Gaussian 09 GINC-KIMIK2132 CBGUSER 000037138 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.13781919999985 0 1 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23001.inp" -scrdir="/scratch/" chk=000037138.chk nprocshared=8 mem=31GB #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 000037138 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 19 19 19 19 19 19 16 16 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 15 16 17 18 18 19 19 22 22 22 23 23 23 24 24 24 20 20 20 21 21 21 12 22 13 23 14 24 17 15 16 17 13 14 15 16 25 26 18 19 27 20 21 28 29 30 31 32 33 34 35 36 1.3584 1.3583 1.3582 1.3581 1.3596 1.3575 1.3634 1.4257 1.3624 1.4261 1.3623 1.4261 1.225 1.38 1.3802 1.4842 1.3949 1.3948 1.395 1.3949 1.086 1.0865 1.4914 1.3461 1.0875 1.5027 1.5007 1.094 1.0957 1.0935 1.0934 1.0946 1.0946 1.0944 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 12 13 14 15 15 16 7 7 13 8 8 12 9 9 12 11 11 13 11 11 14 10 10 11 17 17 19 18 18 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 16 17 17 13 14 14 12 15 15 12 16 16 13 25 25 14 26 26 11 18 18 19 27 27 20 21 21 2 3 19 3 19 19 5 6 19 6 19 19 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.9871 117.031 117.0289 122.1656 118.9355 118.8988 119.9761 120.0273 119.9966 120.6052 119.392 120.0029 120.5729 119.4239 120.0031 118.9157 122.5167 118.55 118.916 121.5644 119.5189 119.6922 122.8817 117.3672 124.9521 116.3099 118.7356 120.2043 124.8446 114.9421 106.405 106.8145 111.4961 106.4664 113.6492 111.5821 105.9241 107.1937 112.6551 106.376 112.5549 111.6976 107.8902 112.2506 110.0658 108.1104 107.9872 110.3915 108.2482 110.6554 110.4736 108.6423 108.6704 110.0873 110.7036 108.2514 110.4882 108.6267 110.0665 108.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 23 23 13 13 13 24 24 14 14 14 16 16 17 17 15 15 17 17 15 15 16 16 7 7 14 14 7 7 13 13 8 8 12 12 9 9 12 12 10 10 11 11 17 17 27 27 18 18 18 21 21 21 18 18 18 20 20 20 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 12 12 22 22 22 13 13 23 23 23 14 14 24 24 24 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 14 28 29 30 12 15 31 32 33 12 16 34 35 36 13 25 13 25 14 26 14 26 10 18 10 18 8 15 8 15 9 16 9 16 11 25 11 25 11 26 11 26 19 27 19 27 20 21 20 21 1 2 3 1 2 3 4 5 6 4 5 6 59.9882 -120.0273 145.5674 26.5556 -96.8275 89.9936 -89.9803 -179.1824 -60.2351 61.9423 90.0018 -89.9436 -60.6228 -179.5812 61.5711 0.0 -178.453 179.9092 1.4562 0.0041 -179.6869 -179.9051 0.4039 -152.7151 29.9972 27.1971 -150.0906 0.0063 179.9801 -179.9782 -0.0044 0.079 -179.9759 -179.9365 0.0086 179.9742 -1.5108 0.0001 178.5151 179.9373 -0.3652 -0.0084 179.6891 31.1352 -149.4416 -151.6706 27.7527 179.9962 1.1436 0.5859 -178.2667 -178.9632 60.783 -59.6144 -0.0017 -120.2555 119.3471 178.9008 -61.4107 58.1821 -0.0056 119.6829 -120.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11404 LenP2D= 35801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.76D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00089 0.00257 0.00356 0.00533 0.00709 0.00775 0.01148 0.01363 0.01433 0.01685 0.01950 0.02052 0.02198 0.02229 0.02249 0.02263 0.02333 0.02423 0.02548 0.03344 0.03561 0.04242 0.10047 0.10205 0.10368 0.10734 0.10761 0.10830 0.10897 0.10964 0.11158 0.11775 0.14232 0.15743 0.15833 0.15926 0.15985 0.15992 0.16033 0.16038 0.16077 0.16098 0.16243 0.16775 0.19976 0.21261 0.21811 0.23322 0.23538 0.23810 0.24439 0.24778 0.24925 0.24956 0.25057 0.25101 0.25377 0.25440 0.25678 0.26119 0.27210 0.28111 0.31033 0.33058 0.33646 0.33939 0.34140 0.34264 0.34310 0.34361 0.34404 0.34425 0.34454 0.34495 0.35125 0.35220 0.35300 0.35825 0.36380 0.38780 0.39285 0.41712 0.42175 0.43195 0.43543 0.44573 0.46454 0.48533 0.48678 0.48781 0.49598 0.51480 0.51709 0.53321 0.53732 0.54029 0.55023 0.56642 0.60508 0.63159 0.90851 RFO step: Lambda=-1.01815956D-08. 1 2 3 0.00123988 0.00000103 0.00000000 0.00000058 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.66304 2.67269 2.68000 2.67231 2.67065 2.66782 2.65788 2.81109 2.67160 2.80471 2.63208 2.78762 2.39314 2.68401 2.67279 2.79663 2.70301 2.70756 2.65073 2.66930 2.06824 2.06705 2.87234 2.56323 2.07712 2.85918 2.85638 2.07880 2.09066 2.08392 2.07897 2.08798 2.09005 2.07989 2.07994 2.08954 2.02035 1.99953 2.13529 2.09686 2.11555 2.07075 2.10784 2.09409 2.07955 2.10041 2.06636 2.11592 2.21143 1.99335 2.07821 2.08155 2.13363 2.06800 2.11312 2.09342 2.07642 2.17068 2.02623 2.08268 2.23615 1.99163 2.04784 2.09851 2.15905 2.02558 1.86822 1.86045 1.96587 1.85024 1.95105 1.96065 1.85971 1.86450 1.95295 1.86022 1.96309 1.95659 1.83641 1.91420 1.93108 1.92254 1.93554 1.92244 1.83790 1.93690 1.91971 1.92974 1.91856 1.91963 1.94418 1.81320 1.93779 1.93561 1.91548 1.91565 1.09921 -2.10561 -3.05802 1.15774 -0.96649 1.21534 -1.95982 -3.13327 -1.04468 1.08356 0.33536 -2.82796 -1.19244 3.00604 0.94806 -0.00525 3.13194 -3.13968 -0.00249 0.02476 -3.13981 -3.12382 -0.00520 3.13359 0.08669 -0.00095 -3.04785 -0.04343 3.13270 -3.12232 0.05381 0.00583 -3.11309 3.08523 -0.03370 3.14131 0.00394 -0.03416 3.11166 -3.12644 0.03790 -0.00478 -3.12362 1.46696 -1.53782 -1.76164 1.51677 -3.02123 0.11063 -0.02024 3.11163 2.38724 0.28286 -1.79471 -0.74535 -2.84972 1.35588 2.45055 -1.73987 0.35615 -0.70040 1.39237 -2.79479 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00007 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00011 0.00011 0.00036 0.00037 0.00033 0.00024 0.00023 -0.00002 -0.00003 -0.00001 -0.00047 -0.00044 0.00033 0.00033 0.00034 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00020 0.00024 0.00022 0.00026 -0.00007 -0.00006 -0.00008 -0.00006 0.00006 0.00003 0.00006 0.00003 0.00007 0.00005 0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00063 0.00064 0.00059 0.00061 -0.00006 0.00004 -0.00007 0.00003 0.00022 0.00016 0.00019 0.00012 0.00007 0.00010 -0.00078 -0.00080 -0.00077 -0.00069 -0.00070 -0.00067 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 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0.00026 0.00026 0.00025 0.00022 0.00022 0.00021 -0.00011 -0.00010 -0.00010 -0.00007 -0.00007 -0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00007 -0.00002 0.00002 0.00007 0.00005 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00009 0.00012 0.00000 0.00001 -0.00001 -0.00008 0.00012 -0.00004 -0.00010 0.00003 0.00007 0.00015 -0.00014 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00010 -0.00008 -0.00002 -0.00004 0.00005 0.00000 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00001 -0.00001 0.00008 -0.00001 -0.00006 -0.00001 0.00001 0.00002 0.00006 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00027 0.00031 0.00020 0.00020 0.00015 0.00047 0.00041 -0.00021 -0.00024 -0.00022 -0.00229 -0.00214 0.00099 0.00100 0.00100 -0.00005 0.00002 -0.00001 0.00006 -0.00004 0.00002 -0.00008 -0.00002 0.00018 0.00022 0.00022 0.00026 -0.00007 -0.00001 -0.00012 -0.00006 0.00009 -0.00007 0.00013 -0.00003 0.00016 0.00009 0.00010 0.00003 -0.00007 -0.00012 0.00007 0.00002 0.00053 0.00060 0.00050 0.00057 -0.00007 0.00007 -0.00014 0.00000 0.00048 0.00042 0.00044 0.00035 0.00029 0.00031 -0.00089 -0.00090 -0.00087 -0.00076 -0.00077 -0.00074 2.66299 2.67267 2.68000 2.67233 2.67058 2.66780 2.65790 2.81116 2.67164 2.80478 2.63210 2.78764 2.39312 2.68400 2.67276 2.79665 2.70300 2.70756 2.65072 2.66932 2.06823 2.06705 2.87233 2.56323 2.07712 2.85923 2.85640 2.07880 2.09066 2.08391 2.07897 2.08797 2.09004 2.07989 2.07994 2.08952 2.02028 1.99944 2.13541 2.09686 2.11557 2.07074 2.10776 2.09421 2.07951 2.10031 2.06639 2.11599 2.21158 1.99321 2.07820 2.08151 2.13368 2.06799 2.11314 2.09344 2.07638 2.17068 2.02620 2.08271 2.23625 1.99155 2.04782 2.09847 2.15910 2.02558 1.86823 1.86042 1.96592 1.85025 1.95105 1.96061 1.85970 1.86450 1.95293 1.86023 1.96312 1.95660 1.83640 1.91418 1.93102 1.92254 1.93553 1.92253 1.83789 1.93684 1.91970 1.92975 1.91858 1.91969 1.94419 1.81315 1.93780 1.93563 1.91546 1.91567 1.09948 -2.10529 -3.05782 1.15794 -0.96634 1.21581 -1.95941 -3.13348 -1.04492 1.08333 0.33307 -2.83009 -1.19145 3.00704 0.94906 -0.00530 3.13197 -3.13969 -0.00242 0.02472 -3.13979 -3.12389 -0.00522 3.13377 0.08690 -0.00072 -3.04759 -0.04350 3.13269 -3.12244 0.05375 0.00592 -3.11316 3.08536 -0.03372 3.14147 0.00404 -0.03407 3.11169 -3.12651 0.03778 -0.00470 -3.12359 1.46749 -1.53722 -1.76114 1.51733 -3.02130 0.11070 -0.02038 3.11163 2.38772 0.28329 -1.79427 -0.74500 -2.84943 1.35619 2.44966 -1.74077 0.35528 -0.70115 1.39160 -2.79553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005689 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837193e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 15 16 17 18 18 19 19 22 22 22 23 23 23 24 24 24 20 20 20 21 21 21 12 22 13 23 14 24 17 15 16 17 13 14 15 16 25 26 18 19 27 20 21 28 29 30 31 32 33 34 35 36 1.4092 1.4143 1.4182 1.4141 1.4132 1.4117 1.4065 1.4876 1.4137 1.4842 1.3928 1.4751 1.2664 1.4203 1.4144 1.4799 1.4304 1.4328 1.4027 1.4125 1.0945 1.0938 1.52 1.3564 1.0992 1.513 1.5115 1.1001 1.1063 1.1028 1.1001 1.1049 1.106 1.1006 1.1007 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 12 13 14 15 15 16 7 7 13 8 8 12 9 9 12 11 11 13 11 11 14 10 10 11 17 17 19 18 18 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 7 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 16 17 17 13 14 14 12 15 15 12 16 16 13 25 25 14 26 26 11 18 18 19 27 27 20 21 21 2 3 19 3 19 19 5 6 19 6 19 19 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.7573 114.5648 122.3431 120.1413 121.2123 118.6452 120.7705 119.9825 119.1494 120.3445 118.3936 121.2332 126.7058 114.2105 119.0724 119.2638 122.2482 118.4874 121.0727 119.9443 118.9701 124.371 116.0944 119.3288 128.1219 114.112 117.3325 120.236 123.7044 116.0574 107.041 106.5962 112.6363 106.0109 111.7869 112.3369 106.5533 106.8282 111.8959 106.5827 112.477 112.1046 105.2183 109.6758 110.643 110.1532 110.898 110.1479 105.3041 110.9764 109.9913 110.5659 109.9252 109.9869 111.3932 103.8887 111.0274 110.9021 109.7489 109.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 23 23 13 13 13 24 24 14 14 14 16 16 17 17 15 15 17 17 15 15 16 16 7 7 14 14 7 7 13 13 8 8 12 12 9 9 12 12 10 10 11 11 17 17 27 27 18 18 18 21 21 21 18 18 18 20 20 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 12 12 22 22 22 13 13 23 23 23 14 14 24 24 24 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 13 14 28 29 30 12 15 31 32 33 12 16 34 35 36 13 25 13 25 14 26 14 26 10 18 10 18 8 15 8 15 9 16 9 16 11 25 11 25 11 26 11 26 19 27 19 27 20 21 20 21 1 2 3 1 2 3 4 5 6 4 5 62.9798 -120.6425 -175.2114 66.3338 -55.3756 69.6339 -112.2892 -179.523 -59.8557 62.0831 19.2145 -162.03 -68.322 172.2335 54.3201 -0.3008 179.4472 -179.8904 -0.1424 1.4185 -179.8977 -178.9814 -0.2977 179.5413 4.9668 -0.0543 -174.6288 -2.4881 179.4904 -178.8956 3.0829 0.3341 -178.3671 176.7705 -1.9307 179.9835 0.226 -1.9574 178.2851 -179.1321 2.1716 -0.2737 -178.97 84.0505 -88.1103 -100.9348 86.9044 -173.104 6.3389 -1.1598 178.2831 136.7789 16.207 -102.8295 -42.7052 -163.2771 77.6864 140.4059 -99.6873 20.4059 -40.1299 79.7769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.13781919999985 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.175420 0.000000 2.181082 2.176147 0.000000 2.039442 3.634949 3.614376 0.000000 3.600133 4.102900 4.614176 2.169417 0.000000 3.607524 4.632520 4.056065 2.185670 2.175346 0.000000 9.845345 8.987954 8.341870 9.735599 8.722869 8.052607 0.000000 7.982128 7.292460 6.186643 8.219585 7.787796 6.753628 2.769753 0.000000 9.674636 8.811195 8.689201 9.179708 7.644211 7.511468 2.770053 4.789518 0.000000 5.224955 4.979806 5.165621 4.295483 2.589085 2.969528 6.304027 5.886242 5.057883 0.000000 6.088228 5.431506 5.122178 5.759190 4.620723 4.262050 4.123149 3.632218 3.632596 2.346171 0.000000 8.565952 7.750255 7.175882 8.405123 7.363754 6.756178 1.363429 2.395168 2.394689 4.965464 2.759720 0.000000 7.528957 6.796911 5.978622 7.548696 6.818904 5.999533 2.388563 1.362353 3.664188 4.703564 2.389928 1.394918 0.000000 8.470811 7.650316 7.383640 8.087461 6.736260 6.438020 2.389114 3.664456 1.362318 4.189196 2.390060 1.394844 2.415963 0.000000 6.194717 5.548928 4.797914 6.171001 5.470186 4.705948 3.660739 2.380609 4.152079 3.533448 1.379963 2.416138 1.394958 2.789808 0.000000 7.310625 6.566630 6.464916 6.819594 5.366901 5.253650 3.661001 4.152032 2.380888 2.812735 1.380203 2.415999 2.789731 1.394867 2.416027 0.000000 4.883033 4.401664 4.354386 4.394261 3.157143 3.110892 5.607325 4.848121 4.848138 1.224984 1.484177 4.243897 3.746614 3.746401 2.467576 2.467315 0.000000 3.613952 2.985455 2.939686 3.655172 3.043188 3.004034 6.431507 5.100887 6.083874 2.389301 2.542104 5.105068 4.284608 4.888815 2.914317 3.746512 1.491442 0.000000 2.366285 2.396024 2.367344 2.380503 2.380370 2.366702 7.689028 6.176496 7.322768 2.983893 3.766525 6.364066 5.474542 6.145943 4.087994 4.951211 2.517244 1.346060 0.000000 1.358356 1.358347 1.358174 2.659803 3.490255 3.486216 8.632564 6.805414 8.541860 4.458164 4.970112 7.368008 6.333430 7.317793 5.019976 6.216015 3.885493 2.470896 1.502731 0.000000 2.635127 3.505861 3.474975 1.358112 1.359650 1.357474 8.466542 7.137558 7.823620 2.962394 4.442064 7.123300 6.351160 6.746319 4.970429 5.466428 3.058053 2.524367 1.500732 2.532280 0.000000 10.406739 9.774461 8.846893 10.241814 9.400020 8.430229 1.425692 2.908734 3.814295 7.066780 4.936406 2.378175 2.977946 3.455909 4.285909 4.630723 6.381731 7.178495 8.338324 9.264854 9.024309 0.000000 8.278744 7.303856 6.320270 8.823867 8.474049 7.625051 3.394623 1.426125 5.512135 6.690537 4.434701 3.233710 2.378195 4.467115 3.217685 4.965122 5.561181 5.559211 6.643399 7.034230 7.804253 3.738791 0.000000 10.407551 9.782287 9.530433 9.683974 8.125827 7.836043 3.395450 5.511680 1.426094 5.573631 4.434632 3.233220 4.466539 2.378112 4.964727 3.217652 5.559721 6.915752 8.054895 9.369755 8.340954 3.989441 6.441055 0.000000 5.463418 4.951481 3.889781 5.646687 5.326951 4.353162 4.524473 2.593262 5.237679 3.858509 2.166795 3.390192 2.138568 3.875392 1.086037 3.409539 2.709207 2.622080 3.594772 4.313669 4.584172 4.984294 3.275279 6.015290 0.000000 7.518056 6.798513 6.961367 6.838916 5.120755 5.352770 4.535215 5.238464 2.610607 2.576623 2.157593 3.397280 3.876147 2.149277 3.403787 1.086452 2.692229 4.077290 5.165992 6.509632 5.488870 5.524046 6.020709 3.284274 4.315248 0.000000 3.969880 2.845200 2.788143 4.476034 4.052814 4.004427 6.155236 4.660189 6.114640 3.270670 2.732429 4.905822 3.992753 4.882913 2.755567 3.936267 2.201073 1.087469 2.098086 2.647505 3.493838 6.964348 4.864101 7.103285 2.376598 4.424742 0.000000 11.457389 10.805590 9.929001 11.228785 10.294281 9.369909 2.046417 3.978367 4.074615 7.889231 5.838926 3.211457 4.018219 4.067202 5.311141 5.348225 7.292125 8.173027 9.348912 10.315667 9.989577 1.094041 4.683694 4.026442 6.056580 6.132834 7.978829 0.000000 10.007980 9.590823 8.563482 9.684626 8.881469 7.765134 2.101461 3.021208 3.898089 6.612978 4.651875 2.519611 2.949720 3.430270 4.058637 4.420199 6.012891 6.877890 7.949103 8.950096 8.487374 1.095687 4.163840 3.828351 4.718291 5.286935 6.812351 1.772766 0.000000 10.444024 9.793719 8.726200 10.459672 9.811651 8.740473 2.073195 2.569890 4.742311 7.607048 5.378815 2.946561 3.132468 4.222453 4.482210 5.301550 6.791089 7.389445 8.514864 9.292992 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1.100658 7.268558 4.345908 8.694284 4.915284 4.355989 5.667376 7.766888 6.154474 7.270775 1.813075 0.000000 10.767178 10.299423 10.020203 8.806128 8.904422 6.821891 2.766188 5.278160 2.137582 6.718124 5.098509 3.109523 4.452149 2.807522 5.285589 4.007619 6.374870 7.641261 8.385151 9.784288 8.146554 3.126782 5.849288 1.105737 6.312557 4.347540 8.214192 3.509503 2.609537 4.101917 6.629862 5.231216 6.451013 1.804577 1.804706 0.000000 0.4100634 0.1141802 0.1040357 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= 252 253 253 253 253 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11468 LenP2D= 35995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1438.52270350500 -1438.58183064287 -0.059127137864 -1438.46247720895 0.119353433912 -1438.43121949398 0.031257714978 -1438.91036390642 -0.479144412441 -1438.91497288420 -0.004608977778 -1438.92694304368 -0.011970159489 -1438.92774118423 -0.000798140547 -1438.92807298749 -0.000331803265 -1438.92813482224 -0.000061834746 -1438.92814689610 -0.000012073855 -1438.92833149066 -0.000184594565 -1438.92833172257 -0.000000231907 -1438.92833197852 -0.000000255948 -1438.92833204543 -0.000000066912 -1438.92833211692 -0.000000071496 -1438.92833211828 -0.000000001352 -1438.92833211846 -0.000000000186 -1438.92833211845 0.000000000010 -1438.92833211843 0.000000000020 -1438.92833212 20 1.435044684028e+03 -7.829917044566e+03 2.736368062088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 4160749568 MDV= 3548700473 LenX= 3548700473 LenY= 3548630336 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.23386745e+00 1.09545193e+00 2.68296566e-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 34 35 36 9 9 9 9 9 9 8 8 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 1 1 -0.041027066 0.033437671 -0.004385612 -0.000078997 0.004057836 -0.048672999 0.020966031 0.043159046 0.019384653 -0.031533984 -0.028108260 0.029194125 -0.004517922 -0.036033576 -0.025383741 0.025116963 -0.001798859 0.043651222 0.016636566 -0.009051679 -0.023932241 0.009410365 0.013498116 0.034366633 0.015631958 -0.004827354 -0.031371119 -0.017662979 -0.055418847 0.001618953 -0.035613087 -0.000016271 -0.004756179 0.004234381 0.006785531 0.004245163 -0.022593221 -0.005830303 -0.005301360 -0.013668045 -0.008624962 0.000305343 0.007122722 0.019659140 0.005400897 0.013796615 -0.013298220 -0.005607305 0.025121367 0.032950545 -0.003529605 0.000468879 0.002818906 0.002973288 -0.006956115 0.003282187 -0.003805950 0.006862448 -0.023248858 0.008465170 0.010080727 0.004537960 -0.015720646 0.014907836 0.010825664 0.019030454 0.003126155 0.013690578 -0.011887179 0.007697163 -0.009670640 0.010119198 -0.004347141 0.004026949 0.001639529 -0.002385885 -0.004338859 -0.000713855 0.001129818 0.005230063 -0.003633409 0.006369872 -0.003167941 -0.002427506 -0.004951815 -0.000714218 0.005120554 -0.002736286 0.006182878 0.004837030 0.000783730 0.002916825 0.004671539 0.004897991 -0.000910716 -0.007720311 -0.007036729 0.001820455 -0.006154309 0.003648643 0.003097567 0.008495830 0.002920191 -0.001243813 -0.004436877 -0.005821153 -0.005674540 0.005920620 0.055418847 0.016659354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1438.99790180743 -1438.99791898939 -0.000017181958 -1438.99791882968 0.000000159705 -1438.99791910786 -0.000000278182 -1438.99791912156 -0.000000013696 -1438.99791913310 -0.000000011547 -1438.99791913344 -0.000000000337 -1438.99791913354 -0.000000000094 -1438.99791913356 -0.000000000021 -1438.99791913 9 1.432743311556e+03 -7.790327505917e+03 2.718170714567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353776. IVT= 231406 IEndB= 231406 NGot= 4160749568 MDV= 3548700473 LenX= 3548700473 LenY= 3548630336 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.326825 -24.324422 -24.322246 -24.319978 -24.318367 -24.316270 -18.813145 -18.808515 -18.802580 -18.786817 -10.179528 -10.178376 -10.026015 -9.995894 -9.995080 -9.994449 -9.988429 -9.984116 -9.964230 -9.959412 -9.958423 -9.945699 -9.934456 -9.929180 -1.211276 -1.206224 -1.135516 -1.131838 -1.128649 -1.125975 -0.997280 -0.981767 -0.980338 -0.967761 -0.817076 -0.805694 -0.729817 -0.714246 -0.694634 -0.671790 -0.669185 -0.643586 -0.640250 -0.607298 -0.585554 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-0.299227 -0.307288 -0.269542 -0.177333 0.435636 0.051744 0.273092 0.256678 -0.490360 -0.545142 0.044603 -0.322354 0.215582 0.285733 0.269134 -0.526966 -0.525583 -0.492826 0.263060 0.302074 0.285335 0.235863 0.222100 0.273071 0.237639 0.249607 0.226889 0.249082 0.236147 0.210628 0.00000 3.20863864e+00 1.06663833e+00 8.39547934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1555 2.7111 0.2134 8.5970 -126.7301 -138.1924 -137.6110 1.6046 11.9726 -7.0318 7.4477 -4.0146 -3.4332 1.6046 11.9726 -7.0318 176.1618 13.7458 -3.7185 43.7371 -19.1197 37.8194 4.5668 3.7597 2.5291 -3.8178 -8499.6444 -1956.7197 -966.5460 211.4141 189.5247 311.9302 -130.4738 -17.4606 -108.9779 -1698.0772 -1618.3130 -525.9196 -32.5699 -27.9285 95.2229 0 -1438.9979191 4.517E-9 1.11E-5 5.5372056,-2.9847199,-2.5524857,1.1929768,8.9013366,-5.2279573 C01 [X(C14H12F6O4)] 3.2086386 1.0666383 0.0839548 @ 0.000000428 0.000004230 0.000002496 0.000000924 -0.000004494 -0.000002720 -0.000004363 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0.000000846 0.000005633 -0.000009778 -0.000000621 -0.000000892 -0.000009580 -0.000000315 -0.000004231 -0.000002308 0.000001060 -0.000005662 -0.000006297 -0.000002385 -0.000003001 0.000004063 -0.000004138 -0.000003439 0.000008470 -0.000002686 0.000001098 0.000005883 346.13781919999985 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037138 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H12F6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.13781919999985 0 1 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12349.inp" -scrdir="/scratch/" chk=000037138-Freq.chk nprocshared=8 mem=31GB #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 000037138 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 19 19 19 19 19 19 16 16 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 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000047 0.083631 0.028313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.4155293243 264 624 264 91 91 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.13781919999985 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270328 0.000000 2.266901 2.262316 0.000000 2.986674 4.253119 2.889297 0.000000 2.948785 4.305804 4.110615 2.266233 0.000000 4.282618 4.849365 4.262524 2.269077 2.264759 0.000000 9.791624 8.962312 8.563541 8.044335 8.629975 6.457242 0.000000 7.852539 6.962799 6.212914 6.271296 7.394597 5.375566 2.864665 0.000000 9.596597 8.884969 9.021939 8.138078 7.915121 6.039715 2.969909 4.987401 0.000000 5.264214 4.766979 5.622650 5.022400 3.867370 3.294719 6.505156 6.103513 5.044861 0.000000 6.006434 5.246214 5.411779 4.951101 4.873197 3.175913 4.245285 3.719249 3.677372 2.431047 0.000000 8.487062 7.673702 7.398140 6.875939 7.318601 5.208090 1.406491 2.467358 2.525562 5.124483 2.839036 0.000000 7.413029 6.549004 6.115202 5.893076 6.615051 4.563441 2.466305 1.413747 3.790308 4.864886 2.435705 1.430372 0.000000 8.423746 7.673647 7.699012 6.968901 6.958364 4.997414 2.458700 3.766556 1.392837 4.291675 2.461300 1.432781 2.468870 0.000000 6.095084 5.238492 4.978497 4.834404 5.381758 3.514605 3.751866 2.419146 4.243368 3.701026 1.420315 2.468655 1.402705 2.856830 0.000000 7.273461 6.565146 6.811341 6.090687 5.789437 4.053522 3.738848 4.229850 2.355608 2.879560 1.414378 2.452538 2.816218 1.412532 2.456664 0.000000 4.893627 4.226806 4.769973 4.376081 3.816836 2.750538 5.724763 4.946171 4.840192 1.266394 1.479911 4.318479 3.801400 3.798891 2.527039 2.489468 0.000000 3.575673 2.747009 3.355171 3.615199 3.367474 2.834084 6.627165 5.188634 6.218319 2.367997 2.589226 5.254327 4.366474 5.049261 2.964546 3.872506 1.519976 0.000000 2.432356 2.424455 2.435461 2.424607 2.432154 2.425639 7.425701 5.741194 7.184442 3.267117 3.581307 6.091018 5.101175 5.992934 3.745187 4.869933 2.587603 1.356405 0.000000 1.409218 1.414325 1.418196 2.854978 3.209660 3.772567 8.593503 6.575161 8.579764 4.573547 4.916921 7.306779 6.170951 7.343047 4.862017 6.262132 3.947802 2.489159 1.513011 0.000000 2.887006 3.779522 3.190829 1.414127 1.413250 1.411748 7.541631 6.067432 7.219503 3.643836 3.955411 6.255494 5.402391 6.110443 4.186296 5.054963 3.137042 2.529814 1.511531 2.565760 0.000000 10.150777 9.555616 8.811148 8.065824 8.924565 6.672229 1.487564 3.028750 4.060974 7.380414 5.085899 2.451423 3.092558 3.563294 4.402591 4.744163 6.527882 7.304254 7.883459 9.011456 7.794987 0.000000 8.838847 7.643808 7.096032 7.567920 8.646570 6.719162 3.123965 1.484188 5.490233 6.993770 4.651941 3.125252 2.438460 4.427263 3.447653 5.033931 5.873380 6.087745 6.786712 7.488260 7.321534 3.503109 0.000000 10.839582 10.182688 10.131467 9.138700 9.091345 7.093513 2.816017 5.421470 1.475146 6.471831 4.949496 3.066094 4.485768 2.512860 5.261079 3.727222 6.205503 7.530627 8.422475 9.810747 8.352179 3.631983 5.808442 0.000000 5.364609 4.465363 4.001290 4.262883 5.108395 3.460688 4.616528 2.612241 5.337793 4.056419 2.207725 3.447162 2.151724 3.950929 1.094463 3.462041 2.792001 2.623725 3.184997 4.068804 3.799381 5.102798 3.612347 6.334075 0.000000 7.505442 6.885972 7.356774 6.500257 5.811743 4.356089 4.619561 5.323656 2.533328 2.564926 2.177484 3.441251 3.910049 2.165284 3.447221 1.093836 2.692795 4.203054 5.202205 6.624794 5.327595 5.641674 6.095549 3.971772 4.370863 0.000000 3.829290 2.316729 3.465101 4.461239 4.274293 3.923766 6.971033 5.423270 6.657592 2.933531 3.128656 5.639313 4.702611 5.494057 3.365434 4.372102 2.209870 1.099165 2.101693 2.643853 3.504062 7.761981 6.086322 7.991851 2.932951 4.711676 0.000000 11.204477 10.538064 9.795867 9.134929 10.024269 7.772234 2.069313 3.803140 4.671546 8.383327 6.087773 3.333395 4.033951 4.390876 5.395531 5.667471 7.549176 8.330949 8.943310 10.039570 8.887860 1.100052 3.924719 3.961292 6.075546 6.525085 8.731146 0.000000 10.148585 9.771262 8.981038 7.877570 8.634719 6.375296 2.131911 3.717381 3.915074 7.276407 5.147780 2.781657 3.534046 3.568537 4.662511 4.693435 6.526262 7.398064 7.891670 9.109639 7.605625 1.106331 4.456776 3.399881 5.413793 5.479665 7.989432 1.809058 0.000000 9.587556 9.017036 8.092163 7.483652 8.582300 6.354290 2.141397 2.323062 4.792813 7.384641 5.019299 2.715128 2.804583 4.015465 4.081289 4.987971 6.400096 6.962351 7.426091 8.437073 7.362856 1.102764 2.951531 4.597009 4.576300 5.981338 7.403377 1.814287 1.811220 0.000000 9.253180 8.115270 7.342393 7.923797 9.231299 7.329421 3.908720 2.067626 6.488156 7.915097 5.582765 4.075579 3.329920 5.436820 4.281533 6.049364 6.745141 6.803540 7.358678 7.921335 7.859089 3.937146 1.100144 6.690779 4.253102 7.126234 6.793437 4.210865 4.910967 3.195270 0.000000 9.693562 8.493947 8.062387 8.347690 9.277014 7.264525 2.474815 2.144238 5.000903 7.307110 4.950563 2.879645 2.733798 4.159057 3.947183 5.022757 6.290498 6.729793 7.529231 8.351224 8.006006 3.015584 1.104911 5.119468 4.361388 6.034414 6.756325 3.233767 4.057446 2.779946 1.812502 0.000000 8.470368 7.044546 6.752604 7.572809 8.530563 6.779726 3.807029 2.132712 5.736089 6.687539 4.513725 3.542576 2.735839 4.635273 3.385022 5.020369 5.581879 5.681091 6.482680 7.079010 7.230559 4.453531 1.106005 6.258388 3.431883 6.030393 5.495470 4.908194 5.364028 3.980683 1.806348 1.810931 0.000000 11.294454 10.466868 10.406941 9.660903 9.768205 7.723052 2.435915 5.222056 2.138204 7.067345 5.339966 3.070682 4.478797 2.901332 5.441509 4.237741 6.683507 7.916836 8.863564 10.177280 8.922542 3.368455 5.339476 1.100633 6.475626 4.631295 8.266244 3.464813 3.439611 4.365338 6.184159 4.504149 5.802488 0.000000 11.536632 10.915231 10.982736 9.894246 9.648648 7.762358 3.903989 6.505544 2.041315 6.903930 5.692304 4.111553 5.515842 3.345253 6.180420 4.360340 6.821334 8.227736 9.140867 10.564784 9.033864 4.674563 6.870832 1.100659 7.268558 4.345908 8.694285 4.915285 4.355989 5.667376 7.766888 6.154474 7.270775 1.813075 0.000000 10.767178 10.299423 10.020203 8.806128 8.904423 6.821892 2.766187 5.278160 2.137581 6.718124 5.098510 3.109523 4.452149 2.807522 5.285590 4.007619 6.374870 7.641261 8.385151 9.784289 8.146554 3.126782 5.849288 1.105737 6.312557 4.347540 8.214193 3.509502 2.609536 4.101917 6.629862 5.231215 6.451013 1.804577 1.804707 0.000000 C14H12F6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.13781919999985 AuxInfo=1/0/N:23,24,22,15,16,18,11,17,13,14,19,12,20,21,1,2,3,4,5,6,10,8,9,7/E:(1,2)(4,5)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.1/rA:36FFFFFFOOOO1C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s7;s8s12;s9s12;s11s13;s11s14;s10s11;s17;s18;s1s2s3s19;s4s5s6s19;s7;s8;s9;s15;s16;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4100634 0.1141802 0.1040357 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= 14196 NPrTT= 74460 LenC2= 11468 LenP2D= 35995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1438.59305613265 -1438.11727408396 0.475782048695 -1438.63655403671 -0.519279952749 -1438.93452808936 -0.297974052655 -1438.97104664031 -0.036518550951 -1438.99639940740 -0.025352767093 -1438.99748284660 -0.001083439199 -1438.99788183545 -0.000398988851 -1438.99793043220 -0.000048596745 -1438.99793781741 -0.000007385208 -1438.99790774555 0.000030071862 -1438.99790239264 0.000005352906 -1438.99790859028 -0.000006197638 -1438.99790860688 -0.000000016602 -1438.99790870795 -0.000000101069 -1438.99790871715 -0.000000009195 -1438.99790871736 -0.000000000211 -1438.99790871743 -0.000000000070 -1438.99790871741 0.000000000018 -1438.99790872 19 1.432743382390e+03 -7.790327549483e+03 2.718170729051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354208. IVT= 231838 IEndB= 231838 NGot= 4160749568 MDV= 3548700041 LenX= 3548700041 LenY= 3548629904 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133285. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.48D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.95D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.82D-01 6.98D-02. 108 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.42D-04 2.07D-03. 91 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.40D-07 2.73D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.60D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.98D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.038 3.439 180.359 13.208 13.495 119.138 430.743 21.351 381.221 20.438 58.703 212.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2422.900S Thu May 4 15:31:39 2017 -24.32683 -24.32443 -24.32224 -24.31999 -24.31836 -24.31627 -18.81315 -18.80852 -18.80258 -18.78682 -10.17952 -10.17838 -10.02601 -9.99589 -9.99507 -9.99444 -9.98842 -9.98412 -9.96423 -9.95941 -9.95843 -9.94570 -9.93445 -9.92918 -1.21128 -1.20623 -1.13551 -1.13184 -1.12865 -1.12598 -0.99728 -0.98177 -0.98034 -0.96776 -0.81708 -0.80570 -0.72981 -0.71424 -0.69463 -0.67179 -0.66918 -0.64359 -0.64025 -0.60730 -0.58555 -0.56856 -0.55820 -0.54760 -0.53878 -0.52889 -0.52545 -0.51749 -0.49840 -0.48517 -0.48056 -0.46163 -0.45160 -0.44672 -0.44056 -0.42458 -0.41637 -0.41246 -0.41077 -0.41032 -0.40616 -0.40410 -0.40266 -0.39774 -0.39550 -0.38795 -0.38627 -0.38028 -0.37732 -0.37313 -0.36981 -0.36843 -0.36097 -0.36043 -0.35812 -0.35676 -0.34672 -0.32973 -0.31997 -0.31051 -0.30006 -0.29066 -0.27505 -0.24172 -0.23550 -0.22999 -0.21438 -0.12285 -0.11984 -0.05706 -0.02740 -0.01176 -0.00094 0.01691 0.02297 0.02906 0.03065 0.03761 0.03827 0.06892 0.08395 0.08578 0.09624 0.09683 0.10497 0.11596 0.12670 0.13084 0.13927 0.14345 0.14934 0.15259 0.15509 0.15993 0.16597 0.17104 0.17787 0.18266 0.19002 0.19585 0.20318 0.20667 0.21335 0.22269 0.22896 0.23420 0.24780 0.25159 0.25543 0.25980 0.26174 0.27306 0.27546 0.28481 0.28742 0.29978 0.30179 0.30717 0.31697 0.32726 0.33577 0.34304 0.34822 0.35644 0.36266 0.37012 0.37610 0.38242 0.40755 0.41004 0.42026 0.42382 0.43387 0.44424 0.44832 0.45373 0.47085 0.47632 0.47933 0.49275 0.49841 0.52089 0.54012 0.55445 0.57234 0.58652 0.59358 0.61772 0.62529 0.66275 0.69532 0.71478 0.72122 0.72692 0.73449 0.74329 0.76555 0.77676 0.78280 0.78987 0.79498 0.81717 0.82115 0.82815 0.83544 0.83904 0.85808 0.86899 0.87092 0.87683 0.89202 0.89343 0.90728 0.90910 0.94158 0.94733 0.97049 0.97989 0.99898 1.00591 1.01615 1.01962 1.03403 1.04864 1.05653 1.06290 1.07450 1.07641 1.08523 1.09687 1.10438 1.10817 1.11094 1.12339 1.13635 1.14454 1.15579 1.16125 1.16724 1.18831 1.20036 1.21892 1.26448 1.31716 1.33787 1.40883 1.66319 1.69056 1.72691 1.76875 1.77264 1.85148 1.86294 1.89424 2.17094 2.18026 22.17412 22.31914 22.38586 22.44597 22.48759 22.49533 22.50856 22.51304 22.55719 22.60985 22.64317 22.65833 22.70144 22.76366 41.51513 41.52364 41.53604 41.55585 52.87528 52.91235 52.92137 52.93717 53.03662 53.04700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 F F F F F F O O 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 H H -0.138193 -0.154629 -0.148895 -0.142022 -0.136927 -0.146471 -0.299246 -0.307275 -0.269542 -0.177337 0.435858 0.051867 0.273054 0.256661 -0.490555 -0.545217 0.044609 -0.322303 0.215537 0.285878 0.269044 -0.526985 -0.525495 -0.492900 0.263045 0.302106 0.285327 0.235878 0.222085 0.273070 0.237608 0.249596 0.226864 0.249100 0.236165 0.210641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F F F O O O O C C C C C C C C C C C C C C -0.138193 -0.154629 -0.148895 -0.142022 -0.136927 -0.146471 -0.299246 -0.307275 -0.269542 -0.177337 0.435858 0.051867 0.273054 0.256661 -0.227511 -0.243111 0.044609 -0.036976 0.215537 0.285878 0.269044 0.204048 0.188573 0.203006 0.00000 3.11560003e+00 1.31072242e+00 -1.22296361e-01 2.53038094e+02 3.43930288e+00 1.80358799e+02 1.32080372e+01 1.34952833e+01 1.19138209e+02 -6.1090 -4.6993 0.0001 0.0003 0.0005 3.4102 14.8244 17.5781 25.5662 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4788 17.4745 25.5636 26.9724 44.3294 46.3473 63.6577 92.0325 104.8371 115.1140 131.2642 135.4685 146.2594 149.9742 153.6847 171.8458 181.5496 203.5022 216.4888 224.9481 251.8025 265.2203 282.9251 284.3070 311.9756 316.6954 343.0360 364.8488 398.3861 418.4665 426.9214 441.7655 464.6345 470.7632 490.0952 511.4084 541.9377 577.1315 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