0.000004642 0.000006819 0.000002180 0.000005655 -0.000006082 0.000000141 0.000000130 0.000000587 0.000001777 -0.000009718 -0.000004238 -0.000014826 -0.000005295 -0.000001574 0.000008663 -0.000006322 -0.000002081 0.000001895 -0.000009827 0.000001501 0.000001986 -0.000005049 0.000002279 0.000009757 0.000007934 -0.000011498 -0.000010475 -0.000001988 0.000000801 -0.000000825 0.000005556 0.000001762 -0.000000743 0.000005769 0.000014903 -0.000010560 0.000005619 -0.000002324 -0.000001707 -0.000003347 -0.000000729 -0.000000319 200.10399999999993 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292277 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2030.inp" -scrdir="/scratch/" chk=000292277-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000397 0.000075 0.018512 0.007504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.577953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.9162060753 186 432 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649711 0.000000 3.649540 3.156040 0.000000 2.757564 2.332780 4.116274 0.000000 2.757752 4.114482 2.332770 3.642065 0.000000 2.427786 2.870631 2.870428 3.698578 3.699128 0.000000 1.448100 2.449710 2.449796 2.474099 2.474034 1.558060 0.000000 2.923315 3.291735 4.342770 3.915896 4.960260 1.546006 2.551446 0.000000 2.924241 4.342258 3.289045 4.960186 3.916427 1.546002 2.551364 2.544572 0.000000 2.442929 1.382522 3.120003 1.252021 3.254143 2.606142 1.560216 3.064066 3.961119 0.000000 2.442939 3.119180 1.382491 3.255060 1.252020 2.606319 1.560252 3.961325 3.063232 2.477956 0.000000 4.876662 1.501371 4.420080 2.780403 5.259539 4.326295 3.844612 4.476131 5.827025 2.453377 4.425425 0.000000 4.876601 4.419386 1.501372 5.261278 2.780496 4.326371 3.844706 5.827610 4.473868 4.425882 2.453405 5.475191 0.000000 5.373926 2.493692 5.643679 3.339908 6.381747 4.815046 4.574248 4.449076 6.359898 3.215406 5.519174 1.530303 6.841532 0.000000 5.374726 5.643574 2.493701 6.383910 3.341776 4.815955 4.575155 6.360770 4.447652 5.520197 3.216402 6.841884 1.530306 8.121568 0.000000 3.356835 2.530745 2.531826 4.028079 4.029207 1.104222 2.145880 2.177162 2.177115 2.797352 2.798271 3.943785 3.945169 4.566763 4.569196 0.000000 3.917551 4.069617 4.948552 4.984918 5.831889 2.183756 3.511696 1.105160 2.760179 4.075954 4.779299 5.195783 6.383867 5.060678 6.784337 2.536378 0.000000 2.586086 3.996730 4.930658 3.997110 5.060724 2.191925 2.800701 1.103328 2.819625 3.416395 4.268764 5.130190 6.386627 5.016690 6.829511 3.096248 1.792340 0.000000 3.342938 2.740054 4.619736 3.475874 5.296517 2.209563 2.826947 1.105239 3.518160 2.728127 4.278645 3.661661 6.116440 3.413341 6.874866 2.515672 1.784565 1.791288 0.000000 3.344848 4.617816 2.736002 5.296662 3.477342 2.209450 2.827057 3.518069 1.105234 4.278041 2.727400 6.114483 3.658249 6.872757 3.411257 2.515193 3.768935 3.848411 4.384070 0.000000 3.917974 4.948405 4.067744 5.831501 4.985775 2.183749 3.511628 2.759825 1.105151 4.779100 4.075600 6.383523 5.194343 6.783560 5.059980 2.536632 2.513681 3.140257 3.768936 1.784593 0.000000 2.586809 4.930700 3.993098 5.060919 3.996242 2.191936 2.800271 2.820014 1.103328 4.268826 3.414376 6.386756 5.126532 6.829723 5.013358 3.096207 3.141388 2.646437 3.848588 1.791330 1.792333 0.000000 0.992900 3.926054 3.926623 2.500313 2.501060 3.300906 2.001336 3.820854 3.822038 2.582734 2.583363 4.982071 4.982838 5.564493 5.566334 4.113253 4.857420 3.466232 4.074561 4.077040 4.858125 3.467130 0.000000 4.952951 2.125076 4.643197 2.471259 5.075277 4.898445 4.077119 5.152360 6.345953 2.579384 4.475376 1.104233 5.547924 2.190549 6.974834 4.647976 5.995277 5.654743 4.395471 6.554854 7.035953 6.800335 4.835291 0.000000 5.668597 2.055007 4.498889 3.770187 5.716912 4.779082 4.471785 5.069995 6.212671 3.270477 4.823529 1.101276 5.384518 2.199046 6.785578 4.157878 5.646062 5.864711 4.313942 6.389043 6.679752 6.913717 5.822880 1.811480 0.000000 5.668313 4.497750 2.054999 5.718195 3.769781 4.778938 4.471587 6.213402 5.067501 4.823592 3.270190 5.384070 1.101279 6.784926 2.199004 4.158875 6.680154 6.913831 6.391384 4.309912 5.644443 5.861132 5.823234 5.538014 5.073396 0.000000 4.952524 4.642109 2.125075 5.076986 2.470387 4.898201 4.076843 6.346177 5.150136 4.475518 2.578936 5.547632 1.104232 6.974205 2.190596 4.648863 7.035986 6.800001 6.556254 4.392554 5.993793 5.651037 4.835697 5.398627 5.538239 1.811486 0.000000 6.402861 3.447088 6.540386 4.153571 7.272693 5.908196 5.619204 5.536766 7.453060 4.192858 6.467794 2.166990 7.634588 1.105838 8.984375 5.606105 6.103523 6.086697 4.482258 7.935767 7.864283 7.933035 6.513141 2.552544 2.540257 7.490587 7.704257 0.000000 5.582863 2.728329 5.754023 4.014743 6.762520 4.592223 4.718759 4.058819 6.095522 3.612234 5.761733 2.184011 7.020879 1.103696 8.201501 4.254281 4.455473 4.753271 3.007566 6.683951 6.347007 6.640890 5.953470 3.108080 2.551364 6.911081 7.318362 1.789258 0.000000 4.903898 2.802021 5.883157 2.867529 6.252835 4.759681 4.386568 4.218469 6.274067 3.037355 5.498561 2.181650 7.154134 1.102712 8.371430 4.766862 4.943665 4.555519 3.185277 6.878004 6.763719 6.571280 5.036039 2.514731 3.111514 7.259093 7.217640 1.788325 1.797310 0.000000 6.403659 6.539914 3.447083 7.274821 4.155265 5.909028 5.619999 7.453916 5.535423 6.468626 4.193708 7.634562 2.166986 8.984086 1.105842 5.608367 7.865050 7.932829 7.937886 4.480369 6.102901 6.083465 6.515009 7.704484 7.490828 2.540112 2.552681 9.787952 9.099285 9.283897 0.000000 4.905318 5.883689 2.802288 6.255603 2.870507 4.761112 4.388092 6.275078 4.217834 5.500188 3.039006 7.155076 2.181757 8.371960 1.102718 4.769747 6.764723 6.571127 6.879985 3.184823 4.943533 4.552601 5.038668 7.218897 7.260283 3.111562 2.514828 9.284672 8.496724 8.479803 1.788288 0.000000 5.583769 5.754160 2.728230 6.764474 4.016772 4.593323 4.719781 6.096558 4.057421 5.762809 3.613314 7.021363 2.184012 8.201630 1.103694 4.257038 6.347958 6.640688 6.686332 3.005185 4.454830 4.750056 5.955320 7.319100 6.911826 2.551379 3.108107 9.099680 8.132361 8.496346 1.789246 1.797290 0.000000 C10H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:8.3,9.3,11.1,12.1/rA:33OOOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s4s7;s3s5s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s1;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7672247 0.4107611 0.3543367 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= 8001 NPrTT= 40272 LenC2= 7452 LenP2D= 24352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.16D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.596799570760 -766.719403944369 -0.122604373609 -766.778897233317 -0.059493288948 -766.101010628820 0.677886604497 -766.999012728843 -0.898002100023 -767.038137133506 -0.039124404663 -767.041701399108 -0.003564265602 -767.041800583436 -0.000099184328 -767.041814693286 -0.000014109850 -767.041755943126 0.000058750160 -767.041755991496 -0.000000048370 -767.041756120033 -0.000000128537 -767.041756273210 -0.000000153178 -767.041756303309 -0.000000030099 -767.041756304339 -0.000000001030 -767.041756304378 -0.000000000039 -767.041756304453 -0.000000000075 -767.041756304 17 7.634517211304e+02 -4.039005937393e+03 1.386596253883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.65D+02 6.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 1.44D+02 3.18D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.65D-01 4.41D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 5.49D-05 7.02D-04. 53 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 3.57D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 1.70D-13 4.01D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.11D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.93D-15 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.595 0.003 118.601 0.011 2.273 117.257 194.232 0.012 177.610 0.053 11.069 242.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908.500S 2018-04-10T05:18:43.000+02:00 -18.81641 -18.81640 -18.77202 -18.77200 -18.76396 -10.03673 -10.03669 -9.98898 -9.96546 -9.96545 -9.90949 -9.90084 -9.90083 -9.87595 -9.87593 -1.02403 -1.01599 -0.95291 -0.94056 -0.93007 -0.74355 -0.70922 -0.70682 -0.65835 -0.61520 -0.60045 -0.58728 -0.52832 -0.51931 -0.50351 -0.48580 -0.47767 -0.42880 -0.42721 -0.42333 -0.41110 -0.40545 -0.39873 -0.39104 -0.38016 -0.36782 -0.35851 -0.34976 -0.34954 -0.34036 -0.33872 -0.33537 -0.32588 -0.31991 -0.30961 -0.30249 -0.29083 -0.28418 -0.28139 -0.26955 -0.26286 -0.24432 -0.24029 -0.22511 -0.07549 -0.03258 0.02930 0.04879 0.04996 0.08539 0.08807 0.08973 0.09887 0.11156 0.11893 0.12469 0.13092 0.13269 0.13528 0.14772 0.15115 0.15678 0.16040 0.16381 0.17605 0.17842 0.18371 0.18737 0.19003 0.19242 0.19603 0.21442 0.21910 0.22104 0.23016 0.23536 0.24330 0.25573 0.26289 0.26486 0.26860 0.27616 0.27802 0.29615 0.30343 0.30476 0.31274 0.32664 0.34948 0.35726 0.36094 0.36755 0.37748 0.37851 0.39908 0.41920 0.43020 0.43737 0.45750 0.47081 0.48567 0.49001 0.50068 0.50215 0.53120 0.54977 0.56382 0.59373 0.60234 0.63902 0.71956 0.72239 0.74032 0.76357 0.76904 0.76955 0.82333 0.83789 0.84188 0.84808 0.85520 0.88525 0.88783 0.90982 0.91595 0.92487 0.93311 0.97479 0.99271 0.99867 1.01148 1.06042 1.06862 1.07307 1.07721 1.08784 1.09029 1.10670 1.10881 1.12037 1.13578 1.16445 1.16581 1.19323 1.21604 1.22432 1.26043 1.27101 1.34321 1.37036 1.42002 1.66663 1.72936 1.74572 1.76887 1.79748 22.36187 22.48093 22.48131 22.55319 22.56090 22.60450 22.60705 22.63971 22.66667 22.67955 41.49834 41.51762 41.53202 41.56652 41.56966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.447801 -0.248394 -0.248378 -0.227357 -0.227377 -0.076155 0.136489 -0.727533 -0.727649 0.167461 0.167562 -0.258389 -0.258393 -0.664313 -0.664281 0.245228 0.208073 0.247609 0.222328 0.222440 0.208084 0.247564 0.373716 0.236238 0.226035 0.226037 0.236274 0.220887 0.228061 0.253530 0.220892 0.253450 0.228065 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 O O O O O C C C C C C C C C C -0.074085 -0.248394 -0.248378 -0.227357 -0.227377 0.169072 0.136489 -0.049524 -0.049561 0.167461 0.167562 0.203884 0.203917 0.038165 0.038127 0.00000 -3.80511818e-04 -1.02837344e+00 -1.45250766e+00 1.41595279e+02 3.44830318e-03 1.18601362e+02 1.13507045e-02 2.27298880e+00 1.17257180e+02 -5.7917 -2.2889 -0.0008 -0.0007 -0.0007 3.9136 12.6655 39.9523 51.6006 1 2 3 4 5 6 7 8 9 10 11 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