Gaussian 09 GINC-KIMIK2034 CBGUSER 000180807 EM64L-G09RevD.01 20-Sep-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 438.71481599999976 0 1 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27308.inp" -scrdir="/scratch/" chk=000180807.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180807 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 35 32 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 0 0 2 2 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 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 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 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 22 23 23 23 25 26 27 27 28 28 29 22 15 20 20 20 22 25 26 21 24 13 21 38 21 24 39 13 17 18 16 15 16 19 17 30 31 32 33 34 35 36 37 22 40 24 25 26 27 28 29 41 29 42 43 1.782 1.7458 1.8132 1.3442 1.3465 1.3588 1.3284 1.3283 1.2159 1.2155 1.43 1.3975 1.0443 1.4526 1.4104 1.0328 1.4274 1.3937 1.4935 1.3992 1.4021 1.4053 1.4894 1.4019 1.0973 1.0945 1.1006 1.1009 1.0997 1.1004 1.0997 1.102 1.5365 1.119 1.4908 1.4041 1.4041 1.3967 1.3968 1.3991 1.0913 1.399 1.0913 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 13 13 21 21 21 24 13 13 17 10 10 12 15 15 16 2 2 14 13 13 14 12 12 15 12 12 12 32 32 33 14 14 14 35 35 36 2 2 2 3 3 4 8 8 10 1 1 1 5 5 20 24 24 25 9 9 11 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 21 38 38 24 39 39 17 18 18 12 16 16 16 19 19 14 17 17 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 22 4 22 22 10 11 11 5 20 40 20 40 40 25 26 26 11 23 23 23 27 27 23 28 28 29 41 41 29 42 42 28 43 43 105.0243 124.6755 116.7765 118.5475 127.8064 112.9743 119.2193 118.0947 122.0521 119.8532 117.6214 121.8383 120.5403 118.257 122.3335 119.4092 120.8535 117.7996 121.2463 120.8957 120.2025 118.9013 120.9655 119.3371 119.6974 111.9004 111.8525 112.2518 108.0023 106.3089 106.1664 112.5399 112.5911 110.9879 106.782 106.9052 106.6617 111.2861 111.9923 108.855 102.647 112.2942 109.6941 127.2877 116.2889 116.4233 109.5215 107.4994 109.2494 108.8216 107.8311 113.868 121.9088 121.8956 116.1145 121.7588 124.5724 113.6687 118.2583 118.7532 122.9863 118.2646 118.7539 122.9793 118.5235 120.8652 120.6106 118.5285 120.8548 120.6159 120.8666 119.5647 119.5687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 20 20 15 15 15 21 21 38 38 13 13 38 38 24 24 39 39 21 21 39 39 17 17 18 18 13 13 18 18 13 13 13 17 17 17 10 10 12 12 16 16 19 19 15 15 19 19 15 15 15 16 16 16 2 2 14 14 2 2 2 3 3 3 4 4 4 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 41 41 26 26 42 42 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 20 20 20 13 13 13 13 21 21 21 21 21 21 21 21 24 24 24 24 13 13 13 13 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 17 3 4 22 12 16 12 16 8 11 8 11 8 10 8 10 9 23 9 23 10 16 10 16 15 31 15 31 32 33 34 32 33 34 14 30 14 30 2 17 2 17 13 30 13 30 35 36 37 35 36 37 12 31 12 31 1 5 40 1 5 40 1 5 40 9 11 9 11 6 27 6 27 7 28 7 28 29 41 29 41 29 42 29 42 28 43 28 43 27 43 27 43 98.4726 -85.1307 58.5689 -55.6839 -177.1486 -179.1249 0.8651 1.1537 -178.8562 0.3873 -179.7101 -179.8959 0.0067 179.7623 -0.1513 -0.2411 179.8454 -0.0879 179.9287 179.9156 -0.0677 -179.9307 0.0791 -0.0016 -179.9919 0.0206 -179.9755 -179.91 0.0938 60.8185 -60.5204 -179.7429 -119.2537 119.4074 0.1849 179.7897 0.0482 -0.2206 -179.962 176.1169 -0.1547 -4.098 179.6304 0.2545 179.9992 -179.5371 0.2076 45.2016 165.9504 -74.5623 -135.0157 -14.2669 105.2205 -176.3628 3.6333 0.0189 -179.985 -171.7399 -53.2089 67.0946 -48.0553 70.4757 -169.2208 65.4036 -176.0654 -55.7618 -88.3164 91.6664 88.2831 -91.734 -3.5061 177.0458 179.7089 0.2608 3.5064 -177.0462 -179.7082 -0.2608 -179.7411 0.579 -0.2956 -179.9755 179.7403 -0.5801 0.2955 179.9751 0.3192 -179.7166 -180.0 -0.0358 -0.3192 179.7166 -179.9996 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 258 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 43 43 43 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= 22155 NPrTT= 113224 LenC2= 15505 LenP2D= 46766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.33D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00173 0.00272 0.00403 0.00764 0.01135 0.01236 0.01315 0.01395 0.01487 0.01531 0.01597 0.01675 0.01717 0.01777 0.01919 0.01931 0.02018 0.02054 0.02091 0.02098 0.02100 0.02109 0.02117 0.02119 0.02122 0.02128 0.02235 0.02470 0.03419 0.04984 0.05572 0.06296 0.07042 0.07093 0.07211 0.07250 0.07368 0.07387 0.09160 0.14534 0.15347 0.15779 0.15895 0.15960 0.16000 0.16000 0.16003 0.16007 0.16007 0.16044 0.16065 0.16123 0.16296 0.16997 0.18359 0.20162 0.21479 0.21988 0.23011 0.23149 0.23238 0.23401 0.23774 0.24006 0.24214 0.24595 0.24831 0.24871 0.24980 0.25016 0.25020 0.25185 0.25509 0.26395 0.26725 0.27152 0.27834 0.29250 0.30092 0.30682 0.31909 0.32974 0.33396 0.33581 0.33599 0.33646 0.33658 0.33741 0.33766 0.33911 0.34276 0.34387 0.34425 0.34655 0.34663 0.36750 0.37136 0.40097 0.40689 0.41281 0.41573 0.42007 0.42463 0.43029 0.43908 0.44826 0.45458 0.45602 0.45693 0.45898 0.46279 0.47011 0.48495 0.49969 0.53569 0.54647 0.55691 0.57298 0.58607 0.75150 0.92183 0.95923 RFO step: Lambda=-1.37774365D-07. 1 2 0.00069988 0.00000024 0.00000015 0.00000003 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 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D89 D90 D91 D92 D93 D94 3.50829 3.49856 3.56072 2.69067 2.71378 2.69995 2.67092 2.63518 2.38533 2.40718 2.68326 2.60654 1.96254 2.73624 2.63011 1.93628 2.70477 2.66358 2.86859 2.68102 2.68399 2.67336 2.86547 2.66947 2.06344 2.06777 2.09284 2.09274 2.08210 2.08706 2.08318 2.08865 2.91427 2.07845 2.84411 2.68043 2.68785 2.64704 2.65452 2.66868 2.06484 2.66683 2.06518 2.06672 1.73404 2.22374 2.06598 1.99347 2.24754 1.94986 2.08339 2.05014 2.12363 2.10942 2.03629 2.13931 2.10758 2.04828 2.14439 2.09045 2.11176 2.05089 2.11898 2.12041 2.07425 2.08852 2.12095 2.08282 2.07942 1.95728 1.95658 1.93094 1.86655 1.87514 1.87294 1.94846 1.93343 1.93094 1.89332 1.86748 1.88783 1.94236 1.94178 1.92925 1.83624 1.94425 1.86674 2.23491 2.05453 1.99374 1.90409 1.95236 1.86591 1.90580 1.90146 1.93323 2.17277 2.11040 1.99889 2.13412 2.11460 2.03439 2.06596 2.04380 2.17342 2.08322 2.04553 2.15407 2.06182 2.08894 2.13243 2.07616 2.07991 2.12710 2.10180 2.09011 2.09126 1.65175 -1.54897 1.15755 -0.88414 -2.95548 3.14028 -0.00472 -0.00338 3.13481 0.00537 -3.13147 -3.13422 0.01211 3.11565 -0.03016 0.05005 -3.09576 0.01676 -3.13788 3.07734 -0.07731 3.13822 -0.00004 -0.00255 -3.14081 0.00590 -3.13891 -3.13650 0.00187 1.05313 -1.04695 -3.13688 -2.08762 2.09549 0.00557 3.13991 0.00178 -0.00522 3.13984 3.08154 0.00140 -0.07222 3.13082 0.00447 -3.14061 -3.12534 0.01276 0.90671 3.01878 -1.17098 -2.24734 -0.13527 1.95816 -3.08895 0.05585 -0.00674 3.13806 -3.02848 -0.91908 1.17493 -0.85940 1.24999 -2.93919 1.13828 -3.03551 -0.94151 -2.53615 0.61834 0.55150 -2.57719 -0.06743 3.06799 3.12503 -0.02274 0.09589 -3.07583 -3.09457 0.01690 -3.13556 0.00749 0.01213 -3.12801 3.11103 -0.02454 -0.00104 -3.13661 0.00573 3.14153 -3.13736 -0.00155 -0.01094 3.13645 3.12446 -0.01134 -0.00001 -0.00001 -0.00007 -0.00004 0.00013 0.00001 0.00007 0.00004 -0.00002 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00003 0.00002 -0.00006 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 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0.00023 0.00008 3.50822 3.49857 3.56042 2.69059 2.71411 2.70001 2.67107 2.63525 2.38531 2.40713 2.68326 2.60656 1.96254 2.73632 2.63006 1.93623 2.70475 2.66362 2.86861 2.68107 2.68404 2.67334 2.86549 2.66940 2.06344 2.06777 2.09283 2.09274 2.08210 2.08709 2.08317 2.08866 2.91434 2.07844 2.84427 2.68049 2.68773 2.64706 2.65453 2.66871 2.06483 2.66683 2.06518 2.06672 1.73408 2.22373 2.06592 1.99353 2.24749 1.94986 2.08342 2.05016 2.12364 2.10939 2.03630 2.13927 2.10761 2.04827 2.14429 2.09056 2.11163 2.05097 2.11904 2.12038 2.07425 2.08855 2.12090 2.08283 2.07945 1.95737 1.95648 1.93093 1.86657 1.87509 1.87299 1.94846 1.93337 1.93100 1.89333 1.86741 1.88790 1.94255 1.94157 1.92927 1.83625 1.94407 1.86690 2.23497 2.05451 1.99370 1.90415 1.95242 1.86590 1.90559 1.90136 1.93343 2.17295 2.11019 1.99891 2.13414 2.11452 2.03445 2.06612 2.04367 2.17337 2.08309 2.04562 2.15411 2.06182 2.08897 2.13239 2.07613 2.07994 2.12710 2.10181 2.09010 2.09126 1.65186 -1.54871 1.15754 -0.88414 -2.95557 3.14002 -0.00496 -0.00392 3.13429 0.00497 -3.13146 -3.13436 0.01240 3.11548 -0.03070 0.05021 -3.09597 0.01739 -3.13756 3.07760 -0.07735 3.13814 -0.00014 -0.00276 -3.14104 0.00595 -3.13889 -3.13634 0.00201 1.05246 -1.04763 -3.13754 -2.08841 2.09468 0.00477 3.13995 0.00212 -0.00517 3.14019 3.08161 0.00131 -0.07237 3.13051 0.00451 -3.14087 -3.12509 0.01270 0.90641 3.01845 -1.17123 -2.24785 -0.13582 1.95769 -3.08904 0.05579 -0.00669 3.13815 -3.02886 -0.91949 1.17438 -0.85965 1.24971 -2.93960 1.13804 -3.03578 -0.94191 -2.53662 0.61817 0.55092 -2.57747 -0.06710 3.06813 3.12546 -0.02249 0.09554 -3.07606 -3.09501 0.01658 -3.13575 0.00732 0.01213 -3.12798 3.11130 -0.02438 -0.00089 -3.13657 0.00554 3.14149 -3.13758 -0.00162 -0.01082 3.13641 3.12469 -0.01126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000019 0.003403 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 22 23 23 23 25 26 27 27 28 28 29 22 15 20 20 20 22 25 26 21 24 13 21 38 21 24 39 13 17 18 16 15 16 19 17 30 31 32 33 34 35 36 37 22 40 24 25 26 27 28 29 41 29 42 43 1.8565 1.8514 1.8843 1.4238 1.4361 1.4288 1.4134 1.3945 1.2623 1.2738 1.4199 1.3793 1.0385 1.448 1.3918 1.0246 1.4313 1.4095 1.518 1.4187 1.4203 1.4147 1.5163 1.4126 1.0919 1.0942 1.1075 1.1074 1.1018 1.1044 1.1024 1.1053 1.5422 1.0999 1.505 1.4184 1.4224 1.4008 1.4047 1.4122 1.0927 1.4112 1.0928 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 13 13 21 21 21 24 13 13 17 10 10 12 15 15 16 2 2 14 13 13 14 12 12 15 12 12 12 32 32 33 14 14 14 35 35 36 2 2 2 3 3 4 8 8 10 1 1 1 5 5 20 24 24 25 9 9 11 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 2 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 21 38 38 24 39 39 17 18 18 12 16 16 16 19 19 14 17 17 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 22 4 22 22 10 11 11 5 20 40 20 40 40 25 26 26 11 23 23 23 27 27 23 28 28 29 41 41 29 42 42 28 43 43 99.3534 127.4107 118.3718 114.2174 128.7744 111.7186 119.3695 117.4646 121.6748 120.8606 116.6706 122.5735 120.7556 117.3577 122.8645 119.7742 120.9948 117.5072 121.4087 121.4905 118.8456 119.6636 121.5213 119.3366 119.1419 112.1441 112.1035 110.6344 106.9457 107.4374 107.3117 111.6387 110.7774 110.6347 108.4793 106.9987 108.1645 111.2891 111.256 110.5378 105.2089 111.3975 106.9561 128.0507 117.7158 114.233 109.0962 111.8619 106.9086 109.1942 108.9455 110.7659 124.4904 120.9171 114.5277 122.2761 121.1574 116.5622 118.3706 117.101 124.5275 119.3596 117.2002 123.4189 118.1337 119.6873 122.179 118.9551 119.1702 121.8738 120.4242 119.7547 119.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D89 D90 D91 D92 D93 20 20 15 15 15 21 21 38 38 13 13 38 38 24 24 39 39 21 21 39 39 17 17 18 18 13 13 18 18 13 13 13 17 17 17 10 10 12 12 16 16 19 19 15 15 19 19 15 15 15 16 16 16 2 2 14 14 2 2 2 3 3 3 4 4 4 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 41 41 26 26 42 2 2 2 2 2 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 20 20 20 13 13 13 13 21 21 21 21 21 21 21 21 24 24 24 24 13 13 13 13 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 17 3 4 22 12 16 12 16 8 11 8 11 8 10 8 10 9 23 9 23 10 16 10 16 15 31 15 31 32 33 34 32 33 34 14 30 14 30 2 17 2 17 13 30 13 30 35 36 37 35 36 37 12 31 12 31 1 5 40 1 5 40 1 5 40 9 11 9 11 6 27 6 27 7 28 7 28 29 41 29 41 29 42 29 42 28 43 28 43 27 43 27 94.6382 -88.7494 66.3225 -50.6578 -169.3367 179.9246 -0.2702 -0.1939 179.6112 0.3079 -179.4203 -179.5777 0.6941 178.5136 -1.7281 2.8676 -177.3741 0.9605 -179.7874 176.3185 -4.4295 179.8066 -0.0023 -0.1463 -179.9553 0.3382 -179.846 -179.7085 0.1073 60.3397 -59.9859 -179.7297 -119.6116 120.0628 0.3189 179.9033 0.102 -0.2993 179.8994 176.5595 0.0802 -4.138 179.3827 0.2564 -179.9439 -179.0687 0.731 51.9507 172.9634 -67.0921 -128.763 -7.7503 112.1942 -176.9836 3.2002 -0.3861 179.7977 -173.5188 -52.6596 67.3183 -49.2401 71.6192 -168.4029 65.2186 -173.9221 -53.9443 -145.3105 35.4285 31.5988 -147.6623 -3.8637 175.7828 179.0508 -1.3028 5.4943 -176.2319 -177.3057 0.9681 -179.6544 0.4289 0.6951 -179.2216 178.2489 -1.4061 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 438.71481599999976 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.320990 0.000000 2.877062 2.619952 0.000000 3.013791 2.632337 2.100586 0.000000 2.576815 2.917663 2.881988 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10.489201 11.319068 4.992898 0.000000 9.326471 6.015092 6.302823 7.048629 8.434960 6.676545 5.448314 5.182000 3.112893 2.871012 4.553542 2.190475 2.918799 4.936104 4.514721 4.256935 3.287874 1.107481 6.427161 6.803831 4.123762 8.262225 5.484294 4.180219 6.575647 5.976077 7.806618 7.297731 8.112420 5.006561 3.517511 0.000000 8.578164 6.041822 5.615662 6.388684 8.186469 7.006522 4.984784 5.178489 3.127402 2.867853 4.544819 2.189931 2.915852 4.933874 4.513625 4.255094 3.289970 1.107428 6.419668 6.330009 4.119378 7.821843 5.479867 4.181660 6.743928 5.780091 7.961432 7.142666 8.123023 5.004438 3.522412 1.779845 0.000000 8.023755 5.216043 4.972264 6.180084 7.181433 8.291779 6.496365 6.263855 4.519231 3.951618 5.936717 2.167270 3.481817 4.900792 4.046500 4.644789 2.635358 1.101799 6.395421 5.726930 5.320940 7.106762 6.941607 5.626570 8.135702 7.273471 9.359329 8.603001 9.556281 5.604156 2.371127 1.780951 1.779473 0.000000 6.393763 2.992058 5.185687 3.808189 5.468449 9.761997 10.952917 5.715650 8.400092 5.767346 7.628448 4.934970 4.548367 2.180396 2.868253 3.322145 4.220497 6.428804 1.104423 4.057582 6.188701 4.831957 9.990756 8.563595 10.523364 11.073840 11.908832 12.411787 12.788010 3.579304 4.956406 6.864857 7.062143 6.794946 0.000000 7.249619 4.301461 5.923307 4.284833 6.841284 8.536150 10.069556 4.342639 7.648337 4.980167 6.478912 4.894090 4.038683 2.168052 3.478300 2.621758 4.637036 6.386028 1.102370 4.988326 5.060216 5.966569 8.926169 7.583158 9.354301 10.068172 10.712208 11.357106 11.643472 2.356565 5.600119 6.785255 6.811435 7.000373 1.790744 0.000000 5.487632 3.258549 4.507689 2.610025 5.340202 9.794874 10.591408 5.524650 8.274433 5.637072 7.448983 4.903944 4.455428 2.168444 2.948993 3.215710 4.262616 6.394449 1.105267 3.443922 6.018511 4.308725 9.818477 8.406223 10.442584 10.809760 11.819395 12.153979 12.612147 3.421102 5.034923 7.038062 6.783739 6.796004 1.776260 1.787877 0.000000 9.684775 6.596342 6.869834 6.976422 9.235418 4.919776 4.399804 3.231335 1.801886 1.038532 2.428527 2.581843 2.120422 4.591194 4.789246 3.408366 3.983866 2.417003 5.929929 7.188582 2.038693 8.725750 3.881201 2.393804 4.919763 4.659360 6.257462 6.049576 6.727921 3.749317 4.685555 2.248768 2.249399 3.509479 6.631435 5.968281 6.515026 0.000000 12.075340 9.096683 9.626290 9.067595 11.894656 2.135621 4.623049 2.420400 3.241133 3.256970 1.024633 5.682590 4.546679 6.447032 7.265001 5.034509 6.942094 5.852134 7.261840 9.667808 2.060212 11.154045 2.608400 2.094224 2.689759 3.937706 3.998354 4.942578 4.959256 4.528961 7.846330 5.550910 5.556646 6.947479 8.057542 6.758891 7.870525 3.438277 0.000000 2.417459 3.081575 3.390650 2.609315 2.066745 13.264307 13.102914 9.153833 10.898443 8.541667 10.715972 6.813835 7.164210 5.058112 4.538302 6.402777 5.554095 7.997459 4.641825 2.188778 9.336036 1.099870 12.862725 11.381667 13.720312 13.633021 15.109216 15.029827 15.718193 7.032663 5.560904 8.837685 8.478376 7.838150 4.427572 5.613214 3.956635 9.145939 11.333586 0.000000 16.429773 13.329677 13.820674 13.494449 16.151697 2.604205 5.292307 6.830069 5.783778 7.331947 5.058779 9.592493 8.720301 10.805351 11.498396 9.401206 10.955345 9.270025 11.655811 14.001202 6.418186 15.515761 3.467679 4.747804 2.161502 3.898662 1.092665 3.453162 2.198137 8.940377 11.704736 8.640860 8.887560 10.245117 12.358097 11.111712 12.331709 7.062240 4.490475 15.752593 0.000000 15.697882 13.255372 12.959717 13.222705 15.651323 5.293002 2.590762 8.117344 4.994058 7.466311 5.836566 9.151733 8.800274 11.218416 11.475614 9.913189 10.538099 8.275972 12.414376 13.573928 7.181277 15.103313 3.462389 4.706216 3.879803 2.159627 3.451483 1.092848 2.194230 9.853294 10.989403 7.813426 7.548431 8.989857 13.216267 12.204542 12.901865 6.735620 5.937217 15.619716 4.376669 0.000000 17.168270 14.388165 14.470979 14.442119 17.022615 4.570801 4.559687 8.386086 6.185420 8.346788 6.258785 10.382717 9.761163 12.067608 12.554689 10.679435 11.791478 9.738474 13.097936 14.885673 7.706126 16.424931 3.965331 5.468197 3.407892 3.418692 2.173344 2.173168 1.093662 10.396823 12.390556 9.150326 9.165017 10.585730 13.861783 12.697227 13.685550 7.816460 5.976860 16.807532 2.537012 2.532267 0.000000 0.4155371 0.0414924 0.0397272 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= 290 291 294 296 297 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 113224 LenC2= 15490 LenP2D= 46596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 291 292 293 293 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2309.24659208043 -2309.02599261274 0.220599467691 -2309.63119303549 -0.605200422750 -2309.67645983032 -0.045266794828 -2309.75741612400 -0.080956293680 -2309.77368286815 -0.016266744157 -2309.77521547091 -0.001532602754 -2309.77529782146 -0.000082350552 -2309.77531380696 -0.000015985504 -2309.77549556208 -0.000181755117 -2309.77550037562 -0.000004813538 -2309.77549668683 0.000003688790 -2309.77550342734 -0.000006740506 -2309.77550360132 -0.000000173980 -2309.77550360489 -0.000000003572 -2309.77550360514 -0.000000000251 -2309.77550360518 -0.000000000045 -2309.77550360517 0.000000000009 -2309.77550361 18 2.302879402672e+03 -1.142996873339e+04 3.827009481563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82532037e+00 6.69488386e-02 4.68413703e-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 37 38 39 40 41 42 43 17 16 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022762997 -0.029496152 0.005034782 0.032509727 0.046134689 -0.013024625 -0.013991118 -0.044542365 -0.054292972 -0.009932371 -0.019934605 0.070923169 0.012566717 0.024867958 -0.046448637 0.020264391 0.053325939 -0.020174182 0.040436266 -0.042578112 0.014539760 0.020061510 0.025239598 0.057616642 0.030987378 -0.016837152 -0.064225451 -0.002153427 -0.002072007 -0.004257973 -0.005443885 -0.004445999 -0.008991368 -0.003258229 -0.000464877 0.001797876 -0.013074090 -0.004637783 -0.004337259 -0.007881811 0.000974220 0.002696581 -0.018547456 -0.011916086 0.000194636 0.001096018 0.005142781 0.013584839 0.000531050 -0.001318150 -0.004371963 -0.005806183 -0.004398944 -0.008788265 0.006789420 0.006555393 0.014416012 0.016059664 0.040280432 -0.003943256 -0.019259186 -0.023877413 -0.054592624 -0.008128598 0.006359955 0.037969570 -0.009695962 -0.001880060 0.000395826 -0.012820674 0.020961745 0.065054653 -0.015825438 -0.038949695 0.014868778 -0.030562292 0.030780724 -0.010380483 -0.007163320 0.004229949 -0.001716026 -0.004805113 -0.006616142 0.002191886 -0.010329946 -0.001835937 0.000887666 0.001835373 -0.000972426 -0.005088303 0.000269817 0.000537905 0.000517365 -0.004937856 0.001585834 -0.001530231 -0.003757040 -0.003604747 0.000351283 0.002767421 0.000662741 0.000207084 0.002482520 0.000574636 -0.001507149 -0.004041119 -0.000720641 0.000006248 0.003038399 -0.001889833 0.000749388 -0.002469679 0.004247261 0.012638736 0.005198078 -0.000948514 -0.005613745 -0.008940798 -0.009183832 -0.003288477 0.001336836 0.002537273 -0.000870198 0.002258597 -0.001817963 0.000705819 -0.000426585 -0.000059601 0.000094589 0.070923169 0.020480005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2309.82331981710 -2309.82357498813 -0.000255171033 -2309.82357361651 0.000001371622 -2309.82367633630 -0.000102719787 -2309.82368613009 -0.000009793790 -2309.82367787490 0.000008255187 -2309.82368860137 -0.000010726472 -2309.82368897187 -0.000000370498 -2309.82368897423 -0.000000002365 -2309.82368897506 -0.000000000826 -2309.82368897502 0.000000000038 -2309.82368897503 -0.000000000013 -2309.82368898 12 2.300893709834e+03 -1.135616759116e+04 3.791504915185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74386 1.22398 0.97467 1.01122 1.09604 0.91321 1.79858 1.78711 1.80109 0.22769 0.22861 0.22742 0.86977 0.72369 0.90222 0.88356 0.62337 0.93005 0.74109 1.22727 0.97877 1.00665 1.08840 0.86229 1.79083 1.79564 1.80796 0.21181 0.21150 0.20919 0.60561 0.66159 0.82445 0.34690 0.54308 0.83148 1.13104 0.86125 1.03032 0.91662 1.38743 1.18991 1.32523 0.47580 0.36628 0.45640 1.13104 0.86126 1.02876 0.91905 1.37786 1.40101 1.12280 0.47626 0.48900 0.35202 1.13104 0.86129 1.02834 0.92427 1.37241 1.38649 1.14194 0.47988 0.47351 0.35458 1.13099 0.86131 1.02615 0.92013 1.39183 1.18027 1.34292 0.48364 0.38593 0.47501 1.13100 0.86128 1.02971 0.91517 1.31642 1.25513 1.34193 0.43154 0.41056 0.46570 1.13252 0.85918 0.97307 0.85912 1.27962 1.04756 1.05461 0.43452 0.34745 0.27695 1.13251 0.85917 0.97012 0.88187 1.22076 1.08714 1.07239 0.36401 0.38544 0.28912 1.15910 0.83110 0.82067 0.76264 0.98493 1.11266 1.03732 0.15812 0.39747 0.22445 1.15920 0.83105 0.83007 0.74627 0.98107 1.10139 1.02965 0.19930 0.36425 0.20947 1.17435 0.81394 0.75155 0.40507 0.90941 0.81652 0.86568 -0.06402 0.12825 -0.08079 1.17438 0.81394 0.76283 0.36615 0.80576 0.84624 0.92028 -0.06657 0.10737 -0.06664 1.17443 0.81386 0.75890 0.41361 0.90993 0.79119 0.86517 -0.27472 0.10820 -0.11386 1.17439 0.81387 0.73439 0.64934 0.79268 0.87105 0.91367 0.06985 0.23828 0.17197 1.17432 0.81393 0.74848 0.57953 0.91178 0.81590 0.90810 0.11106 0.23851 0.23770 1.17440 0.81393 0.75587 0.53682 0.91247 0.80086 0.89966 -0.00655 0.20621 0.24519 1.17417 0.81428 0.72059 0.74462 0.92786 0.91179 0.89937 0.22921 0.19957 0.20410 1.17418 0.81429 0.72271 0.73022 0.92830 0.91420 0.89569 0.24272 0.21014 0.19827 1.17486 0.81383 0.78285 0.52223 0.88229 0.77678 0.67611 0.02460 0.12849 0.10167 1.17446 0.81433 0.79064 0.14065 0.82943 0.81115 0.85666 0.11699 0.12072 0.11093 1.17466 0.81391 0.75911 0.72289 0.85096 0.85541 0.74758 0.06729 0.13639 0.11597 1.17423 0.81395 0.74408 0.48242 0.89682 0.88861 0.85996 -0.01741 0.02065 0.21317 1.17450 0.81403 0.78843 0.24174 0.89354 0.77736 0.82225 0.06338 0.15466 0.06361 1.17453 0.81381 0.77972 0.34720 0.94247 0.72179 0.81835 -0.08513 0.06306 0.14470 1.17453 0.81382 0.78078 0.34123 0.87213 0.80706 0.80166 -0.03481 0.03480 0.14360 1.17432 0.81414 0.75024 0.54793 0.90297 0.90913 0.82741 0.08771 0.13751 0.21983 1.17433 0.81414 0.75108 0.55033 0.89381 0.92146 0.82227 0.05893 0.17400 0.21681 1.17443 0.81416 0.76072 0.51439 0.95156 0.87037 0.77502 0.12852 -0.00460 0.15774 0.50590 0.18572 0.51391 0.22220 0.50635 0.25391 0.50605 0.25061 0.51058 0.24865 0.50726 0.25480 0.51175 0.25263 0.50607 0.23816 0.46734 0.12423 0.48079 0.14527 0.50513 0.20527 0.50691 0.22148 0.50718 0.22162 0.51241 0.23604 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 37 38 39 40 41 42 43 Cl S F F F F F O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.033857 0.255478 -0.140292 -0.159050 -0.153751 -0.198178 -0.158456 -0.264600 -0.262526 -0.488468 -0.451724 0.280030 0.336253 0.553297 -0.429488 -0.539309 -0.338863 -0.825555 -0.830707 0.116290 0.234038 -0.244166 -0.076478 0.206508 0.279507 0.265208 -0.371180 -0.377165 -0.142305 0.308383 0.263893 0.239745 0.243343 0.240776 0.237940 0.235617 0.255768 0.408430 0.373936 0.289603 0.271615 0.271201 0.251546 0.00000 -3.39374846e+00 1.11865027e-01 2.53387882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6260 0.2843 0.6440 8.6547 -137.1688 -183.5596 -184.1634 21.6183 6.4224 -0.1915 31.1284 -15.2624 -15.8661 21.6183 6.4224 -0.1915 -1008.1066 83.0661 52.0193 -132.9685 25.6032 138.7334 -107.7142 25.5624 23.2146 17.4880 -24368.3948 -1851.9858 -1387.0550 659.1044 853.4348 -560.6838 -293.4011 224.8684 -292.6452 -4812.0815 -5038.6214 -555.7912 46.0241 141.0165 -222.2332 0 -2309.823689 4.705E-9 3.167E-5 23.1432358,-11.3471865,-11.7960493,16.0726487,4.7749092,-0.1423455 C01 [X(C18H14Cl1F5N2O2S1)] -3.3937485 0.111865 0.2533879 @ 0.000000720 0.000005743 -0.000001090 0.000021735 -0.000041079 0.000059943 0.000034538 0.000022667 0.000011553 -0.000066032 0.000006870 0.000119153 -0.000011316 0.000011763 -0.000015110 0.000006514 0.000064260 0.000026724 0.000046480 -0.000002574 -0.000019168 -0.000011971 -0.000027468 0.000003280 -0.000030749 -0.000001153 0.000056801 -0.000011270 -0.000026747 -0.000003678 -0.000047424 -0.000050673 0.000014085 -0.000013548 -0.000007917 0.000011901 -0.000006320 -0.000012932 -0.000023239 -0.000044425 0.000023671 0.000025124 -0.000000640 -0.000027502 -0.000053214 0.000007983 0.000026256 0.000011458 0.000030069 0.000001927 0.000011385 -0.000002139 -0.000002139 -0.000004623 0.000010836 -0.000022391 0.000004119 -0.000036635 0.000018550 -0.000185630 0.000032139 0.000091320 0.000016789 0.000033932 -0.000024399 0.000018195 -0.000067243 -0.000057031 -0.000000001 0.000078775 0.000016540 -0.000055306 0.000008182 -0.000040423 -0.000016091 -0.000005842 0.000056160 0.000021567 -0.000006863 0.000014009 0.000007907 -0.000007882 -0.000001810 0.000006051 -0.000009119 -0.000010570 -0.000000720 0.000002630 -0.000011353 0.000002838 -0.000001442 0.000000885 -0.000001777 -0.000004147 -0.000005131 -0.000003611 0.000004818 -0.000000988 0.000006621 -0.000000167 0.000010157 -0.000011028 0.000012478 0.000007540 -0.000002387 -0.000005729 -0.000001981 -0.000003667 0.000014255 -0.000000693 0.000001020 0.000015375 0.000005281 -0.000014160 0.000013807 -0.000009203 -0.000014363 0.000018289 -0.000000060 -0.000010749 -0.000001282 -0.000000492 -0.000000109 -0.000000215 0.000001583 -0.000000659 -0.000001156 0.000001527 0.000003866 438.71481599999976 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000180807 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H14ClF5N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 438.71481599999976 0 1 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28793.inp" -scrdir="/scratch/" chk=000180807-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 000180807 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 35 32 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 0 0 2 2 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 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 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| 0.000184 0.000047 0.093969 0.026091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2953.9452263514 334 776 334 115 115 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 43 43 43 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 0 0 0 0 0 0 0 438.71481599999976 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527908 0.000000 3.053238 2.743338 0.000000 3.147404 2.752216 2.272104 0.000000 2.687657 3.031580 2.976212 3.647201 0.000000 14.089270 10.848957 11.532092 11.086562 13.726563 0.000000 13.143665 10.763559 10.378196 10.730226 13.082953 4.858802 0.000000 10.124215 7.076714 7.896415 7.014692 9.903980 4.310812 6.330017 0.000000 11.296019 8.345500 8.442299 8.679381 10.907043 4.115104 2.756641 4.221871 0.000000 9.242353 6.075784 6.568167 6.371430 8.823225 4.982834 5.215260 2.375305 2.679220 0.000000 11.388079 8.380787 8.823963 8.445890 11.146308 2.762865 4.138801 2.321629 2.335204 2.374573 0.000000 7.423684 4.136206 4.522399 4.915790 6.703167 7.312674 6.673829 4.428189 4.244541 2.426781 4.770480 0.000000 7.969818 4.657759 5.317934 5.104928 7.433813 6.309160 6.447178 3.022932 3.919588 1.419920 3.746732 1.431301 0.000000 6.361424 2.855340 4.290884 3.377036 5.711781 8.269597 8.873787 4.276420 6.386620 3.783252 5.859832 2.889743 2.472032 0.000000 5.655450 1.851358 3.232946 3.057708 4.715503 9.033689 9.017539 5.330159 6.564381 4.228208 6.532897 2.462553 2.808944 1.420306 0.000000 7.498403 4.149872 5.215636 4.444221 7.006240 6.875547 7.646394 2.928280 5.158762 2.489600 4.452340 2.477554 1.418735 1.414683 2.421840 0.000000 6.263314 2.799788 3.392386 3.954016 5.322060 8.616192 8.035018 5.386855 5.650444 3.706645 6.080563 1.409505 2.428210 2.470620 1.412624 2.807051 0.000000 8.328095 5.332490 5.303004 6.123402 7.612543 7.246291 5.776777 5.204930 3.581428 2.865834 4.845433 1.517990 2.575786 4.407702 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4.200491 2.389256 7.191725 4.338922 6.706590 4.913784 8.555193 8.083283 10.475226 10.821931 9.134246 9.959374 7.800812 11.622961 13.032623 6.305122 14.571060 2.489398 3.857424 2.787413 1.404709 2.450371 0.000000 16.100096 13.295661 13.398634 13.362926 15.935789 3.689819 3.681315 7.351087 5.118008 7.253581 5.186213 9.298009 8.667714 10.979036 11.461434 9.593896 10.706115 8.685247 12.023444 13.798891 6.631919 15.338219 2.871681 4.374838 2.412872 2.425733 1.412204 1.411226 0.000000 8.205717 5.026066 6.137610 5.075606 7.851607 6.384085 7.745646 2.188557 5.343608 2.720613 4.148564 3.456788 2.167926 2.173162 3.418456 1.091928 3.898785 4.742137 2.732913 5.703578 2.714379 7.048406 6.581036 5.228403 7.081947 7.713195 8.458895 9.007271 9.331271 0.000000 6.055630 2.884277 3.094378 4.262652 4.928287 9.448989 8.459600 6.429790 6.205487 4.589461 6.936807 2.166861 3.425699 3.451451 2.167548 3.901084 1.094217 2.746547 4.745616 3.558257 5.883192 4.882640 8.529125 7.069222 9.584906 9.104201 10.917157 10.489200 11.319068 4.992899 0.000000 9.326471 6.015092 6.302823 7.048629 8.434960 6.676546 5.448314 5.182001 3.112894 2.871012 4.553543 2.190475 2.918799 4.936103 4.514721 4.256935 3.287873 1.107481 6.427161 6.803831 4.123762 8.262225 5.484295 4.180220 6.575647 5.976078 7.806618 7.297731 8.112421 5.006561 3.517510 0.000000 8.578163 6.041822 5.615661 6.388684 8.186469 7.006523 4.984784 5.178489 3.127403 2.867853 4.544820 2.189931 2.915852 4.933874 4.513625 4.255095 3.289970 1.107428 6.419668 6.330009 4.119378 7.821843 5.479867 4.181661 6.743928 5.780092 7.961432 7.142666 8.123023 5.004439 3.522412 1.779845 0.000000 8.023754 5.216042 4.972264 6.180084 7.181433 8.291779 6.496365 6.263856 4.519231 3.951618 5.936717 2.167270 3.481817 4.900791 4.046500 4.644789 2.635357 1.101799 6.395422 5.726930 5.320941 7.106763 6.941607 5.626571 8.135702 7.273472 9.359329 8.603001 9.556282 5.604157 2.371126 1.780952 1.779473 0.000000 6.393762 2.992058 5.185687 3.808188 5.468450 9.761997 10.952916 5.715650 8.400092 5.767346 7.628448 4.934970 4.548367 2.180395 2.868252 3.322144 4.220497 6.428804 1.104423 4.057582 6.188700 4.831957 9.990756 8.563595 10.523363 11.073840 11.908831 12.411786 12.788009 3.579304 4.956406 6.864856 7.062143 6.794946 0.000000 7.249618 4.301461 5.923307 4.284833 6.841284 8.536150 10.069555 4.342639 7.648337 4.980167 6.478912 4.894090 4.038683 2.168052 3.478300 2.621758 4.637035 6.386028 1.102370 4.988326 5.060215 5.966569 8.926169 7.583159 9.354301 10.068172 10.712209 11.357106 11.643472 2.356566 5.600119 6.785255 6.811435 7.000373 1.790743 0.000000 5.487631 3.258549 4.507689 2.610025 5.340201 9.794874 10.591408 5.524650 8.274433 5.637072 7.448983 4.903944 4.455428 2.168445 2.948993 3.215710 4.262616 6.394449 1.105267 3.443921 6.018511 4.308724 9.818477 8.406223 10.442583 10.809760 11.819395 12.153979 12.612147 3.421102 5.034923 7.038062 6.783738 6.796004 1.776260 1.787877 0.000000 9.684775 6.596342 6.869834 6.976422 9.235418 4.919776 4.399803 3.231335 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16.429773 13.329676 13.820673 13.494449 16.151696 2.604205 5.292306 6.830068 5.783778 7.331947 5.058778 9.592493 8.720300 10.805350 11.498395 9.401206 10.955344 9.270024 11.655810 14.001201 6.418186 15.515761 3.467678 4.747803 2.161502 3.898662 1.092665 3.453162 2.198136 8.940377 11.704736 8.640860 8.887560 10.245117 12.358096 11.111712 12.331709 7.062239 4.490475 15.752593 0.000000 15.697882 13.255373 12.959718 13.222706 15.651323 5.293002 2.590762 8.117344 4.994058 7.466312 5.836566 9.151734 8.800273 11.218416 11.475615 9.913189 10.538099 8.275973 12.414377 13.573928 7.181278 15.103314 3.462389 4.706215 3.879804 2.159627 3.451483 1.092848 2.194230 9.853294 10.989403 7.813427 7.548431 8.989858 13.216267 12.204542 12.901865 6.735620 5.937217 15.619716 4.376668 0.000000 17.168270 14.388165 14.470980 14.442120 17.022615 4.570801 4.559688 8.386087 6.185420 8.346789 6.258785 10.382718 9.761163 12.067608 12.554690 10.679435 11.791478 9.738475 13.097936 14.885673 7.706127 16.424932 3.965332 5.468197 3.407893 3.418692 2.173344 2.173169 1.093662 10.396823 12.390556 9.150327 9.165018 10.585731 13.861783 12.697228 13.685550 7.816461 5.976860 16.807532 2.537012 2.532267 0.000000 C18H14ClF5N2O2S 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 0 0 0 0 0 0 0 438.71481599999976 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,1,6,7,5,3,4,10,11,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43ClSFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s2s14;s13s14;s12s15;s12;s14;s2s3s4;s8s10s11;s1s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s11;s22;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4155371 0.0414924 0.0397272 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= 22155 NPrTT= 113224 LenC2= 15490 LenP2D= 46596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.83D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 293 293 295 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2309.28523512351 -2308.30363360235 0.981601521158 -2309.34207811511 -1.038444512751 -2309.67326771304 -0.331189597931 -2309.75088025997 -0.077612546930 -2309.81376878729 -0.062888527325 -2309.82113499057 -0.007366203282 -2309.82337922828 -0.002244237706 -2309.82359702820 -0.000217799918 -2309.82361264230 -0.000015614107 -2309.82366413299 -0.000051490686 -2309.82367520796 -0.000011074967 -2309.82366801560 0.000007192354 -2309.82367790531 -0.000009889710 -2309.82367830491 -0.000000399595 -2309.82367832803 -0.000000023122 -2309.82367832850 -0.000000000467 -2309.82367832863 -0.000000000138 -2309.82367832861 0.000000000027 -2309.82367833 19 2.300893750048e+03 -1.135616759746e+04 3.791504942733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 939524096 MDV= 939294771 LenX= 939294771 LenY= 939182774 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 8.18D+02 1.27D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.25D+02 2.69D+00. 129 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.21D+00 9.00D-02. 129 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.00D-03 3.81D-03. 116 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 3.29D-07 3.66D-05. 30 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 3.83D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 7.97D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 665 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.362 -4.873 234.409 -6.619 -11.223 151.313 649.534 12.452 517.660 -27.618 -47.738 286.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6193.100S 2017-09-20T10:15:04.000+02:00 -100.72032 -88.11483 -24.32185 -24.30681 -24.29974 -24.29912 -24.29570 -18.78550 -18.76052 -14.07261 -14.05111 -10.10707 -10.06674 -10.05937 -10.05735 -10.04222 -10.03928 -9.98116 -9.96552 -9.96473 -9.95863 -9.95612 -9.94341 -9.93028 -9.92774 -9.91725 -9.90627 -9.90162 -9.89176 -9.19905 -7.71611 -7.02554 -7.01103 -7.01030 -5.73997 -5.73444 -5.72462 -1.15425 -1.15090 -1.14049 -1.12720 -1.09977 -1.00629 -0.98106 -0.88658 -0.87226 -0.83977 -0.80533 -0.79662 -0.75319 -0.74672 -0.72832 -0.72398 -0.69927 -0.66819 -0.65774 -0.64311 -0.61182 -0.60537 -0.59616 -0.59011 -0.57426 -0.55022 -0.54177 -0.52892 -0.51531 -0.51153 -0.50466 -0.50001 -0.49136 -0.47416 -0.47053 -0.46861 -0.46709 -0.46042 -0.44707 -0.43221 -0.43106 -0.42934 -0.41956 -0.41091 -0.40553 -0.40337 -0.39394 -0.38825 -0.38672 -0.37939 -0.37874 -0.37373 -0.37334 -0.36543 -0.36201 -0.35949 -0.35892 -0.34967 -0.34781 -0.34725 -0.34691 -0.33819 -0.33554 -0.32544 -0.31838 -0.31514 -0.30599 -0.28767 -0.28338 -0.27961 -0.27885 -0.26485 -0.26346 -0.25620 -0.24007 -0.23172 -0.22531 -0.20660 -0.12059 -0.08109 -0.07566 -0.06138 -0.04645 -0.04112 -0.03120 -0.01709 -0.01641 0.00845 0.02572 0.04419 0.04728 0.05584 0.07028 0.08175 0.08250 0.09776 0.09875 0.10132 0.10827 0.11004 0.11075 0.11449 0.12052 0.12435 0.13324 0.14361 0.14645 0.14974 0.15612 0.16727 0.17203 0.17358 0.17708 0.18237 0.18533 0.20023 0.20205 0.20977 0.22229 0.22507 0.23014 0.24040 0.24508 0.24750 0.24984 0.25239 0.25425 0.25986 0.27593 0.28124 0.28396 0.29026 0.29356 0.29597 0.30079 0.30402 0.30748 0.31062 0.31991 0.32178 0.32299 0.33121 0.33628 0.33908 0.34209 0.34761 0.34926 0.35358 0.35859 0.36756 0.36978 0.37380 0.37608 0.38187 0.38738 0.39119 0.40337 0.40628 0.41293 0.42224 0.42681 0.43207 0.44111 0.45208 0.45553 0.46655 0.47890 0.48205 0.48644 0.49688 0.50351 0.50987 0.51949 0.52551 0.53217 0.54898 0.55968 0.56601 0.57786 0.58359 0.59377 0.60298 0.60633 0.61474 0.62280 0.64647 0.64902 0.66923 0.66984 0.68109 0.69805 0.70680 0.71341 0.72578 0.74732 0.74958 0.75668 0.76577 0.79695 0.80235 0.81475 0.81659 0.83685 0.83922 0.85079 0.85737 0.86717 0.87620 0.88299 0.88722 0.89942 0.90551 0.91322 0.91721 0.92461 0.92508 0.94357 0.94655 0.94879 0.97186 0.98715 0.99283 1.00579 1.01921 1.02360 1.03656 1.04511 1.05216 1.06272 1.07365 1.08037 1.08181 1.08822 1.09089 1.10102 1.10994 1.11366 1.12525 1.13852 1.15713 1.16380 1.18504 1.19313 1.20356 1.22410 1.25465 1.30911 1.33898 1.34734 1.37684 1.41146 1.42599 1.47119 1.69315 1.73259 1.77629 1.85850 1.86099 1.93660 1.98085 5.13409 5.17551 5.23525 5.87042 5.88158 5.89717 7.45494 8.66846 22.20155 22.28009 22.31361 22.39153 22.46913 22.47021 22.49413 22.50991 22.55036 22.58941 22.61197 22.61505 22.62858 22.64496 22.68049 22.71330 22.72120 22.80373 31.44134 31.51120 41.52250 41.53772 52.89876 52.92153 52.93452 52.97028 52.98462 191.71114 217.54589 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 37 38 39 40 41 42 43 Cl S F F F F F O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.033826 0.255422 -0.140319 -0.159074 -0.153749 -0.198190 -0.158460 -0.264579 -0.262552 -0.488402 -0.451759 0.280163 0.335988 0.553112 -0.429382 -0.539209 -0.338628 -0.825602 -0.830714 0.116321 0.233967 -0.244118 -0.076500 0.206464 0.279571 0.265307 -0.371197 -0.377141 -0.142301 0.308342 0.263875 0.239758 0.243344 0.240785 0.237937 0.235609 0.255777 0.408430 0.373932 0.289600 0.271607 0.271190 0.251549 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 25 26 27 28 29 Cl S F F F F F O O N N C C C C C C C C C C C C C C C C C C 0.033826 0.255422 -0.140319 -0.159074 -0.153749 -0.198190 -0.158460 -0.264579 -0.262552 -0.079973 -0.077827 0.280163 0.335988 0.553112 -0.429382 -0.230867 -0.074752 -0.101715 -0.101390 0.116321 0.233967 0.045482 -0.076500 0.206464 0.279571 0.265307 -0.099591 -0.105951 0.109247 0.00000 3.38870633e+00 3.31345592e-01 -1.41513287e-02 4.43362061e+02 -4.87314431e+00 2.34408552e+02 -6.61856624e+00 -1.12225080e+01 1.51313130e+02 -5.0682 0.0008 0.0018 0.0020 3.0030 3.5624 12.8575 13.9716 20.2911 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8055 13.9537 20.0724 28.4968 32.5767 43.8096 50.1886 55.5818 78.8040 93.5008 112.4894 115.8518 132.1846 136.6928 152.1989 157.9003 179.6590 203.0593 204.6527 215.5001 225.2216 228.5602 233.4994 268.2397 271.8034 284.0140 303.0843 307.2945 324.3331 342.8688 361.5665 380.3977 395.3026 414.5127 425.8060 439.8950 461.5838 465.6703 476.9329 492.0704 504.1204 527.4503 555.5398 562.5195 575.6736 599.0687 628.8495 659.8827 670.5607 680.9621 686.6094 717.0721 727.2658 734.4046 736.3178 746.3459 759.9812 804.9880 819.5798 880.0601 884.2484 887.4653 890.4676 898.5553 927.1460 932.2396 948.1890 959.1210 971.0320 979.5106 982.1199 1020.2215 1022.6761 1041.2006 1053.4190 1053.9288 1104.0604 1128.0241 1158.0965 1168.0405 1187.7386 1206.9779 1210.6520 1230.7923 1233.8346 1256.7991 1274.8059 1290.7182 1297.6635 1368.1468 1375.6528 1392.4243 1400.8461 1407.0358 1436.8725 1437.8957 1456.9249 1465.6313 1467.9664 1478.8169 1479.8656 1490.5463 1538.3619 1557.8555 1580.4632 1602.9226 1621.7135 1628.8427 1673.9466 2970.7070 2989.9939 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