Gaussian 09 GINC-KIMIK2035 CBGUSER 000183588 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 334.6136095999998 0 1 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18388.inp" -scrdir="/scratch/" chk=000183588.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 000183588 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 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 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 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 17 17 18 18 19 20 21 21 23 22 19 23 23 15 16 16 20 23 15 17 10 11 24 25 12 26 27 13 28 29 14 30 31 14 15 16 18 19 20 32 21 22 22 33 34 1.7042 1.3303 1.341 1.3437 1.4242 1.4506 1.1894 1.3827 1.4238 1.2766 1.417 1.5378 1.5407 1.1082 1.1066 1.5418 1.1081 1.1065 1.4808 1.1124 1.1139 1.4837 1.1105 1.1127 1.3532 1.4935 1.488 1.4108 1.414 1.3935 1.0951 1.3997 1.4137 1.3925 1.0942 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 15 20 15 10 10 10 11 11 24 9 9 9 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 14 12 12 13 5 5 8 5 5 6 8 8 18 17 17 20 2 2 17 7 7 18 19 19 22 1 1 20 3 3 3 4 4 7 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 15 15 13 16 16 8 13 13 6 14 14 18 19 19 20 32 32 17 21 21 18 22 22 22 33 33 20 21 21 4 7 34 7 34 34 109.0341 119.0546 127.0736 112.3144 109.5449 109.8127 109.3836 109.5314 106.059 112.3239 109.5354 109.7764 109.3982 109.5391 106.0736 110.1427 110.7189 110.754 110.8862 109.3738 104.8502 109.9467 110.3409 110.4071 110.974 109.4976 105.5961 125.2963 125.8463 108.8541 124.7351 125.4204 109.8434 124.9386 106.6695 128.3913 117.3403 105.5984 137.0611 124.1706 117.4391 118.3732 119.4674 118.935 121.5921 120.0896 117.6762 122.2336 125.4396 113.1802 121.37 118.7394 120.9079 120.3526 119.6818 120.5042 119.8139 103.9965 101.4692 113.9046 104.9822 113.8314 117.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 15 15 23 23 20 20 20 17 17 15 15 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 9 9 28 28 29 29 10 10 30 30 31 31 11 11 15 15 11 11 14 14 12 12 13 13 8 8 19 19 8 8 18 18 17 17 32 32 2 2 17 17 7 7 18 18 19 19 33 33 5 5 5 5 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 16 16 20 20 23 23 23 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 13 6 14 18 22 3 4 34 5 13 18 19 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 14 15 14 15 14 15 13 16 13 16 13 16 12 16 12 16 5 8 5 8 5 6 5 6 20 32 20 32 2 21 2 21 7 22 7 22 22 33 22 33 1 21 1 21 1 20 1 20 -179.4971 0.2396 179.6849 -0.1988 12.5068 -168.6473 156.2364 -95.7181 31.621 -0.4942 179.8275 -13.3308 168.2004 59.3563 -62.424 -178.5134 -62.4059 175.8139 59.7245 -178.5038 59.7159 -56.3734 -42.1328 -165.1391 78.9888 79.7212 -43.2851 -159.1572 -164.4323 72.5613 -43.3107 -43.4581 -166.1863 77.4634 78.4004 -44.3279 -160.6782 -165.7231 71.5487 -44.8016 14.1806 -166.5578 137.0889 -43.6494 -107.7625 71.4991 15.5033 -164.9188 137.8574 -42.5647 -105.9635 73.6144 -0.929 179.4366 179.7034 0.0691 -179.5556 0.1691 -0.1923 179.5324 -179.5542 0.5974 0.0771 -179.7713 -178.9972 0.1631 -0.5417 178.6187 -1.4831 178.8035 179.9567 0.2433 179.1881 0.4307 0.0508 -178.7066 -179.5385 0.3912 0.1815 -179.8888 1.0084 -178.898 179.9071 0.0007 179.7908 -0.3036 -0.1393 179.7663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 11013 LenP2D= 34728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.96D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00521 0.00558 0.01036 0.01218 0.01276 0.01304 0.01318 0.01486 0.01776 0.01857 0.01865 0.01946 0.01989 0.02011 0.02026 0.02054 0.02089 0.02123 0.02144 0.02690 0.02916 0.03343 0.04126 0.04352 0.04540 0.04816 0.05216 0.05763 0.05900 0.07503 0.08129 0.08153 0.09169 0.09204 0.09274 0.09597 0.11322 0.12198 0.14496 0.15983 0.15999 0.16906 0.18594 0.19613 0.20043 0.21200 0.23612 0.24046 0.24328 0.24478 0.24885 0.24958 0.24997 0.24998 0.25000 0.25001 0.25036 0.25293 0.26479 0.27566 0.27814 0.27972 0.30698 0.31346 0.31799 0.32201 0.32326 0.32359 0.32552 0.32797 0.32811 0.32964 0.32981 0.33085 0.33419 0.33940 0.34034 0.34307 0.34415 0.36975 0.37460 0.40311 0.40661 0.41386 0.43445 0.44659 0.46134 0.46991 0.48046 0.48972 0.50535 0.54437 0.55102 0.58981 0.79238 1.04575 RFO step: Lambda=-9.13829011D-07. 1 2 3 0.00122414 0.00000185 0.00000000 0.00000127 0.00000092 0.00000092 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 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.40103 2.63697 2.65410 2.71102 2.72933 2.79672 2.33758 2.67925 2.66306 2.44952 2.64582 2.93172 2.93318 2.09383 2.08842 2.93388 2.09376 2.08838 2.83700 2.08931 2.09585 2.84030 2.09072 2.09622 2.59875 2.77955 2.79384 2.70402 2.69288 2.65759 2.06491 2.64901 2.68019 2.65519 2.06408 2.08861 1.86087 2.06521 2.22904 1.95348 1.90378 1.92003 1.90689 1.91134 1.86618 1.95162 1.90395 1.91986 1.90592 1.91258 1.86794 1.92213 1.94884 1.93142 1.92004 1.90055 1.83882 1.91642 1.94068 1.92576 1.92478 1.90969 1.84534 2.17343 2.20638 1.90338 2.17765 2.19706 1.90832 2.19405 1.88968 2.19943 2.10739 1.86252 2.31325 2.20108 2.04017 2.04159 2.10619 2.06212 2.11431 2.08365 2.05464 2.14489 2.15803 2.02401 2.10082 2.07399 2.09529 2.11389 2.09988 2.08457 2.09873 1.86227 1.85085 1.92573 1.93090 1.88763 2.00173 -3.12998 0.00506 3.12752 -0.00641 0.34966 -2.81929 2.85460 -1.41573 0.72492 -0.01784 3.13144 -0.14030 3.03067 1.07432 -1.03565 -3.07956 -1.03796 3.13526 1.09135 -3.07975 1.09347 -0.95044 -0.75974 -2.89825 1.34254 1.35073 -0.78777 -2.83017 -2.89383 1.25085 -0.79155 -0.77387 -2.90889 1.33245 1.33495 -0.80007 -2.84191 -2.90736 1.24081 -0.80103 0.23743 -2.90266 2.39281 -0.74729 -1.88334 1.25975 0.25326 -2.86707 2.39769 -0.72264 -1.86275 1.30010 0.01709 3.14043 -3.12577 -0.00243 3.13859 -0.00958 -0.00171 3.13331 3.12863 -0.00403 0.00554 -3.12711 -3.13236 -0.02649 -0.02016 3.08570 -0.01834 3.12597 -3.13331 0.01101 3.12942 0.01632 0.02463 -3.08847 -3.13659 -0.00077 0.00232 3.13814 0.02704 -3.11756 -3.14094 -0.00236 3.13174 -0.00687 -0.00402 3.14056 -0.00011 -0.00008 -0.00014 0.00049 -0.00001 0.00008 0.00016 -0.00007 0.00007 0.00005 0.00007 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00005 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00009 0.00006 0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00006 0.00001 -0.00008 0.00010 -0.00001 -0.00009 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00002 0.00006 0.00005 -0.00011 -0.00003 0.00002 0.00002 0.00015 -0.00008 -0.00007 0.00007 0.00005 -0.00013 0.00007 0.00010 -0.00006 -0.00001 -0.00007 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00004 0.00009 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00011 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0.00024 0.00024 0.00049 0.00049 0.00002 0.00010 0.00002 0.00010 -0.00034 -0.00020 -0.00034 -0.00020 0.00022 0.00007 0.00014 -0.00001 -0.00056 -0.00026 -0.00049 0.00126 -0.00008 0.00016 0.00005 -0.00016 -0.00012 0.00003 0.00021 0.00004 0.00009 0.00002 -0.00001 0.00009 0.00002 0.00000 0.00008 -0.00006 0.00000 0.00010 -0.00004 0.00001 -0.00001 -0.00001 0.00021 -0.00009 0.00011 -0.00004 -0.00006 -0.00002 0.00019 0.00012 0.00014 -0.00001 -0.00001 0.00022 0.00006 0.00010 0.00004 -0.00005 0.00006 -0.00021 0.00006 0.00013 0.00000 -0.00004 0.00007 -0.00021 0.00005 0.00006 -0.00003 0.00002 -0.00008 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00008 0.00006 0.00002 0.00004 -0.00006 0.00024 0.00006 -0.00031 0.00041 -0.00003 -0.00037 -0.00008 -0.00006 0.00014 0.00008 -0.00030 0.00021 0.00028 0.00023 -0.00051 -0.00018 0.00000 0.00019 0.00073 -0.00038 -0.00035 0.00035 0.00027 -0.00063 0.00038 0.00052 -0.00012 -0.00018 -0.00071 0.00016 0.00029 -0.00167 0.00153 0.00114 -0.00235 -0.00233 0.00131 0.00195 0.00099 -0.00109 0.00121 -0.00114 -0.00077 -0.00039 -0.00056 -0.00060 -0.00056 -0.00073 -0.00077 -0.00062 -0.00080 -0.00083 0.00027 0.00036 0.00034 0.00043 0.00052 0.00050 0.00042 0.00050 0.00049 0.00009 0.00015 0.00009 0.00022 0.00028 0.00021 0.00020 0.00026 0.00019 0.00015 0.00055 0.00009 0.00049 0.00008 0.00048 0.00031 0.00038 0.00026 0.00033 0.00029 0.00035 -0.00048 -0.00054 -0.00083 -0.00089 0.00127 -0.00069 0.00162 -0.00034 -0.00021 -0.00068 -0.00016 -0.00062 0.00030 0.00012 -0.00008 -0.00026 -0.00036 -0.00036 -0.00002 -0.00001 0.00024 0.00022 0.00044 0.00041 -0.00003 0.00012 -0.00003 0.00012 -0.00035 -0.00028 -0.00033 -0.00026 0.00024 0.00017 0.00008 0.00002 3.40047 2.63671 2.65361 2.71228 2.72925 2.79688 2.33763 2.67909 2.66294 2.44955 2.64603 2.93176 2.93327 2.09385 2.08842 2.93397 2.09378 2.08838 2.83708 2.08926 2.09585 2.84040 2.09068 2.09623 2.59874 2.77954 2.79405 2.70393 2.69299 2.65755 2.06485 2.64899 2.68038 2.65532 2.06422 2.08860 1.86086 2.06544 2.22910 1.95359 1.90382 1.91998 1.90695 1.91113 1.86624 1.95175 1.90395 1.91982 1.90599 1.91237 1.86799 1.92219 1.94880 1.93144 1.91996 1.90057 1.83884 1.91642 1.94066 1.92580 1.92475 1.90967 1.84538 2.17345 2.20630 1.90343 2.17767 2.19710 1.90825 2.19430 1.88973 2.19912 2.10780 1.86248 2.31287 2.20100 2.04011 2.04173 2.10627 2.06182 2.11452 2.08393 2.05487 2.14438 2.15785 2.02401 2.10100 2.07472 2.09491 2.11354 2.10024 2.08484 2.09810 1.86265 1.85137 1.92561 1.93072 1.88692 2.00189 -3.12969 0.00339 3.12906 -0.00527 0.34730 -2.82161 2.85591 -1.41378 0.72591 -0.01893 3.13265 -0.14144 3.02990 1.07393 -1.03621 -3.08015 -1.03852 3.13453 1.09058 -3.08037 1.09267 -0.95127 -0.75947 -2.89790 1.34288 1.35116 -0.78726 -2.82967 -2.89341 1.25135 -0.79106 -0.77378 -2.90874 1.33254 1.33517 -0.79979 -2.84169 -2.90715 1.24107 -0.80084 0.23758 -2.90211 2.39290 -0.74679 -1.88326 1.26023 0.25358 -2.86669 2.39796 -0.72231 -1.86246 1.30046 0.01661 3.13989 -3.12660 -0.00332 3.13986 -0.01028 -0.00008 3.13297 3.12841 -0.00471 0.00539 -3.12774 -3.13206 -0.02637 -0.02024 3.08545 -0.01871 3.12561 -3.13333 0.01099 3.12966 0.01654 0.02506 -3.08806 -3.13662 -0.00064 0.00229 3.13827 0.02669 -3.11785 -3.14127 -0.00262 3.13198 -0.00670 -0.00393 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000053 0.008087 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021580e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 17 17 18 18 19 20 21 21 23 22 19 23 23 15 16 16 20 23 15 17 10 11 24 25 12 26 27 13 28 29 14 30 31 14 15 16 18 19 20 32 21 22 22 33 34 1.7997 1.3954 1.4045 1.4346 1.4443 1.48 1.237 1.4178 1.4092 1.2962 1.4001 1.5514 1.5522 1.108 1.1051 1.5525 1.108 1.1051 1.5013 1.1056 1.1091 1.503 1.1064 1.1093 1.3752 1.4709 1.4784 1.4309 1.425 1.4063 1.0927 1.4018 1.4183 1.4051 1.0923 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 15 20 15 10 10 10 11 11 24 9 9 9 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 11 11 14 12 12 13 5 5 8 5 5 6 8 8 18 17 17 20 2 2 17 7 7 18 19 19 22 1 1 20 3 3 3 4 4 7 5 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 14 15 15 13 16 16 8 13 13 6 14 14 18 19 19 20 32 32 17 21 21 18 22 22 22 33 33 20 21 21 4 7 34 7 34 34 106.62 118.3279 127.7149 111.9264 109.0786 110.0096 109.257 109.5119 106.9245 111.8195 109.0886 109.9998 109.2009 109.583 107.0248 110.13 111.6601 110.6624 110.01 108.8937 105.3568 109.8027 111.1926 110.3379 110.2817 109.417 105.7302 124.5283 126.4163 109.0554 124.7702 125.8822 109.3384 125.7099 108.2706 126.0183 120.7447 106.7143 132.5392 126.1126 116.893 116.9744 120.6757 118.1509 121.141 119.3844 117.7222 122.8933 123.6462 115.9673 120.3679 118.8309 120.0513 121.117 120.3145 119.4369 120.2484 106.7002 106.0461 110.3362 110.6322 108.153 114.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 15 15 23 23 20 20 20 17 17 15 15 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 9 9 28 28 29 29 10 10 30 30 31 31 11 11 15 15 11 11 14 14 12 12 13 13 8 8 19 19 8 8 18 18 17 17 32 32 2 2 17 17 7 7 18 18 19 19 33 5 5 5 5 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 16 16 20 20 23 23 23 15 15 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 13 6 14 18 22 3 4 34 5 13 18 19 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 14 15 14 15 14 15 13 16 13 16 13 16 12 16 12 16 5 8 5 8 5 6 5 6 20 32 20 32 2 21 2 21 7 22 7 22 22 33 22 33 1 21 1 21 1 20 1 -179.3346 0.29 179.1938 -0.3672 20.0338 -161.5332 163.5565 -81.1156 41.5349 -1.0221 179.4186 -8.0384 173.6447 61.5538 -59.3383 -176.4457 -59.4709 179.6369 62.5296 -176.4567 62.6512 -54.4562 -43.5301 -166.0576 76.922 77.3913 -45.1362 -162.1566 -165.8043 71.6682 -45.3522 -44.3398 -166.6673 76.3437 76.4871 -45.8404 -162.8294 -166.5792 71.0933 -45.8957 13.604 -166.3104 137.0981 -42.8163 -107.9075 72.1781 14.5109 -164.2711 137.3778 -41.4042 -106.7275 74.4905 0.9793 179.9334 -179.0936 -0.1394 179.8277 -0.5491 -0.0977 179.5254 179.2572 -0.2308 0.3175 -179.1704 -179.4708 -1.5178 -1.1552 176.7978 -1.051 179.1051 -179.5253 0.6308 179.3023 0.9351 1.4111 -176.9561 -179.7134 -0.0439 0.1329 179.8025 1.5493 -178.6233 -179.9626 -0.1351 179.4356 -0.3933 -0.2303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.6136095999998 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.028588 0.000000 4.467227 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 0.74382 1.22403 0.97462 1.00934 1.09498 0.91545 1.78265 1.80371 1.80236 0.22827 0.22661 0.22719 0.67568 0.94311 0.92037 0.49762 0.91797 0.93490 1.13092 0.86134 1.02623 0.90515 1.35061 1.24969 1.34482 0.43090 0.38218 0.45576 1.13096 0.86130 1.02984 0.89112 1.20780 1.39494 1.34183 0.35518 0.48032 0.42956 1.13096 0.86130 1.02835 0.89663 1.41751 1.24560 1.28071 0.48917 0.37469 0.41185 1.13242 0.85920 0.95399 0.89897 1.16618 1.09655 1.15555 0.37772 0.30149 0.37501 1.13246 0.85916 0.98063 0.82494 1.29767 1.06755 1.04196 0.40259 0.24675 0.27075 1.13230 0.85930 0.94965 0.88172 1.16975 1.08515 1.20662 0.35303 0.22530 0.37185 1.15955 0.83048 0.87255 0.69931 0.96721 1.03557 0.98223 -0.05730 0.20087 0.28052 1.17427 0.81427 0.72143 0.62688 0.86849 0.91096 0.88519 0.11136 0.19102 0.11636 1.17427 0.81428 0.72188 0.62722 0.89856 0.88450 0.88059 0.18433 0.13150 0.10574 1.17420 0.81421 0.72279 0.64321 0.87665 0.90491 0.91727 0.09332 0.15068 0.20622 1.17421 0.81421 0.72165 0.65033 0.85707 0.90785 0.93190 0.08443 0.14396 0.22154 1.17438 0.81368 0.75621 0.46900 0.89215 0.87002 0.82884 -0.07969 0.00972 0.08047 1.17430 0.81381 0.74728 0.46794 0.91005 0.87120 0.83761 -0.03111 0.01971 0.11067 1.17446 0.81381 0.77814 0.40878 0.93283 0.79972 0.79219 0.02874 0.11778 0.15317 1.17458 0.81375 0.80382 0.22945 0.84511 0.81976 0.81060 0.17279 0.11236 0.12578 1.17428 0.81405 0.75664 0.38489 0.83961 0.91273 0.86080 -0.04190 0.07095 0.20818 1.17425 0.81397 0.74581 0.55943 0.90848 0.93142 0.82248 -0.03716 0.22707 0.25064 1.17438 0.81384 0.77902 0.29412 0.89715 0.81133 0.82637 -0.02518 0.07058 0.15199 1.17432 0.81388 0.76978 0.25492 0.89980 0.83128 0.84590 -0.11917 -0.15172 0.12202 1.17428 0.81408 0.74763 0.52898 0.90762 0.91815 0.82910 0.04671 0.16064 0.21104 1.17429 0.81391 0.74306 0.68650 0.81755 0.93048 0.87404 -0.05471 0.17663 0.23195 1.17462 0.81402 0.81483 0.39422 0.88860 0.73830 0.78834 0.11949 0.06758 0.08244 0.51283 0.27026 0.51376 0.26491 0.51278 0.27010 0.51399 0.26379 0.50504 0.23988 0.50513 0.25153 0.50769 0.24559 0.50704 0.25375 0.50374 0.17526 0.50510 0.21106 0.50875 0.26776 5.8983 -2.0722 0.9382 6.3218 -127.6747 -146.5608 -138.7924 8.7424 1.6169 5.3699 10.0013 -8.8848 -1.1165 8.7424 1.6169 5.3699 291.0741 -55.7840 -38.9086 27.9264 -46.3457 18.5024 25.1240 -15.3393 1.5465 13.3002 -9746.1383 -2239.0722 -923.2528 -162.1079 -173.4671 -345.9934 589.9647 -89.4364 556.7838 -2015.4519 -1812.3002 -548.8206 184.4451 -34.1468 -145.6308 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 0 334.6136095999998 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.165243 0.000000 4.725193 7.706848 0.000000 5.245362 6.806802 2.277875 0.000000 7.016620 5.105555 5.860834 4.189973 0.000000 9.037585 7.435525 6.766015 5.098426 2.364783 0.000000 2.960923 5.604959 2.247820 2.338546 4.940006 6.554387 0.000000 6.048548 2.743293 6.689635 5.270007 2.439606 4.723046 5.009462 0.000000 10.638170 6.415072 10.609885 8.811063 4.802671 5.299729 9.332823 4.601496 0.000000 11.246100 7.381519 10.642141 8.906101 4.802244 4.661266 9.648090 5.258260 1.551402 0.000000 9.152842 4.903027 9.437226 7.760807 3.818114 4.957012 8.013031 3.128442 1.552172 2.571864 0.000000 10.690996 7.453344 9.535924 7.748478 3.834113 3.210364 8.768668 4.963781 2.570547 1.552540 3.083370 0.000000 8.416202 4.910027 8.128661 6.425122 2.362517 3.543078 6.898383 2.466982 2.503393 2.851191 1.501276 2.551032 0.000000 9.189916 6.178015 8.180486 6.417116 2.373731 2.487737 7.296866 3.564815 2.849870 2.500111 2.546653 1.503021 1.375201 0.000000 6.980377 4.021302 6.784294 5.172904 1.444300 3.516507 5.446668 1.296228 3.916260 4.297561 2.653127 3.774631 1.470876 2.318498 0.000000 8.480606 6.337048 6.886682 5.154447 1.479960 1.236996 6.267821 3.604198 4.308236 3.914232 3.781764 2.655127 2.328838 1.478434 2.345002 0.000000 4.653167 2.435003 5.671417 4.515820 2.996508 5.353058 3.788143 1.400107 5.997395 6.616316 4.525335 6.195548 3.792564 4.729712 2.420934 4.414268 0.000000 4.109024 3.717033 4.264064 3.141403 2.919168 5.052549 2.489465 2.523752 6.906962 7.326106 5.541765 6.623712 4.511990 5.121317 3.043027 4.389219 1.430906 0.000000 4.075392 1.395424 6.319378 5.486929 4.403070 6.763725 4.210616 2.407466 6.791752 7.584335 5.263861 7.368134 4.860088 5.956468 3.648161 5.790910 1.425011 2.434738 0.000000 2.797758 4.190757 3.565478 3.088324 4.264121 6.249418 1.417798 3.784260 8.278225 8.726478 6.879399 8.019436 5.908322 6.518108 4.439058 5.710548 2.465477 1.406338 2.795527 0.000000 2.774689 2.394188 5.893659 5.476319 5.403670 7.711765 3.706317 3.719417 8.184058 8.948452 6.660696 8.650958 6.185324 7.201114 4.884765 6.858544 2.483014 2.837071 1.401796 2.448165 0.000000 1.799747 3.677839 4.581749 4.427016 5.340986 7.485376 2.404713 4.249452 8.841357 9.452995 7.359224 8.933021 6.622931 7.436695 5.197152 6.819228 2.853453 2.450732 2.416370 1.418294 1.405066 0.000000 4.316704 6.460177 1.404489 1.434610 4.549475 5.724187 1.409231 5.295661 9.248120 9.348588 8.052509 8.302817 6.768579 6.902505 5.402107 5.681279 4.317632 2.897044 5.085603 2.427397 4.857324 3.673673 0.000000 10.823409 6.762576 10.714272 8.769510 5.000135 5.400269 9.443702 4.900999 1.108008 2.181345 2.184338 2.800674 2.891879 3.113668 4.204322 4.473950 6.247941 7.080273 7.076302 8.440450 8.437798 9.042971 9.358106 0.000000 11.284554 6.745174 11.556139 9.807247 5.794807 6.364145 10.186560 5.299898 1.105147 2.191242 2.185513 3.525130 3.444212 3.906355 4.790753 5.367677 6.688859 7.721740 7.316669 9.059444 8.716769 9.500376 10.181863 1.778192 0.000000 11.234303 7.317751 10.712104 9.151202 4.976749 4.928266 9.731715 5.332896 2.181448 1.107972 2.801550 2.183907 3.105749 2.879102 4.445314 4.182827 6.660457 7.410622 7.565226 8.782131 8.917997 9.457375 9.436729 3.092794 2.535436 0.000000 12.322899 8.405312 11.619835 9.832923 5.802358 5.386364 10.682965 6.325898 2.191099 1.105123 3.525839 2.186737 3.909624 3.444357 5.361056 4.792966 7.689095 8.383568 8.649069 9.787694 10.019125 10.528720 10.344289 2.534337 2.495533 1.779297 0.000000 8.784541 4.348021 9.489468 7.776351 4.184639 5.617174 7.880252 2.972702 2.213246 3.528036 1.105617 3.993408 2.147594 3.340346 2.872994 4.412084 4.285138 5.416761 4.837621 6.678718 6.219207 7.019768 8.086313 2.458125 2.625574 3.860245 4.373020 0.000000 9.153721 4.693270 9.677555 8.199434 4.246906 5.485687 8.217843 3.296613 2.203217 2.972702 1.109075 3.686466 2.135929 3.175652 3.035516 4.321187 4.627559 5.745487 5.201027 7.023811 6.589479 7.385623 8.308190 3.093351 2.447649 2.777957 3.924792 1.761225 0.000000 11.151064 8.168986 9.638925 7.980230 4.204809 3.067772 9.092073 5.636978 3.525078 2.208237 3.997279 1.106363 3.348348 2.153125 4.404340 2.868172 6.784656 7.082613 8.003830 8.445212 9.239398 9.430259 8.487579 3.856926 4.369103 2.454180 2.616869 4.980079 4.414314 0.000000 11.130093 8.029219 9.823351 7.888278 4.283477 3.427222 9.108567 5.508958 2.961853 2.199542 3.676538 1.109274 3.178917 2.144317 4.323653 3.059025 6.701619 7.048199 7.903097 8.429203 9.161532 9.390502 8.613716 2.765164 3.915195 3.091544 2.446959 4.398743 4.471232 1.766342 0.000000 4.979409 4.598340 4.035521 2.533056 2.197642 4.093033 2.767964 2.776827 6.658759 6.903000 5.438019 6.009886 4.200307 4.534117 2.803275 3.581650 2.171829 1.092702 3.421556 2.182015 3.928913 3.447539 2.636386 6.780288 7.573757 7.048836 7.924336 5.457944 5.762163 6.392240 6.368904 0.000000 2.923251 2.614021 6.747654 6.488196 6.433616 8.761464 4.583898 4.573446 8.858382 9.711704 7.330288 9.533105 7.021696 8.116692 5.803559 7.870053 3.464252 3.929244 2.166005 3.445391 1.092263 2.180247 5.815750 9.131091 9.290874 9.648114 10.771193 6.810693 7.178981 10.151189 10.061621 5.020936 0.000000 4.796436 6.306885 2.067148 2.065836 4.018562 5.119626 2.123380 4.948669 8.756390 8.736252 7.572700 7.705303 6.256746 6.330171 4.939614 5.093829 4.112130 2.797564 4.996173 2.675825 4.953614 3.939784 1.105246 8.973143 9.680334 8.727746 9.741888 7.735828 7.741385 7.798375 8.120746 2.422889 5.944183 0.000000 0.3791405 0.1210387 0.0929793 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= 244 247 247 248 248 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 10974 LenP2D= 34530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 244 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1616.36640925502 -1616.33929614167 0.027113113346 -1616.61116476102 -0.271868619350 -1616.61514210060 -0.003977339581 -1616.72816296492 -0.113020864322 -1616.73157498531 -0.003412020385 -1616.73326745743 -0.001692472124 -1616.73354969741 -0.000282239977 -1616.73357078216 -0.000021084757 -1616.73364689678 -0.000076114621 -1616.73364633485 0.000000561939 -1616.73364720968 -0.000000874832 -1616.73364732170 -0.000000112026 -1616.73364737170 -0.000000050000 -1616.73364737766 -0.000000005961 -1616.73364737774 -0.000000000076 -1616.73364737782 -0.000000000076 -1616.73364737777 0.000000000047 -1616.73364738 18 1.611625457886e+03 -7.870133875427e+03 2.610222846227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32057702e+00 -8.15278442e-01 3.69135685e-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 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.047396080 -0.006300875 -0.001902288 0.030027726 -0.037688240 0.021502621 -0.037477423 0.013631339 -0.052925695 0.027677709 0.054693441 0.038940707 -0.016006176 -0.003690933 0.000771738 0.002553059 0.063545328 -0.051803701 0.004012525 -0.006089803 -0.008957535 -0.016493137 -0.019339087 0.010655562 0.005483252 -0.002031518 0.006728729 0.008610076 -0.000333808 -0.002845077 0.001932523 -0.011093410 0.009407574 0.009432849 0.007719200 -0.004776301 -0.024830340 -0.013079028 0.005801504 -0.001014055 0.017329509 -0.012643728 0.021443911 0.010628715 -0.004706784 0.007710817 -0.054990728 0.046513292 0.022036056 0.001222645 0.000976970 -0.003043835 0.009258623 -0.004121471 -0.024493404 0.026503814 -0.014475004 -0.001383302 -0.008190232 0.004718325 0.001042376 -0.004462798 0.002338743 0.035164978 0.002782165 0.002699141 -0.001231963 -0.039726902 0.008663858 -0.000607916 0.000855725 -0.000780904 -0.000365150 0.000272734 -0.000324610 -0.001320334 -0.000505528 0.000113740 -0.000448232 0.000051234 0.000077555 0.000105648 0.000666717 -0.004162829 -0.000426929 0.002629846 0.000682779 -0.001192572 0.000272213 0.002128881 0.000038854 -0.001410844 -0.001069230 -0.000501585 -0.002894424 0.002029762 0.002417738 0.000019098 0.000047344 -0.001457661 -0.000254188 0.000696331 0.063545328 0.018655790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1616.76516837879 -1616.76530151840 -0.000133139613 -1616.76529297500 0.000008543406 -1616.76530391647 -0.000010941469 -1616.76540445096 -0.000100534493 -1616.76540175472 0.000002696243 -1616.76540499754 -0.000003242817 -1616.76540496163 0.000000035903 -1616.76540501417 -0.000000052533 -1616.76540501514 -0.000000000973 -1616.76540501526 -0.000000000121 -1616.76540501532 -0.000000000057 -1616.76540501526 0.000000000055 -1616.76540502 13 1.610300359149e+03 -7.814514515651e+03 2.583212979347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -100.729054 -24.302141 -24.297291 -24.293207 -18.846680 -18.832395 -18.794558 -14.038909 -10.131810 -10.052082 -10.028943 -10.021616 -10.016209 -10.002927 -9.988911 -9.959664 -9.954117 -9.953550 -9.949315 -9.929244 -9.927636 -9.918725 -9.918233 -9.207826 -7.034112 -7.019909 -7.018872 -1.165308 -1.129377 -1.103360 -1.031905 -1.028057 -0.978233 -0.891350 -0.842149 -0.806827 -0.790371 -0.731444 -0.729771 -0.719810 -0.702824 -0.665775 -0.631329 -0.610790 -0.600655 -0.586353 -0.563850 -0.560691 -0.524129 -0.517238 -0.511745 -0.509596 -0.499763 -0.486811 -0.474853 -0.449901 -0.432641 -0.431079 -0.423009 -0.421118 -0.415898 -0.409534 -0.404927 -0.395590 -0.393803 -0.391890 -0.387110 -0.379122 -0.371662 -0.367982 -0.362142 -0.359241 -0.349518 -0.345367 -0.334146 -0.329225 -0.325473 -0.321118 -0.312961 -0.309268 -0.308653 -0.288443 -0.282678 -0.267557 -0.264517 -0.251018 -0.244480 -0.226649 -0.144479 -0.076299 -0.066244 -0.044036 -0.018360 0.013406 0.026272 0.031404 0.039976 0.045373 0.061461 0.070105 0.078950 0.084535 0.087050 0.090103 0.096965 0.107858 0.124425 0.129844 0.138282 0.144358 0.146900 0.160615 0.162950 0.166464 0.169729 0.173398 0.182365 0.186257 0.194752 0.204892 0.213300 0.224127 0.228558 0.235724 0.240742 0.245528 0.258441 0.261217 0.264852 0.267780 0.276908 0.277949 0.279910 0.288179 0.294692 0.299852 0.306322 0.310980 0.317382 0.328123 0.334360 0.340078 0.343495 0.349974 0.355165 0.367163 0.371319 0.372409 0.377723 0.379427 0.391089 0.392757 0.397417 0.406490 0.424979 0.426596 0.448292 0.450868 0.457567 0.468607 0.477352 0.484451 0.492150 0.497513 0.515929 0.529160 0.532384 0.558319 0.566714 0.576183 0.583561 0.592385 0.617795 0.625929 0.632793 0.662268 0.667785 0.686089 0.696304 0.704562 0.725953 0.735829 0.749689 0.760782 0.766344 0.779248 0.800699 0.820384 0.828075 0.840225 0.860334 0.873984 0.885029 0.893572 0.902353 0.914895 0.924152 0.937359 0.945582 0.950345 0.956023 0.974033 0.987490 0.998390 1.016392 1.017336 1.049451 1.059918 1.069929 1.070989 1.076819 1.086923 1.106032 1.116570 1.130747 1.134293 1.158582 1.169888 1.185884 1.192212 1.216542 1.252773 1.289009 1.384017 1.403806 1.442699 1.477960 1.674219 1.682148 1.724803 1.793844 1.933439 1.980524 5.854414 5.886981 5.889837 8.814274 22.223963 22.315650 22.334251 22.477880 22.482521 22.532037 22.551435 22.582545 22.590783 22.613841 22.645461 22.647742 22.656458 22.737987 22.758374 31.532141 41.503301 41.508303 41.519103 52.893020 52.968885 52.976781 217.718912 137.016868 37.167349 37.167469 37.167877 29.114229 29.115529 29.116484 22.044282 15.964216 15.955667 15.954492 15.955908 15.955701 15.955337 15.955359 15.952086 15.952406 15.953277 15.952611 15.956964 15.956729 15.958621 15.958367 21.398458 20.478713 20.497836 20.498764 3.328684 3.659702 3.865779 2.436575 2.755183 2.685376 2.080650 1.995904 1.608920 2.285007 1.989956 1.626974 1.726859 1.767461 2.123124 2.109256 1.495880 1.766783 1.971555 1.671892 1.632796 1.735612 2.000473 1.825925 2.096600 2.131391 2.241474 1.834874 1.200224 1.342638 1.413743 1.698321 2.055291 1.871991 1.008822 1.729861 2.038291 1.834881 1.928248 1.521713 2.810102 1.737414 2.885558 1.242942 2.867182 3.152964 2.468941 2.645730 2.441725 2.533557 1.932733 1.392972 1.398868 1.179138 2.475093 2.158126 2.117919 1.677348 1.662453 2.234686 1.918440 1.821101 1.681289 1.928273 2.768814 2.179063 1.859605 2.779336 2.998864 3.397924 2.744386 2.790359 1.334230 2.119209 1.070797 1.825509 1.592511 1.560986 1.912814 1.263828 1.614963 2.150871 1.139007 1.543930 1.826582 1.464760 1.308800 1.940062 1.515622 1.384348 1.750519 1.793090 1.730748 1.590429 1.440531 1.498056 1.714164 1.477885 1.546770 1.753591 1.589849 1.696722 1.506377 1.397425 1.796824 1.527832 1.595433 1.515329 2.041224 1.891384 1.586241 1.855785 1.563433 1.882233 1.560174 1.865317 1.888838 1.756939 1.657631 2.520833 1.885182 1.907607 2.224921 1.776187 1.587348 2.480016 1.692635 1.718201 1.902493 2.258229 2.006705 2.526161 1.960752 2.554995 1.807892 2.329343 3.005744 2.207550 1.669147 2.928651 2.347423 2.637534 2.942189 2.369652 2.515755 2.325053 2.924396 2.379762 2.676860 2.156508 2.677508 2.781653 2.648521 2.616804 2.667700 2.800183 2.654888 2.561550 2.478468 2.650706 2.757895 2.927139 2.598006 3.049049 2.850076 2.884949 2.933900 3.188370 3.015872 3.033371 3.074690 3.072019 3.066504 3.128112 2.899029 3.079342 3.045439 2.961723 2.843416 3.247816 2.829018 2.755926 2.691809 2.882065 3.056613 2.664716 3.222887 2.817208 3.116671 3.081465 2.861990 3.336377 3.380899 3.167673 2.714822 3.047818 2.862137 3.019639 2.996443 4.094916 5.226028 5.490801 5.472503 6.154335 6.396850 6.213504 16.515855 16.575699 16.515720 34.874301 57.407143 57.386452 57.410948 57.407751 57.407483 57.417582 57.409035 57.404950 57.404804 57.395547 57.373009 57.397044 57.386757 57.384390 57.397746 80.066794 105.846338 105.844560 105.840527 135.443713 135.437106 135.436574 561.959145 1.610300359149D+03 PT2974.700S 2017-10-15T07:28:26.000+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 34 Cl F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.077321 -0.137592 -0.122842 -0.136770 -0.317087 -0.124472 -0.234658 0.029013 -0.420252 -0.422868 -0.503461 -0.507152 0.185220 0.078540 0.000372 0.091996 0.019776 -0.396396 0.206391 0.558989 -0.338210 -0.393696 0.117564 0.216916 0.221333 0.217124 0.222217 0.255077 0.243339 0.246719 0.239209 0.321003 0.283847 0.223488 0.00000 -18.83239 -18.79456 -14.03891 -10.13181 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 0.74385 1.22399 0.97497 1.00969 1.09628 0.92201 1.78125 1.80323 1.80264 0.22888 0.22697 0.22744 0.65115 0.93300 0.92056 0.53767 0.93368 0.95415 1.13099 0.86130 1.02860 0.91488 1.32754 1.24625 1.34138 0.43889 0.40636 0.46839 1.13103 0.86126 1.03178 0.90782 1.20203 1.36036 1.34826 0.37985 0.47061 0.45953 1.13104 0.86127 1.02859 0.91990 1.35018 1.22099 1.33268 0.47419 0.40200 0.46511 1.13250 0.85914 0.95844 0.91222 1.14757 1.07332 1.16663 0.37349 0.29104 0.39574 1.13256 0.85908 0.98465 0.84987 1.30201 1.04133 1.02128 0.42148 0.24688 0.29661 1.13231 0.85932 0.94858 0.88745 1.17387 1.09390 1.18066 0.35858 0.25221 0.33212 1.15958 0.83043 0.87543 0.70703 0.97229 1.04301 0.96061 -0.05125 0.19514 0.27820 1.17429 0.81428 0.72151 0.63413 0.86232 0.91095 0.88243 0.10732 0.18982 0.11797 1.17429 0.81428 0.72200 0.63357 0.89931 0.87570 0.87986 0.18741 0.11811 0.11236 1.17423 0.81420 0.72377 0.64649 0.87180 0.89892 0.91832 0.09467 0.14582 0.20795 1.17423 0.81421 0.72249 0.65380 0.84551 0.90567 0.93560 0.08872 0.13743 0.22161 1.17440 0.81370 0.75666 0.47263 0.89378 0.87666 0.80958 -0.09205 0.00093 0.11293 1.17435 0.81384 0.74966 0.47063 0.90904 0.86955 0.82012 -0.03607 0.00104 0.13514 1.17450 0.81380 0.77926 0.42154 0.93263 0.78900 0.78937 0.02918 0.10397 0.15252 1.17466 0.81378 0.80254 0.26879 0.82260 0.82173 0.79157 0.17364 0.10296 0.13184 1.17430 0.81406 0.75792 0.38924 0.84901 0.90225 0.85275 -0.03410 0.05875 0.19854 1.17430 0.81395 0.74820 0.57527 0.89831 0.93065 0.81221 -0.03155 0.22490 0.25168 1.17449 0.81382 0.77657 0.35829 0.87630 0.79851 0.81562 -0.03197 0.06943 0.15521 1.17438 0.81392 0.76764 0.29385 0.88318 0.82027 0.84730 -0.09574 -0.14327 0.12401 1.17430 0.81409 0.74951 0.53542 0.90139 0.91774 0.82773 0.04481 0.15743 0.20768 1.17442 0.81393 0.73811 0.73353 0.78088 0.91193 0.86335 -0.03677 0.12459 0.21703 1.17475 0.81403 0.80692 0.42134 0.79376 0.73868 0.82530 0.09825 0.07360 0.10021 0.51263 0.27283 0.51397 0.26519 0.51265 0.27298 0.51415 0.26365 0.50743 0.23467 0.50707 0.24996 0.50862 0.24061 0.50794 0.25173 0.50268 0.15265 0.50403 0.20568 0.51027 0.26473 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 Cl F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.028586 -0.164574 -0.152531 -0.185944 -0.310077 -0.155750 -0.219007 0.029525 -0.414997 -0.416920 -0.496186 -0.499276 0.180792 0.092711 0.014248 0.095884 0.037277 -0.397911 0.193732 0.514452 -0.330106 -0.321001 0.153167 0.214534 0.220840 0.214375 0.222207 0.257898 0.242976 0.250764 0.240331 0.344679 0.290298 0.225002 0.00000 2.22519946e+00 -1.25751752e+00 3.74988583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6559 -3.1963 0.9531 6.5661 -126.7357 -151.7057 -137.7004 9.0768 2.2817 7.0224 11.9782 -12.9918 1.0135 9.0768 2.2817 7.0224 297.3078 -77.8786 -50.9121 28.6907 -49.8510 15.1560 21.6855 -18.1287 7.7226 12.0116 -9892.9225 -2392.4948 -933.4717 -220.0934 -146.6111 -407.7925 655.7275 -71.4683 588.9156 -2077.5526 -1836.7667 -574.5833 211.5560 -42.1493 -158.7165 0 -1616.765405 5.423E-9 1.051E-4 8.905531,-9.6590675,0.7535365,6.7484067,1.696414,5.2209692 C01 [X(C15H11Cl1F3N1O3)] 2.2251995 -1.2575175 0.3749886 @ 0.000113217 0.000011887 0.000009057 -0.000046266 0.000053005 -0.000037056 0.000138646 -0.000071957 0.000004392 0.000283368 0.000332593 0.000240481 -0.000023975 -0.000092038 0.000007956 0.000075262 0.000143368 -0.000077853 0.000101743 -0.000150333 0.000008701 0.000080171 -0.000037978 0.000047808 0.000027936 0.000018533 0.000017759 0.000010825 -0.000029405 -0.000000588 -0.000008145 -0.000059809 0.000023186 0.000045217 0.000053662 -0.000018389 -0.000046624 -0.000027024 -0.000025316 0.000039870 0.000007792 0.000001359 -0.000022514 0.000126672 0.000027974 -0.000090178 -0.000082241 0.000026909 -0.000121187 0.000055684 -0.000080530 -0.000038824 0.000019206 -0.000025285 0.000121518 -0.000250603 0.000144267 0.000045389 0.000085738 0.000002651 0.000151570 0.000204495 -0.000102996 -0.000377411 -0.000096711 0.000039617 -0.000466186 -0.000190435 -0.000278480 0.000002764 0.000001836 0.000004239 -0.000010021 -0.000011745 -0.000011750 0.000002478 -0.000005443 0.000001102 -0.000005167 0.000019260 0.000006210 0.000002344 0.000010061 -0.000017365 0.000000024 0.000003632 0.000002914 -0.000005820 -0.000005755 0.000013174 -0.000003124 -0.000000331 0.000002524 0.000026973 -0.000026192 0.000024868 -0.000012576 -0.000036010 0.000016082 0.000008700 0.000026585 0.000002376 334.6136095999998 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000183588 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H11ClF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.6136095999998 0 1 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18964.inp" -scrdir="/scratch/" chk=000183588-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 000183588 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 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 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| 0.000446 0.000107 0.077399 0.029191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240971e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.2357530239 260 608 260 88 88 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 34 34 34 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 0 334.6136095999998 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.165243 0.000000 4.725193 7.706849 0.000000 5.245362 6.806802 2.277875 0.000000 7.016620 5.105554 5.860834 4.189974 0.000000 9.037585 7.435525 6.766015 5.098427 2.364783 0.000000 2.960924 5.604959 2.247820 2.338545 4.940005 6.554387 0.000000 6.048549 2.743293 6.689635 5.270007 2.439606 4.723046 5.009462 0.000000 10.638171 6.415071 10.609885 8.811063 4.802671 5.299729 9.332823 4.601495 0.000000 11.246101 7.381519 10.642142 8.906101 4.802244 4.661266 9.648089 5.258260 1.551402 0.000000 9.152842 4.903027 9.437226 7.760807 3.818114 4.957012 8.013031 3.128441 1.552171 2.571864 0.000000 10.690997 7.453344 9.535925 7.748478 3.834113 3.210364 8.768668 4.963781 2.570548 1.552541 3.083370 0.000000 8.416202 4.910026 8.128661 6.425122 2.362516 3.543078 6.898382 2.466981 2.503393 2.851192 1.501276 2.551033 0.000000 9.189917 6.178015 8.180487 6.417116 2.373731 2.487736 7.296866 3.564815 2.849871 2.500111 2.546653 1.503021 1.375202 0.000000 6.980377 4.021302 6.784295 5.172905 1.444300 3.516507 5.446668 1.296228 3.916260 4.297561 2.653127 3.774631 1.470875 2.318499 0.000000 8.480607 6.337048 6.886683 5.154447 1.479960 1.236996 6.267821 3.604199 4.308236 3.914231 3.781764 2.655127 2.328838 1.478434 2.345002 0.000000 4.653167 2.435003 5.671417 4.515819 2.996508 5.353058 3.788143 1.400108 5.997395 6.616316 4.525335 6.195549 3.792564 4.729713 2.420935 4.414269 0.000000 4.109025 3.717033 4.264065 3.141403 2.919168 5.052550 2.489464 2.523752 6.906962 7.326106 5.541765 6.623713 4.511990 5.121318 3.043027 4.389220 1.430906 0.000000 4.075392 1.395425 6.319378 5.486929 4.403070 6.763725 4.210615 2.407467 6.791752 7.584335 5.263862 7.368135 4.860088 5.956468 3.648161 5.790910 1.425011 2.434737 0.000000 2.797758 4.190757 3.565478 3.088324 4.264121 6.249419 1.417797 3.784261 8.278225 8.726478 6.879400 8.019436 5.908322 6.518108 4.439059 5.710549 2.465477 1.406338 2.795527 0.000000 2.774690 2.394188 5.893658 5.476318 5.403669 7.711764 3.706317 3.719417 8.184058 8.948452 6.660696 8.650958 6.185324 7.201114 4.884765 6.858544 2.483014 2.837071 1.401796 2.448165 0.000000 1.799747 3.677839 4.581750 4.427016 5.340986 7.485377 2.404714 4.249453 8.841358 9.452996 7.359225 8.933021 6.622930 7.436695 5.197152 6.819229 2.853453 2.450732 2.416369 1.418295 1.405066 0.000000 4.316705 6.460177 1.404489 1.434610 4.549475 5.724187 1.409231 5.295662 9.248120 9.348588 8.052509 8.302817 6.768579 6.902505 5.402108 5.681280 4.317632 2.897044 5.085603 2.427397 4.857324 3.673673 0.000000 10.823409 6.762576 10.714273 8.769510 5.000135 5.400269 9.443702 4.900999 1.108008 2.181346 2.184338 2.800674 2.891880 3.113669 4.204322 4.473950 6.247941 7.080273 7.076303 8.440451 8.437797 9.042972 9.358106 0.000000 11.284554 6.745173 11.556139 9.807247 5.794806 6.364144 10.186559 5.299898 1.105146 2.191242 2.185513 3.525130 3.444212 3.906355 4.790753 5.367677 6.688858 7.721740 7.316669 9.059444 8.716768 9.500376 10.181863 1.778192 0.000000 11.234303 7.317751 10.712104 9.151201 4.976748 4.928266 9.731714 5.332895 2.181447 1.107971 2.801550 2.183907 3.105749 2.879102 4.445313 4.182826 6.660457 7.410621 7.565226 8.782131 8.917997 9.457375 9.436729 3.092794 2.535435 0.000000 12.322899 8.405311 11.619835 9.832923 5.802358 5.386364 10.682965 6.325897 2.191099 1.105123 3.525838 2.186737 3.909625 3.444357 5.361055 4.792966 7.689095 8.383568 8.649069 9.787695 10.019125 10.528720 10.344289 2.534337 2.495532 1.779297 0.000000 8.784542 4.348022 9.489469 7.776352 4.184639 5.617174 7.880252 2.972702 2.213245 3.528037 1.105618 3.993409 2.147594 3.340347 2.872995 4.412085 4.285139 5.416762 4.837622 6.678719 6.219207 7.019768 8.086314 2.458125 2.625574 3.860245 4.373019 0.000000 9.153721 4.693270 9.677555 8.199433 4.246906 5.485687 8.217843 3.296612 2.203217 2.972702 1.109075 3.686466 2.135929 3.175652 3.035515 4.321187 4.627559 5.745487 5.201027 7.023811 6.589478 7.385623 8.308190 3.093351 2.447649 2.777956 3.924792 1.761225 0.000000 11.151064 8.168986 9.638925 7.980229 4.204808 3.067771 9.092072 5.636977 3.525079 2.208238 3.997279 1.106363 3.348348 2.153124 4.404340 2.868171 6.784656 7.082613 8.003829 8.445212 9.239397 9.430259 8.487578 3.856927 4.369103 2.454180 2.616869 4.980079 4.414314 0.000000 11.130093 8.029218 9.823351 7.888278 4.283477 3.427222 9.108566 5.508958 2.961854 2.199543 3.676538 1.109274 3.178918 2.144317 4.323652 3.059024 6.701619 7.048199 7.903097 8.429203 9.161531 9.390502 8.613716 2.765164 3.915195 3.091545 2.446959 4.398743 4.471232 1.766342 0.000000 4.979408 4.598339 4.035521 2.533056 2.197643 4.093033 2.767963 2.776828 6.658759 6.903001 5.438019 6.009887 4.200307 4.534118 2.803275 3.581651 2.171828 1.092701 3.421555 2.182014 3.928912 3.447538 2.636386 6.780288 7.573756 7.048836 7.924336 5.457944 5.762163 6.392240 6.368904 0.000000 2.923252 2.614020 6.747654 6.488195 6.433616 8.761464 4.583898 4.573446 8.858382 9.711704 7.330287 9.533105 7.021695 8.116692 5.803559 7.870053 3.464251 3.929244 2.166005 3.445391 1.092263 2.180247 5.815750 9.131091 9.290874 9.648113 10.771192 6.810693 7.178980 10.151189 10.061621 5.020935 0.000000 4.796436 6.306885 2.067148 2.065836 4.018562 5.119626 2.123380 4.948669 8.756390 8.736252 7.572699 7.705303 6.256746 6.330171 4.939614 5.093829 4.112129 2.797564 4.996173 2.675824 4.953613 3.939784 1.105245 8.973143 9.680334 8.727746 9.741888 7.735828 7.741385 7.798374 8.120746 2.422888 5.944183 0.000000 C15H11ClF3NO3 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 0 334.6136095999998 AuxInfo=1/0/N:9,10,11,12,21,18,13,14,22,19,17,20,15,16,23,1,2,3,4,8,6,7,5/E:(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2,21.1/rA:34ClFFFOO1ON2CCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12s13;s5s8s13;s5s6s14;s8;s17;s2s17;s7s18;s19;s1s20s21;s3s4s7;s9;s9;s10;s10;s11;s11;s12;s12;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791405 0.1210387 0.0929793 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= 13530 NPrTT= 69893 LenC2= 10974 LenP2D= 34530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 244 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1616.40398960463 -1616.30723434525 0.096755259382 -1616.59675321002 -0.289518864765 -1616.63199634069 -0.035243130670 -1616.75012839613 -0.118132055444 -1616.76152958449 -0.011401188362 -1616.76491366075 -0.003384076253 -1616.76541970694 -0.000506046190 -1616.76545342466 -0.000033717728 -1616.76545616130 -0.000002736634 -1616.76540133630 0.000054824995 -1616.76540130494 0.000000031367 -1616.76540152354 -0.000000218605 -1616.76540177096 -0.000000247419 -1616.76540178658 -0.000000015616 -1616.76540178923 -0.000000002658 -1616.76540178950 -0.000000000261 -1616.76540178954 -0.000000000045 -1616.76540178955 -0.000000000010 -1616.76540179 19 1.610300530006e+03 -7.814515162450e+03 2.583213477631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539449. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.29D+03 3.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.78D+02 3.15D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.72D+00 2.06D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.20D-03 6.70D-03. 88 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 6.83D-07 7.10D-05. 21 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 7.09D-11 8.68D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.56D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.575 46.377 225.858 0.814 -2.892 93.885 679.770 177.664 561.374 -1.998 -7.855 153.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.900S 2017-10-15T07:41:09.000+02:00 -100.72904 -24.30214 -24.29729 -24.29319 -18.84668 -18.83239 -18.79456 -14.03891 -10.13180 -10.05208 -10.02894 -10.02161 -10.01620 -10.00293 -9.98891 -9.95965 -9.95411 -9.95355 -9.94931 -9.92924 -9.92763 -9.91873 -9.91824 -9.20782 -7.03410 -7.01990 -7.01886 -1.16530 -1.12938 -1.10336 -1.03190 -1.02805 -0.97823 -0.89135 -0.84214 -0.80683 -0.79037 -0.73144 -0.72977 -0.71981 -0.70282 -0.66577 -0.63133 -0.61079 -0.60065 -0.58635 -0.56385 -0.56069 -0.52413 -0.51723 -0.51174 -0.50959 -0.49976 -0.48681 -0.47485 -0.44990 -0.43264 -0.43108 -0.42301 -0.42112 -0.41590 -0.40953 -0.40493 -0.39559 -0.39380 -0.39189 -0.38711 -0.37912 -0.37166 -0.36798 -0.36214 -0.35924 -0.34951 -0.34536 -0.33414 -0.32922 -0.32547 -0.32112 -0.31296 -0.30927 -0.30865 -0.28844 -0.28267 -0.26756 -0.26451 -0.25101 -0.24448 -0.22665 -0.14447 -0.07630 -0.06624 -0.04403 -0.01836 0.01341 0.02628 0.03141 0.03998 0.04538 0.06147 0.07010 0.07895 0.08454 0.08705 0.09011 0.09696 0.10786 0.12442 0.12985 0.13829 0.14435 0.14692 0.16061 0.16295 0.16647 0.16973 0.17340 0.18237 0.18625 0.19475 0.20489 0.21327 0.22412 0.22857 0.23572 0.24075 0.24555 0.25844 0.26121 0.26485 0.26777 0.27691 0.27795 0.27990 0.28819 0.29468 0.29986 0.30633 0.31098 0.31740 0.32812 0.33435 0.34009 0.34350 0.34996 0.35517 0.36716 0.37132 0.37241 0.37772 0.37941 0.39110 0.39274 0.39743 0.40650 0.42502 0.42664 0.44829 0.45087 0.45758 0.46861 0.47737 0.48450 0.49213 0.49752 0.51592 0.52920 0.53238 0.55832 0.56674 0.57619 0.58354 0.59236 0.61780 0.62593 0.63278 0.66226 0.66780 0.68609 0.69628 0.70456 0.72595 0.73582 0.74970 0.76078 0.76636 0.77927 0.80069 0.82038 0.82808 0.84023 0.86034 0.87400 0.88504 0.89359 0.90235 0.91490 0.92416 0.93736 0.94558 0.95034 0.95603 0.97404 0.98748 0.99839 1.01639 1.01736 1.04946 1.05994 1.06995 1.07098 1.07685 1.08693 1.10604 1.11659 1.13074 1.13431 1.15856 1.16990 1.18588 1.19224 1.21650 1.25279 1.28902 1.38403 1.40382 1.44270 1.47800 1.67421 1.68215 1.72480 1.79385 1.93343 1.98052 5.85442 5.88699 5.88981 8.81428 22.22397 22.31565 22.33425 22.47788 22.48252 22.53203 22.55144 22.58255 22.59078 22.61384 22.64546 22.64775 22.65646 22.73799 22.75838 31.53214 41.50331 41.50831 41.51911 52.89303 52.96889 52.97679 217.71892 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 Cl F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.028664 -0.164578 -0.152534 -0.185950 -0.310080 -0.155772 -0.219077 0.029626 -0.415125 -0.416940 -0.496069 -0.499177 0.180857 0.092517 0.014177 0.095944 0.036825 -0.397764 0.193767 0.514680 -0.330016 -0.321122 0.153253 0.214575 0.220850 0.214393 0.222229 0.257885 0.242935 0.250751 0.240326 0.344708 0.290271 0.224971 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 Cl F F F O O O N C C C C C C C C C C C C C C C 0.028664 -0.164578 -0.152534 -0.185950 -0.310080 -0.155772 -0.219077 0.029626 0.020300 0.019682 0.004750 -0.008100 0.180857 0.092517 0.014177 0.095944 0.036825 -0.053057 0.193767 0.514680 -0.039745 -0.321122 0.378224 0.00000 2.10015429e+00 -1.43087412e+00 -4.65012558e-01 3.65575104e+02 4.63774765e+01 2.25858215e+02 8.13642068e-01 -2.89240943e+00 9.38847491e+01 -4.2867 -0.0019 -0.0008 0.0016 2.3764 4.4208 16.2395 28.0904 42.8300 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 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 16.0727 28.0670 42.8121 46.3071 57.4388 77.5641 97.6816 103.5296 135.4465 156.9464 165.9017 176.0376 195.5766 215.9846 262.6708 264.4794 280.4350 297.5023 315.8121 323.1138 395.8668 401.9212 439.7855 445.6528 453.9372 473.7394 504.1753 505.7410 520.7779 563.5327 573.6456 621.8926 642.7472 647.4696 654.9278 671.6474 686.2940 713.1660 731.9369 746.2613 775.1593 807.0792 814.7978 844.9826 855.7428 863.3896 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