Gaussian 09 GINC-KIMIK2154 CBGUSER 000155370 EM64L-G09RevD.01 31-Aug-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 283.16120959999984 0 1 AuxInfo=1/0/N:20,21,10,14,17,8,9,13,18,12,15,16,11,7,19,1,2,3,6,4,5/E:(1,2)(6,7)(16,17,18)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,20.1/rA:39FFFO1ONCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s4s6s7;s6;s12;s12;s13;s5s15;s14s16;s5;s1s2s3s15;s18;s18;s8;s8;s9;s9;s10;s10;s10;s6;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000155370.chk nprocshared=12 mem=21GB #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 000155370 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 19 19 19 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 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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 (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 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 20 20 20 21 21 21 19 19 19 11 16 18 11 12 29 8 9 10 11 9 22 23 24 25 26 27 28 13 14 15 30 17 31 16 19 17 32 20 21 33 34 35 36 37 38 39 1.3653 1.3652 1.3643 1.2234 1.3625 1.4261 1.3974 1.3952 1.0178 1.4922 1.4923 1.4866 1.4969 1.5007 1.0838 1.0839 1.0839 1.0838 1.0959 1.0953 1.0953 1.3948 1.3948 1.3949 1.0874 1.3949 1.0811 1.3948 1.4931 1.3948 1.0861 1.5212 1.521 1.0986 1.0943 1.0945 1.0956 1.0945 1.094 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 11 12 8 8 9 9 10 7 7 9 9 22 7 7 8 8 24 7 7 7 26 26 27 4 4 6 6 6 13 12 12 15 12 12 17 13 13 16 5 5 15 14 14 16 5 5 5 20 20 21 1 1 1 2 2 3 18 18 18 34 34 35 18 18 18 37 37 38 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 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 21 21 21 18 12 29 29 10 11 10 11 11 22 23 22 23 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 13 14 14 15 30 30 17 31 31 16 19 19 15 17 17 16 32 32 20 21 33 21 33 33 2 3 15 3 15 15 34 35 36 35 36 36 37 38 39 38 39 39 117.0235 128.0335 116.6867 115.2792 117.5815 116.7375 117.5424 116.861 116.1966 118.9242 119.5187 117.6122 117.186 113.5741 119.2629 118.9844 117.3726 117.593 113.6095 112.558 110.6298 110.4676 107.5008 107.542 107.9617 127.8138 118.3574 113.8288 120.0258 119.9638 120.0103 119.9933 119.602 120.4047 119.9884 124.2583 115.753 120.0016 119.2807 120.7177 120.7563 119.2447 119.9989 120.0075 118.9373 121.0514 109.2116 109.2335 111.3367 111.8742 108.0515 107.1351 105.1735 105.6232 113.568 105.6353 113.5286 112.561 111.3115 110.9928 110.7676 108.4587 108.5644 106.5851 111.3544 110.5976 110.9916 108.0687 108.7586 106.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 12 12 29 29 11 11 29 29 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 22 22 23 23 6 6 14 14 6 6 13 13 12 12 30 30 12 12 31 31 13 13 19 19 13 13 13 16 16 16 5 5 15 15 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 16 16 18 18 18 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 17 20 21 33 4 7 4 7 13 14 13 14 22 23 22 23 24 25 24 25 26 27 28 26 27 28 26 27 28 4 6 4 6 4 6 24 25 24 25 15 30 15 30 17 31 17 31 16 19 16 19 16 32 16 32 5 17 5 17 1 2 3 1 2 3 14 32 14 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 120.1545 -60.0048 118.674 -118.6803 -0.5623 0.0534 -179.9991 179.7541 -0.2983 179.9965 0.0326 0.2922 -179.6717 0.7128 -146.213 145.8818 -1.044 145.8088 -0.829 0.5009 -146.1369 -35.3717 84.9152 -155.5977 33.736 154.0229 -86.49 179.2726 -60.4406 59.0465 120.0014 -59.9515 51.4306 -128.5223 -94.3453 85.7018 -141.2909 -0.0793 -0.3909 140.8207 -179.9605 0.0315 0.0034 179.9953 179.9592 0.153 -0.0047 -179.8109 0.0017 179.9618 -179.9901 -0.03 0.0008 -179.3009 179.823 0.5213 179.8339 -0.0056 -0.1256 -179.9651 0.0051 120.0972 -119.9553 179.9649 -59.943 60.0045 -179.8376 -0.551 0.0043 179.291 -179.987 -59.0752 59.1208 58.9613 179.8731 -61.9308 -58.7337 62.1781 -179.6258 -175.8479 63.9731 -54.5259 -54.809 -174.988 66.5131 63.4333 -56.7457 -175.2446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10993 LenP2D= 34610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.35D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00227 0.00341 0.00415 0.00496 0.00845 0.01102 0.01637 0.01661 0.01744 0.02038 0.02069 0.02116 0.02155 0.02159 0.02172 0.02188 0.02274 0.02358 0.02510 0.03167 0.03318 0.03442 0.03731 0.03932 0.04059 0.04420 0.05275 0.05562 0.05674 0.05701 0.05766 0.05807 0.06012 0.08229 0.09921 0.10592 0.10613 0.11165 0.11254 0.14280 0.15512 0.15732 0.15951 0.15995 0.16012 0.16034 0.16047 0.16054 0.16097 0.16117 0.16173 0.16220 0.16436 0.18082 0.18545 0.18702 0.18898 0.22301 0.22838 0.23508 0.23688 0.24454 0.24854 0.25052 0.25501 0.25632 0.26423 0.27794 0.28456 0.29437 0.29853 0.31485 0.32154 0.32918 0.33306 0.33777 0.34115 0.34162 0.34198 0.34219 0.34245 0.34312 0.34337 0.34360 0.34515 0.34752 0.35091 0.35213 0.35471 0.35511 0.35552 0.35592 0.35889 0.36051 0.37711 0.39797 0.42460 0.44156 0.44972 0.45453 0.46687 0.47126 0.47589 0.47861 0.49480 0.50687 0.52355 0.55052 0.56051 0.92027 RFO step: Lambda=-4.57303909D-08. 1 2 0.00120762 0.00000091 0.00000057 0.00000010 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 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 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 2.69224 2.68041 2.68119 2.40492 2.62776 2.82751 2.63727 2.68957 1.93098 2.93049 2.93176 2.88533 2.86175 2.87655 2.06785 2.06507 2.06510 2.06766 2.08605 2.09391 2.09414 2.67622 2.68236 2.66056 2.06993 2.66053 2.06234 2.69714 2.83751 2.67768 2.06531 2.90620 2.89325 2.09669 2.08868 2.08533 2.08600 2.08777 2.08401 2.08561 2.09798 2.23830 2.03229 2.01260 2.06169 1.98863 2.06069 1.98763 2.08670 2.03753 2.02821 2.07717 2.04220 2.02256 2.02920 2.03648 2.04283 2.07743 2.02231 1.91965 1.95709 1.95688 1.86128 1.86085 1.90320 2.14489 2.12386 2.01444 2.05137 2.15768 2.07414 2.11449 2.10001 2.06868 2.09630 2.07687 2.11001 2.09650 2.08771 2.09898 2.02505 2.19067 2.06730 2.11764 2.06462 2.10092 1.91842 1.82423 1.88815 1.97650 1.93652 1.91505 1.84002 1.84011 1.95233 1.85076 1.98539 1.98287 1.91966 1.95651 1.91730 1.88751 1.89247 1.88892 1.92196 1.93154 1.92401 1.89857 1.89724 1.88975 -3.08063 0.08061 1.33982 -2.81695 -0.77711 0.00151 -3.13830 3.13961 -0.00020 3.13323 -0.00601 -0.00490 3.13905 -0.04202 -2.52833 2.54353 0.05722 2.52658 0.04082 -0.05557 -2.54133 -0.58502 1.48296 -2.65233 0.59469 2.66268 -1.47261 -3.13873 -1.07075 1.07714 0.55239 -2.59096 -0.58079 2.55904 3.12930 -0.01406 -2.57303 0.00171 0.00063 2.57537 -3.14019 0.00037 -0.00084 3.13973 3.13947 -0.00028 0.00026 -3.13949 -0.00181 3.13981 3.14079 -0.00078 0.00301 3.14111 -3.14045 -0.00236 -3.11845 0.00494 0.02311 -3.13668 -0.01215 2.07036 -2.09301 3.12947 -1.07120 1.04861 3.11593 -0.02209 -0.00558 3.13959 3.13359 -1.04897 1.05183 1.10064 -3.08192 -0.98112 -1.06192 1.03871 3.13951 3.12636 1.02659 -1.06352 -1.06905 3.11436 1.02425 1.10519 -0.99459 -3.08469 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00006 -0.00010 0.00000 -0.00012 0.00017 -0.00001 0.00003 0.00000 0.00019 0.00007 -0.00013 -0.00007 -0.00011 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00001 0.00003 0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00000 0.00008 -0.00002 0.00001 0.00003 -0.00012 0.00009 -0.00004 -0.00005 0.00005 0.00002 0.00000 -0.00007 -0.00016 0.00008 0.00001 0.00005 0.00012 -0.00009 0.00000 -0.00019 0.00006 0.00010 -0.00006 -0.00012 0.00017 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00005 -0.00006 0.00007 -0.00004 -0.00003 0.00002 0.00005 -0.00007 0.00000 -0.00004 0.00004 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0.00001 0.00004 0.00010 0.00000 0.00005 0.00034 0.00041 0.00038 0.00035 0.00042 0.00039 0.00042 0.00049 0.00046 -0.00031 -0.00046 -0.00030 -0.00045 -0.00037 -0.00053 -0.00011 0.00000 0.00003 0.00014 -0.00017 -0.00004 -0.00004 0.00008 0.00009 0.00009 -0.00004 -0.00005 0.00008 0.00015 -0.00004 0.00003 0.00009 -0.00005 0.00009 -0.00004 0.00015 -0.00004 0.00008 -0.00011 -0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00001 -0.00025 -0.00011 -0.00005 0.00009 0.00042 0.00039 0.00035 0.00038 0.00036 0.00031 0.00034 0.00032 0.00027 0.00045 0.00042 0.00045 0.00046 0.00043 0.00047 0.00045 0.00042 0.00045 -0.00004 0.00008 -0.00010 0.00001 -0.00011 0.00021 0.00003 0.00000 0.00001 0.00014 0.00017 -0.00009 -0.00016 -0.00012 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 0.00008 0.00000 -0.00001 0.00008 -0.00008 0.00005 -0.00015 -0.00010 -0.00002 0.00003 0.00011 -0.00009 -0.00020 0.00005 0.00009 0.00006 0.00011 -0.00018 0.00004 -0.00009 0.00002 0.00010 0.00001 -0.00010 0.00009 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00003 -0.00005 -0.00007 -0.00012 0.00009 0.00001 0.00012 -0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00008 0.00009 -0.00010 0.00011 -0.00007 0.00002 -0.00005 0.00002 0.00010 -0.00010 0.00002 -0.00004 -0.00001 -0.00071 -0.00076 0.00045 0.00049 0.00054 0.00002 0.00046 0.00012 0.00056 -0.00127 -0.00136 -0.00137 -0.00147 0.00000 0.00016 0.00007 0.00023 -0.00003 0.00028 -0.00011 0.00020 0.00101 0.00086 0.00089 0.00091 0.00076 0.00079 0.00096 0.00080 0.00083 -0.00008 -0.00051 0.00007 -0.00036 -0.00002 -0.00046 -0.00026 0.00011 -0.00001 0.00036 -0.00021 -0.00022 -0.00012 -0.00013 0.00010 0.00016 0.00000 0.00007 0.00016 0.00014 0.00018 0.00015 0.00007 0.00004 0.00000 -0.00002 -0.00014 -0.00009 -0.00012 -0.00006 0.00004 -0.00006 0.00000 0.00001 -0.00009 -0.00002 0.00003 0.00006 -0.00003 0.00000 0.00174 0.00165 0.00159 0.00181 0.00171 0.00166 0.00157 0.00147 0.00142 0.00167 0.00156 0.00157 0.00161 0.00150 0.00151 0.00178 0.00167 0.00168 2.69219 2.68049 2.68109 2.40493 2.62765 2.82771 2.63730 2.68957 1.93099 2.93062 2.93193 2.88524 2.86159 2.87643 2.06784 2.06507 2.06510 2.06767 2.08606 2.09393 2.09412 2.67620 2.68232 2.66053 2.06993 2.66054 2.06234 2.69720 2.83749 2.67769 2.06530 2.90615 2.89321 2.09667 2.08869 2.08534 2.08598 2.08777 2.08400 2.08560 2.09795 2.23824 2.03226 2.01268 2.06168 1.98862 2.06077 1.98755 2.08675 2.03738 2.02811 2.07715 2.04223 2.02267 2.02911 2.03629 2.04288 2.07751 2.02237 1.91976 1.95691 1.95692 1.86119 1.86086 1.90330 2.14490 2.12376 2.01453 2.05141 2.15762 2.07416 2.11447 2.10002 2.06869 2.09630 2.07692 2.10996 2.09652 2.08768 2.09898 2.02507 2.19070 2.06726 2.11764 2.06458 2.10096 1.91837 1.82417 1.88803 1.97659 1.93654 1.91517 1.83998 1.84012 1.95228 1.85079 1.98535 1.98295 1.91975 1.95641 1.91741 1.88744 1.89250 1.88888 1.92198 1.93165 1.92391 1.89860 1.89721 1.88974 -3.08134 0.07985 1.34027 -2.81646 -0.77657 0.00153 -3.13784 3.13973 0.00036 3.13197 -0.00737 -0.00627 3.13758 -0.04202 -2.52817 2.54360 0.05745 2.52655 0.04110 -0.05568 -2.54113 -0.58401 1.48382 -2.65144 0.59560 2.66343 -1.47183 -3.13778 -1.06995 1.07798 0.55232 -2.59147 -0.58072 2.55868 3.12928 -0.01451 -2.57329 0.00182 0.00063 2.57574 -3.14040 0.00015 -0.00096 3.13960 3.13957 -0.00012 0.00027 -3.13943 -0.00165 3.13994 3.14097 -0.00063 0.00308 3.14115 -3.14045 -0.00238 -3.11859 0.00486 0.02300 -3.13674 -0.01211 2.07030 -2.09301 3.12948 -1.07129 1.04859 3.11596 -0.02203 -0.00560 3.13959 3.13534 -1.04732 1.05343 1.10244 -3.08021 -0.97947 -1.06034 1.04018 3.14093 3.12803 1.02815 -1.06195 -1.06744 3.11585 1.02576 1.10697 -0.99291 -3.08301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004568 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270639e-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 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 18 20 20 20 21 21 21 19 19 19 11 16 18 11 12 29 8 9 10 11 9 22 23 24 25 26 27 28 13 14 15 30 17 31 16 19 17 32 20 21 33 34 35 36 37 38 39 1.4247 1.4184 1.4188 1.2726 1.3905 1.4963 1.3956 1.4233 1.0218 1.5507 1.5514 1.5269 1.5144 1.5222 1.0943 1.0928 1.0928 1.0942 1.1039 1.108 1.1082 1.4162 1.4194 1.4079 1.0954 1.4079 1.0913 1.4273 1.5015 1.417 1.0929 1.5379 1.531 1.1095 1.1053 1.1035 1.1039 1.1048 1.1028 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 11 12 8 8 9 9 10 7 7 9 9 22 7 7 8 8 24 7 7 7 26 26 27 4 4 6 6 6 13 12 12 15 12 12 17 13 13 16 5 5 15 14 14 16 5 5 5 20 20 21 1 1 1 2 2 3 18 18 18 34 34 35 18 18 18 37 37 38 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 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 21 21 21 18 12 29 29 10 11 10 11 11 22 23 22 23 23 24 25 24 25 25 26 27 28 27 28 28 6 7 7 13 14 14 15 30 30 17 31 31 16 19 19 15 17 17 16 32 32 20 21 33 21 33 33 2 3 15 3 15 15 34 35 36 35 36 36 37 38 39 38 39 39 120.2057 128.245 116.4414 115.3134 118.1259 113.9401 118.0687 113.883 119.5593 116.7419 116.208 119.013 117.0097 115.8844 116.2647 116.682 117.0455 119.0278 115.8699 109.9877 112.1331 112.1208 106.6432 106.6187 109.0454 122.8929 121.6882 115.4188 117.5348 123.6259 118.8392 121.1512 120.3219 118.5269 120.1091 118.996 120.8948 120.1204 119.6171 120.2625 116.0271 125.5161 118.4476 121.3318 118.2938 120.3741 109.9176 104.5209 108.1829 113.245 110.9546 109.7246 105.4251 105.4303 111.8602 106.0409 113.7543 113.6101 109.9882 112.0997 109.8531 108.1465 108.4308 108.2273 110.12 110.6693 110.2375 108.7802 108.7041 108.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 12 12 29 29 11 11 29 29 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 22 22 23 23 6 6 14 14 6 6 13 13 12 12 30 30 12 12 31 31 13 13 19 19 13 13 13 16 16 16 5 5 15 15 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 16 16 18 18 18 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 17 20 21 33 4 7 4 7 13 14 13 14 22 23 22 23 24 25 24 25 26 27 28 26 27 28 26 27 28 4 6 4 6 4 6 24 25 24 25 15 30 15 30 17 31 17 31 16 19 16 19 16 32 16 32 5 17 5 17 1 2 3 1 2 3 14 32 14 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -176.5073 4.6188 76.7659 -161.3992 -44.5252 0.0865 -179.8112 179.8862 -0.0114 179.521 -0.3442 -0.2806 179.8541 -2.4078 -144.8626 145.7335 3.2787 144.7623 2.3387 -3.1839 -145.6075 -33.5193 84.9673 -151.9674 34.0735 152.5601 -84.3746 -179.8361 -61.3495 61.7159 31.6497 -148.4513 -33.2768 146.6222 179.2956 -0.8053 -147.4239 0.0978 0.0364 147.5581 -179.9198 0.0213 -0.0479 179.8932 179.8787 -0.0162 0.0151 -179.8798 -0.1039 179.8977 179.9539 -0.0445 0.1726 179.9721 -179.9346 -0.1351 -178.6742 0.2833 1.3242 -179.7183 -0.6962 118.6231 -119.9206 179.3053 -61.3753 60.081 178.5295 -1.2659 -0.3196 179.885 179.5416 -60.1014 60.2656 63.0617 -176.5812 -56.2142 -60.8433 59.5137 179.8807 179.1275 58.8191 -60.9351 -61.2522 178.4394 58.6852 63.3229 -56.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.16120959999984 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0.000000 7.060240 7.613021 7.609911 0.000000 4.206749 2.905275 2.904670 6.654087 0.000000 4.920798 5.867852 5.875744 2.344419 5.663977 0.000000 7.133004 8.255547 8.262265 2.436732 8.069884 2.460751 0.000000 8.512897 9.459165 9.638870 2.911455 9.159862 3.763621 1.550747 0.000000 8.487724 9.621752 9.439953 2.918601 9.153318 3.755466 1.551423 1.522204 0.000000 6.699492 8.125861 8.144271 3.799159 8.441218 2.867491 1.526850 2.639784 2.639575 0.000000 6.315593 7.168880 7.172250 1.272629 6.674659 1.395585 1.514375 2.569832 2.569569 2.627918 0.000000 4.143949 4.728775 4.732571 2.968154 4.244248 1.423259 3.839687 5.036663 5.027683 4.261682 2.536225 0.000000 2.729616 3.517330 3.524785 4.364501 3.690008 2.427932 4.856467 6.163259 6.148297 4.889578 3.766365 1.416194 0.000000 5.028150 5.077008 5.072256 2.887207 3.767190 2.505588 4.569333 5.516528 5.512976 5.333357 3.074411 1.419445 2.441248 0.000000 2.424327 2.445890 2.444220 5.364105 2.390075 3.733572 6.192103 7.444020 7.428979 6.296097 4.985238 2.459809 1.407908 2.829438 0.000000 3.754653 3.077020 3.064331 5.328946 1.390549 4.278632 6.679529 7.785399 7.774964 7.076877 5.290329 2.856821 2.456840 2.462652 1.427266 0.000000 4.865056 4.398164 4.385400 4.241706 2.496140 3.776926 5.964483 6.913415 6.907581 6.642608 4.478443 2.449895 2.808907 1.407890 2.443693 1.416967 0.000000 5.700159 4.271051 4.221100 7.178084 1.496252 6.626745 8.914856 9.876132 9.861227 9.479509 7.442646 5.217898 4.957833 4.378858 3.781316 2.503184 2.971404 0.000000 1.424671 1.418414 1.418823 6.785815 2.794711 4.940532 7.344621 8.660004 8.640899 7.202441 6.278334 3.827042 2.515226 4.330896 1.501545 2.540041 3.826155 4.285013 0.000000 6.337431 5.305959 4.598581 7.316736 2.484289 6.947643 9.130780 10.130037 9.896912 9.767465 7.663321 5.600717 5.469305 4.687764 4.416586 3.183758 3.391184 1.537893 4.984986 0.000000 6.250083 4.441370 4.652612 8.613381 2.394083 7.933041 10.274748 11.239447 11.294630 10.750375 8.825325 6.514206 6.059418 5.789852 4.751941 3.697586 4.396170 1.531042 4.844203 2.562759 0.000000 9.022890 10.045149 10.334468 3.961775 9.986602 4.515622 2.264808 1.094261 2.265007 2.787899 3.488456 5.838240 6.847222 6.437036 8.167315 8.614074 7.822685 10.768614 9.295457 11.095601 12.088437 0.000000 8.762766 9.458720 9.748720 2.575842 8.940947 3.953369 2.257388 1.092786 2.241017 3.537437 2.679280 5.032816 6.271408 5.254811 7.444646 7.604148 6.605851 9.525313 8.748824 9.812237 10.884197 1.853551 0.000000 8.722933 9.726600 9.422273 2.590068 8.930617 3.941253 2.258679 2.241446 1.092805 3.537466 2.679666 5.018714 6.247792 5.249453 7.420494 7.587243 6.596545 9.500523 8.718229 9.411665 10.978931 3.151888 2.515378 0.000000 8.981062 10.302594 10.016581 3.970266 9.975335 4.502908 2.264637 2.265090 1.094159 2.786193 3.487267 5.823963 6.823053 6.431000 8.142778 8.596982 7.813043 10.744481 9.263860 10.731679 12.174456 2.583853 3.151957 1.853333 0.000000 7.672627 9.166037 9.184362 4.599900 9.545009 3.956905 2.168434 2.743231 2.745252 1.103893 3.545934 5.360383 5.980420 6.395092 7.388120 8.180566 7.724206 10.577826 8.252296 10.846986 11.852733 2.520783 3.786784 3.789275 2.523352 0.000000 6.233706 7.584614 7.872104 4.153874 8.185582 2.879378 2.198606 3.136103 3.545908 1.108049 2.955638 4.152782 4.606991 5.312878 5.991267 6.857813 6.545837 9.292172 6.801901 9.747651 10.469890 3.141480 3.872726 4.418775 3.808841 1.773981 0.000000 6.201708 7.831588 7.589422 4.161400 8.184244 2.873072 2.198548 3.543938 3.131041 1.108173 2.958078 4.146724 4.591449 5.314113 5.977149 6.850993 6.544676 9.280114 6.781557 9.465892 10.547081 3.807790 4.417622 3.868290 3.132289 1.773798 1.804770 0.000000 4.594925 5.862425 5.876228 3.224091 6.117916 1.021829 2.541276 3.964230 3.951875 2.353737 2.064408 2.076884 2.536683 3.381735 3.942487 4.774482 4.526775 7.227843 4.908614 7.591158 8.453167 4.523532 4.377516 4.359620 4.503771 3.449042 2.221622 2.203752 0.000000 2.305210 3.715264 3.729888 4.888313 4.546927 2.646150 4.834663 6.219173 6.200602 4.524645 4.039663 2.184432 1.095362 3.440115 2.157547 3.440117 3.904143 5.907196 2.695002 6.424165 6.900534 6.770840 6.493878 6.465093 6.740436 5.561390 4.149775 4.125649 2.306377 0.000000 6.083844 6.140570 6.134845 2.165099 4.668786 2.746322 4.280327 4.996960 4.999665 5.317837 2.779363 2.169723 3.426901 1.091342 3.920732 3.453439 2.179689 5.042060 5.422132 5.224671 6.491082 5.986721 4.591434 4.597123 5.989919 6.304533 5.424623 5.431749 3.748633 4.339472 0.000000 5.861663 5.146871 5.129928 4.651308 2.783918 4.653949 6.652399 7.453751 7.451208 7.485039 5.139068 3.428734 3.901600 2.152970 3.442409 2.183656 1.092913 2.664833 4.718729 2.954054 4.127112 8.407181 7.018477 7.014797 8.402621 8.541145 7.438149 7.440634 5.486798 4.996908 2.486423 0.000000 6.186300 4.747087 5.018351 6.705940 2.122708 6.426685 8.594922 9.413578 9.510560 9.283419 7.099437 5.071077 5.054789 4.051744 4.061761 2.685368 2.701377 1.109519 4.816189 2.194675 2.172959 10.307374 8.958872 9.127318 10.456590 10.366297 9.083653 9.208824 7.123125 6.072331 4.555766 2.134633 0.000000 7.424648 6.278505 5.664781 7.938985 3.444254 7.817994 9.905513 10.810261 10.585610 10.643574 8.418263 6.501248 6.487249 5.454422 5.468317 4.170449 4.182871 2.179183 6.056092 1.105283 2.843256 11.801862 10.412870 10.024985 11.450230 11.711529 10.650667 10.385724 8.524915 7.472911 5.838290 3.510858 2.539974 0.000000 6.237551 5.544506 4.694971 6.423555 2.766893 6.193853 8.267874 9.260432 8.942684 8.970584 6.812746 4.926414 4.990358 3.959104 4.162134 2.960354 2.832745 2.204492 4.982060 1.103507 3.526420 10.255372 8.961099 8.411690 9.764163 10.029425 9.043947 8.662598 6.888247 5.974943 4.403372 2.407509 2.562386 1.788607 0.000000 6.154631 5.228210 4.164640 7.980431 2.734338 7.377979 9.619302 10.727800 10.408970 10.129581 8.202975 6.036447 5.699191 5.321661 4.566163 3.572306 4.077264 2.176392 4.851331 1.103862 2.787099 11.676742 10.502169 9.958647 11.175236 11.207448 10.115811 9.719705 7.915892 6.542848 5.963944 3.858030 3.104387 1.792105 1.788369 0.000000 7.345947 5.536497 5.701728 9.207360 3.377265 8.749793 11.022215 11.911718 11.965138 11.598115 9.541436 7.342934 7.017602 6.473874 5.756751 4.595455 5.073447 2.174483 5.934502 2.829011 1.104800 12.791946 11.484762 11.576905 12.875411 12.696180 11.353107 11.426208 9.339899 7.907282 7.050547 4.590973 2.533336 2.662373 3.852366 3.148224 0.000000 6.096884 4.057576 4.802645 8.725288 2.623790 7.948384 10.291259 11.214397 11.406802 10.707108 8.876908 6.556450 6.037434 5.929096 4.749225 3.837251 4.604515 2.179964 4.749333 3.516162 1.102813 11.999495 10.846954 11.174297 12.302488 11.801540 10.319196 10.573345 8.419594 6.820219 6.663492 4.443708 2.499421 3.848444 4.363657 3.794455 1.794790 0.000000 6.034027 4.312788 4.200053 9.173433 2.635876 8.294587 10.694823 11.765628 11.733282 11.060137 9.283075 6.874980 6.245200 6.302612 4.867772 4.020448 4.935399 2.175124 4.677194 2.810198 1.103660 12.606390 11.496195 11.442180 12.554054 12.163066 10.790156 10.755714 8.725028 6.985780 7.091774 4.813777 3.091002 3.203460 3.810687 2.581175 1.794624 1.788178 0.000000 0.5389673 0.1357160 0.1137619 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= 235 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10887 LenP2D= 34065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1085.33177053064 -1085.34481508820 -0.013044557560 -1085.65211848457 -0.307303396375 -1085.69428245111 -0.042163966537 -1085.79529586222 -0.101013411112 -1085.79855132668 -0.003255464459 -1085.79910520187 -0.000553875196 -1085.79925321098 -0.000148009103 -1085.79926136383 -0.000008152855 -1085.79931761742 -0.000056253584 -1085.79931790816 -0.000000290745 -1085.79931786743 0.000000040730 -1085.79931802046 -0.000000153034 -1085.79931803777 -0.000000017307 -1085.79931803867 -0.000000000895 -1085.79931803871 -0.000000000040 -1085.79931803868 0.000000000029 -1085.79931804 17 1.082441936790e+03 -6.014071703622e+03 2.111843932072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256863. IVT= 204604 IEndB= 204604 NGot= 2818572288 MDV= 2356849914 LenX= 2356849914 LenY= 2356788957 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03739972e+00 -8.10219748e-02 -6.11485201e-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 9 9 9 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 1 1 1 1 1 1 1 0.025673723 0.036487524 -0.006258137 -0.026984473 -0.007823412 -0.037446769 -0.023010243 0.002581143 0.038599317 -0.020304629 -0.060594964 0.009882861 -0.014408530 0.023423206 0.019284814 0.009241692 0.003945350 0.000401601 -0.004086350 0.006941303 0.003780173 -0.000493199 0.026722313 -0.024500932 0.014047363 -0.021030867 -0.012705567 0.001516781 0.004390397 0.020111235 0.013880778 0.044504274 -0.004875770 0.008434838 -0.006576859 0.001150244 0.003344980 0.007729684 0.000137967 -0.014270974 -0.023793485 0.003578881 0.003157593 0.014621288 -0.001739218 0.003667874 -0.009642113 0.001565442 0.011100042 -0.001031282 -0.001065012 -0.021643696 -0.026024452 -0.021446114 0.014684210 -0.023115052 0.006664162 -0.000943856 -0.003588932 0.006623622 -0.003115921 0.007672574 -0.002783937 0.003183360 0.007445205 0.000655666 -0.005434981 0.000740369 -0.005318556 -0.002145834 -0.006251622 -0.001413025 0.006042152 -0.001344057 0.003821740 0.004665787 0.001701675 -0.003007216 -0.002963694 0.006149404 0.005583415 0.001067774 -0.004025807 0.005809983 0.006230242 0.002650529 -0.001782268 -0.000310373 0.005770502 -0.000698182 0.011874024 0.001256713 -0.000407087 -0.004110250 -0.003584315 0.001010473 0.009893714 -0.000232402 -0.001866201 -0.002653119 -0.003780731 -0.004558088 0.005265864 -0.004306880 0.002762507 -0.005214711 0.002609386 0.002713686 -0.002656040 -0.005516934 -0.003321273 0.002056569 0.004248036 -0.003385755 -0.004278489 0.000673295 0.004441317 0.060594964 0.013537567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.83839490800 -1085.83840646814 -0.000011560140 -1085.83840641512 0.000000053024 -1085.83840652376 -0.000000108642 -1085.83840653098 -0.000000007219 -1085.83840653544 -0.000000004457 -1085.83840653550 -0.000000000062 -1085.83840653553 -0.000000000030 -1085.83840654 8 1.080752116507e+03 -5.936584809216e+03 2.074448819689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256863. IVT= 204604 IEndB= 204604 NGot= 2818572288 MDV= 2356849914 LenX= 2356849914 LenY= 2356788957 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -24.295457 -24.288102 -24.287930 -18.798571 -18.739936 -14.051594 -10.144446 -10.012012 -9.985401 -9.973243 -9.965839 -9.943284 -9.938550 -9.932530 -9.922211 -9.918678 -9.913880 -9.910266 -9.909995 -9.898558 -9.893989 -1.174918 -1.099627 -1.095101 -0.977648 -0.955853 -0.872270 -0.803148 -0.795988 -0.735086 -0.721499 -0.694095 -0.663980 -0.636676 -0.632096 -0.607726 -0.588125 -0.559550 -0.547210 -0.538303 -0.526143 -0.515393 -0.502432 -0.501029 -0.484873 -0.465581 -0.448066 -0.435615 -0.423378 -0.419448 -0.409381 -0.401721 -0.396109 -0.388393 -0.380476 -0.378155 -0.376028 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2.403247 2.110327 1.550821 1.591783 1.585114 1.735828 1.691429 1.498310 1.855350 1.758561 1.730630 1.676847 1.951040 1.319833 1.529183 1.703518 1.631949 2.716854 2.460678 1.481798 1.376506 1.473366 1.574756 1.224466 1.262618 1.311223 1.120986 1.331445 1.617963 1.680016 2.540163 2.099439 2.409035 1.140373 1.685143 1.333274 1.458549 3.138496 2.118522 2.558943 2.045086 1.828273 1.746603 3.079971 1.239208 1.451804 1.496658 2.101715 1.335857 1.605259 1.297199 1.795243 2.369905 1.852302 1.695306 1.834863 2.052655 2.597188 1.847007 2.488307 3.749937 2.431913 1.216215 1.269616 1.502467 1.177986 1.096280 1.257227 1.242475 1.393919 1.287409 1.711624 1.979230 1.667968 1.167104 0.993407 1.718655 1.371550 1.117628 1.014300 1.934822 1.259322 1.132938 1.915872 1.334385 1.344864 1.261419 1.429138 1.244465 1.790809 1.396464 1.298917 1.423636 1.385709 1.471170 1.469286 2.377593 1.602979 1.686204 1.716214 1.502249 1.078258 2.095762 1.409342 1.675177 1.714364 1.159538 1.607166 1.504539 1.746184 1.592384 2.295676 1.686660 1.785159 1.589691 1.993072 2.356007 2.156907 2.393597 2.291128 1.895542 2.198737 2.144840 2.289149 2.611953 1.835524 2.098163 2.208879 1.923699 2.251491 1.793293 2.383869 2.632351 1.594359 1.659306 2.022020 1.957998 2.675200 3.293300 2.255148 2.127927 2.105881 2.219669 2.660478 2.274424 3.097070 2.952880 2.702016 2.865467 2.536355 3.050914 2.848188 2.895268 2.828019 2.760036 2.940209 2.914300 3.043536 3.031565 3.025721 3.026623 3.153582 2.827239 2.993013 2.960816 3.348855 2.959883 2.880149 2.884777 2.637825 2.629608 2.567438 2.981467 2.824858 2.803026 3.006816 2.952669 2.913193 3.089917 2.738160 2.708949 2.905677 2.534619 3.174851 2.951384 3.193811 3.086540 2.772892 2.844461 3.107598 2.967548 2.903707 2.926206 3.791224 3.261957 5.098358 6.312406 5.414842 6.383736 6.489839 57.406707 57.417992 57.394704 57.412719 57.406093 57.406575 57.405354 57.400559 57.378958 57.378353 57.393161 57.398668 57.385190 57.401516 57.385208 80.071780 105.844090 105.841053 135.442210 135.435763 135.430817 1.080752116507D+03 PT15084.200S 2017-08-31T20:53:04.000+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 35 36 37 38 39 F F F 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 H H H H H H H -0.154662 -0.148544 -0.135830 -0.194519 -0.261508 -0.461486 0.180835 -0.587173 -0.544771 -0.728496 0.123873 0.579454 -0.636958 -0.355366 0.145213 0.282633 -0.379971 0.011785 0.263471 -0.684923 -0.687812 0.242680 0.251210 0.260112 0.245140 0.222971 0.206882 0.242872 0.323997 0.264603 0.317124 0.253584 0.205119 0.212199 0.219491 0.232249 0.204194 0.241897 0.228431 0.00000 -14.05159 -10.14445 -10.01201 -9.98540 -9.97324 -9.96584 -9.94328 -9.93855 -9.93253 -9.92221 -9.91868 -9.91388 -9.91027 -9.91000 -9.89856 -9.89399 -1.17492 -1.09963 -1.09510 -0.97765 -0.95585 -0.87227 -0.80315 -0.79599 -0.73509 -0.72150 -0.69409 -0.66398 -0.63668 -0.63210 -0.60773 -0.58812 -0.55955 -0.54721 -0.53830 -0.52614 -0.51539 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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 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0.07487 0.08578 0.14403 1.17433 0.81410 0.76057 0.30004 0.81538 0.92331 0.85056 -0.11772 -0.17677 0.11118 1.17431 0.81398 0.74263 0.61698 0.91191 0.91092 0.81147 0.20677 0.19608 0.23651 1.17436 0.81398 0.75204 0.58365 0.93751 0.89766 0.78308 0.07376 0.14715 0.20594 1.17421 0.81398 0.74569 0.43467 0.91003 0.87415 0.86728 -0.14460 -0.02155 0.18626 1.17441 0.81387 0.77371 0.30839 0.78265 0.92056 0.83820 -0.00124 -0.04884 0.12736 1.17430 0.81406 0.74635 0.53236 0.91551 0.90656 0.81946 0.02408 0.15806 0.24934 1.17451 0.81406 0.75080 0.53836 0.87757 0.74217 0.90145 0.04255 0.04395 0.09282 1.17489 0.81367 0.81171 0.37516 0.76638 0.78988 0.72036 0.10161 0.10124 0.08433 1.17423 0.81433 0.72601 0.68815 0.93333 0.89034 0.89554 0.23317 0.16966 0.16427 1.17423 0.81430 0.72594 0.69833 0.86045 0.92436 0.93399 0.12632 0.19596 0.23314 0.51308 0.25390 0.50891 0.21345 0.50908 0.21400 0.51311 0.25372 0.50894 0.25441 0.50901 0.26865 0.50916 0.27046 0.49686 0.16483 0.51161 0.22896 0.50317 0.18087 0.51512 0.23822 0.51828 0.28080 0.50781 0.27579 0.51103 0.24693 0.50714 0.25599 0.50812 0.28793 0.50855 0.25210 0.50747 0.26011 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 F F F 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 H H H H H H H -0.178411 -0.159012 -0.160532 -0.275511 -0.268868 -0.483540 0.111535 -0.503925 -0.504629 -0.788849 0.187809 0.545032 -0.621558 -0.369146 0.159873 0.310924 -0.340071 0.021747 0.260763 -0.689040 -0.687026 0.233021 0.277641 0.276921 0.233170 0.236651 0.222339 0.220381 0.338303 0.259424 0.315969 0.246660 0.200925 0.216401 0.242041 0.236873 0.203949 0.239350 0.232419 0.00000 8.86881194e-01 -4.88885920e-01 -1.64676122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2542 -1.2426 -0.4186 2.6078 -107.6547 -123.7036 -126.0184 28.1954 12.1269 -0.1817 11.4709 -4.5781 -6.8928 28.1954 12.1269 -0.1817 38.4844 -6.4350 5.2852 -14.2801 -5.8534 -0.4085 -4.9779 -0.0049 -3.5852 -6.8023 -8647.0306 -1809.6562 -618.8575 262.5770 273.0732 -50.0109 -280.5229 119.4305 -280.2732 -1834.7043 -1652.4422 -408.7004 -102.1749 85.7559 -30.1801 0 -1085.8384065 5.931E-9 1.756E-5 8.5283236,-3.4036847,-5.1246388,20.9625811,9.0160351,-0.1350858 C01 [X(C15H18F3N1O2)] 0.8868812 -0.4888859 -0.1646761 @ -0.000000851 -0.000007565 -0.000008839 0.000007740 0.000001778 0.000001628 0.000012716 0.000010510 -0.000015745 0.000009700 -0.000006115 0.000024846 0.000045025 0.000032455 0.000017003 -0.000031075 -0.000009206 0.000026221 -0.000080417 0.000024392 0.000031884 0.000025087 -0.000024237 -0.000010776 0.000045176 -0.000032475 -0.000030836 0.000002200 -0.000013168 0.000006969 0.000031609 0.000039593 -0.000045903 -0.000010134 -0.000002987 -0.000000701 -0.000006060 -0.000002718 0.000003075 0.000026063 0.000017621 0.000006533 0.000017103 0.000018262 -0.000002410 -0.000035135 -0.000012474 -0.000004178 -0.000005997 -0.000006368 -0.000000291 -0.000037384 -0.000047759 -0.000015245 -0.000015501 -0.000006906 0.000009240 -0.000016860 0.000013071 -0.000011874 0.000014834 0.000009367 -0.000000613 -0.000004186 0.000001984 0.000020596 -0.000009878 -0.000005187 0.000007131 -0.000008603 0.000002636 0.000002479 -0.000010062 0.000006180 0.000013100 -0.000000394 0.000006624 0.000003420 -0.000006006 -0.000013591 -0.000017410 0.000013129 -0.000002137 0.000002911 0.000010615 0.000009571 -0.000013846 0.000000949 -0.000002211 0.000002975 -0.000004662 -0.000004392 -0.000004177 0.000004455 0.000003223 0.000001343 0.000006700 0.000007387 -0.000000324 0.000009197 -0.000004667 0.000003382 0.000002723 0.000002779 0.000003320 -0.000000265 -0.000003022 -0.000001519 -0.000003092 -0.000000526 0.000004923 -0.000001592 -0.000003650 -0.000003168 0.000003131 0.000003928 -0.000005127 283.16120959999984 AuxInfo=1/0/N:20,21,10,14,17,8,9,13,18,12,15,16,11,7,19,1,2,3,6,4,5/E:(1,2)(6,7)(16,17,18)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,20.1/rA:39FFFO1ONCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s4s6s7;s6;s12;s12;s13;s5s15;s14s16;s5;s1s2s3s15;s18;s18;s8;s8;s9;s9;s10;s10;s10;s6;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000155370 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.16120959999984 0 1 AuxInfo=1/0/N:20,21,10,14,17,8,9,13,18,12,15,16,11,7,19,1,2,3,6,4,5/E:(1,2)(6,7)(16,17,18)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,20.1/rA:39FFFO1ONCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s4s6s7;s6;s12;s12;s13;s5s15;s14s16;s5;s1s2s3s15;s18;s18;s8;s8;s9;s9;s10;s10;s10;s6;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8623.inp" -scrdir="/scratch/" chk=000155370-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155370 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 19 19 19 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 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 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 (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| 0.000173 0.000044 0.026669 0.011351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.5454184250 246 576 246 79 79 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 39 39 39 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 0 283.16120959999984 AuxInfo=1/0/N:20,21,10,14,17,8,9,13,18,12,15,16,11,7,19,1,2,3,6,4,5/E:(1,2)(6,7)(16,17,18)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,20.1/rA:39FFFO1ONCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s4s6s7;s6;s12;s12;s13;s5s15;s14s16;s5;s1s2s3s15;s18;s18;s8;s8;s9;s9;s10;s10;s10;s6;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261981 0.000000 2.262383 2.266528 0.000000 7.060240 7.613021 7.609911 0.000000 4.206750 2.905275 2.904671 6.654087 0.000000 4.920798 5.867853 5.875745 2.344419 5.663978 0.000000 7.133003 8.255547 8.262265 2.436732 8.069884 2.460751 0.000000 8.512898 9.459165 9.638871 2.911455 9.159862 3.763621 1.550748 0.000000 8.487725 9.621752 9.439954 2.918601 9.153318 3.755466 1.551423 1.522204 0.000000 6.699491 8.125860 8.144271 3.799160 8.441218 2.867491 1.526850 2.639785 2.639576 0.000000 6.315593 7.168880 7.172250 1.272630 6.674659 1.395585 1.514375 2.569832 2.569569 2.627918 0.000000 4.143949 4.728775 4.732571 2.968154 4.244248 1.423259 3.839687 5.036664 5.027683 4.261682 2.536225 0.000000 2.729616 3.517330 3.524785 4.364501 3.690008 2.427932 4.856466 6.163259 6.148297 4.889577 3.766365 1.416194 0.000000 5.028150 5.077008 5.072256 2.887207 3.767190 2.505589 4.569333 5.516528 5.512976 5.333357 3.074412 1.419445 2.441248 0.000000 2.424327 2.445890 2.444220 5.364105 2.390075 3.733572 6.192103 7.444021 7.428979 6.296097 4.985238 2.459810 1.407908 2.829439 0.000000 3.754652 3.077019 3.064330 5.328946 1.390549 4.278632 6.679529 7.785400 7.774965 7.076877 5.290329 2.856821 2.456840 2.462652 1.427266 0.000000 4.865056 4.398163 4.385400 4.241706 2.496140 3.776926 5.964483 6.913415 6.907581 6.642608 4.478443 2.449895 2.808907 1.407890 2.443693 1.416967 0.000000 5.700160 4.271050 4.221100 7.178083 1.496252 6.626745 8.914856 9.876132 9.861227 9.479509 7.442646 5.217897 4.957833 4.378857 3.781316 2.503184 2.971403 0.000000 1.424671 1.418414 1.418823 6.785815 2.794712 4.940533 7.344621 8.660005 8.640900 7.202441 6.278334 3.827042 2.515227 4.330897 1.501545 2.540041 3.826155 4.285014 0.000000 6.337432 5.305958 4.598582 7.316735 2.484288 6.947643 9.130779 10.130038 9.896912 9.767464 7.663321 5.600716 5.469305 4.687763 4.416586 3.183758 3.391184 1.537892 4.984986 0.000000 6.250083 4.441370 4.652612 8.613381 2.394083 7.933041 10.274748 11.239448 11.294630 10.750375 8.825325 6.514206 6.059419 5.789852 4.751941 3.697586 4.396170 1.531043 4.844204 2.562759 0.000000 9.022889 10.045149 10.334468 3.961775 9.986602 4.515622 2.264808 1.094261 2.265007 2.787899 3.488455 5.838240 6.847221 6.437036 8.167315 8.614074 7.822685 10.768613 9.295458 11.095600 12.088437 0.000000 8.762766 9.458720 9.748720 2.575843 8.940948 3.953369 2.257389 1.092786 2.241017 3.537438 2.679280 5.032817 6.271408 5.254811 7.444646 7.604149 6.605852 9.525313 8.748825 9.812237 10.884198 1.853551 0.000000 8.722934 9.726601 9.422274 2.590068 8.930617 3.941253 2.258679 2.241446 1.092805 3.537467 2.679667 5.018714 6.247792 5.249453 7.420494 7.587243 6.596545 9.500522 8.718230 9.411665 10.978931 3.151887 2.515378 0.000000 8.981062 10.302594 10.016581 3.970266 9.975335 4.502908 2.264637 2.265089 1.094159 2.786194 3.487266 5.823963 6.823053 6.431000 8.142779 8.596982 7.813043 10.744481 9.263860 10.731678 12.174456 2.583852 3.151956 1.853334 0.000000 7.672626 9.166037 9.184362 4.599900 9.545009 3.956904 2.168433 2.743231 2.745252 1.103892 3.545933 5.360383 5.980419 6.395091 7.388120 8.180565 7.724206 10.577825 8.252296 10.846986 11.852732 2.520783 3.786784 3.789275 2.523351 0.000000 6.233705 7.584614 7.872104 4.153875 8.185582 2.879378 2.198606 3.136104 3.545909 1.108049 2.955638 4.152783 4.606990 5.312878 5.991267 6.857813 6.545837 9.292172 6.801901 9.747651 10.469890 3.141480 3.872727 4.418776 3.808841 1.773981 0.000000 6.201708 7.831588 7.589422 4.161400 8.184244 2.873071 2.198547 3.543938 3.131041 1.108173 2.958077 4.146724 4.591448 5.314113 5.977149 6.850993 6.544676 9.280114 6.781557 9.465892 10.547080 3.807789 4.417621 3.868290 3.132289 1.773798 1.804770 0.000000 4.594925 5.862426 5.876228 3.224091 6.117917 1.021829 2.541276 3.964230 3.951875 2.353736 2.064408 2.076885 2.536683 3.381735 3.942487 4.774482 4.526776 7.227843 4.908615 7.591158 8.453167 4.523531 4.377517 4.359620 4.503770 3.449041 2.221622 2.203751 0.000000 2.305211 3.715265 3.729889 4.888312 4.546927 2.646149 4.834663 6.219173 6.200602 4.524645 4.039663 2.184431 1.095362 3.440115 2.157548 3.440117 3.904143 5.907196 2.695002 6.424165 6.900534 6.770839 6.493878 6.465093 6.740436 5.561390 4.149774 4.125649 2.306377 0.000000 6.083844 6.140569 6.134845 2.165099 4.668786 2.746321 4.280326 4.996960 4.999664 5.317837 2.779363 2.169722 3.426901 1.091341 3.920732 3.453439 2.179689 5.042060 5.422132 5.224671 6.491082 5.986721 4.591434 4.597123 5.989919 6.304532 5.424623 5.431748 3.748633 4.339471 0.000000 5.861663 5.146871 5.129929 4.651308 2.783918 4.653950 6.652399 7.453752 7.451208 7.485039 5.139068 3.428734 3.901601 2.152970 3.442410 2.183657 1.092913 2.664833 4.718731 2.954054 4.127112 8.407181 7.018477 7.014797 8.402621 8.541145 7.438149 7.440634 5.486799 4.996908 2.486423 0.000000 6.186301 4.747086 5.018351 6.705940 2.122707 6.426685 8.594922 9.413578 9.510560 9.283419 7.099437 5.071077 5.054789 4.051744 4.061761 2.685369 2.701377 1.109518 4.816189 2.194675 2.172959 10.307374 8.958873 9.127318 10.456590 10.366297 9.083653 9.208824 7.123126 6.072331 4.555766 2.134633 0.000000 7.424649 6.278504 5.664782 7.938985 3.444254 7.817995 9.905513 10.810261 10.585610 10.643574 8.418263 6.501248 6.487249 5.454423 5.468318 4.170450 4.182871 2.179183 6.056093 1.105283 2.843256 11.801862 10.412870 10.024986 11.450230 11.711529 10.650667 10.385724 8.524916 7.472911 5.838290 3.510858 2.539974 0.000000 6.237551 5.544505 4.694971 6.423555 2.766893 6.193852 8.267874 9.260432 8.942684 8.970583 6.812746 4.926413 4.990358 3.959103 4.162134 2.960354 2.832745 2.204492 4.982060 1.103506 3.526421 10.255372 8.961100 8.411690 9.764163 10.029424 9.043947 8.662598 6.888246 5.974943 4.403372 2.407509 2.562386 1.788608 0.000000 6.154631 5.228210 4.164640 7.980431 2.734338 7.377979 9.619301 10.727801 10.408970 10.129581 8.202975 6.036447 5.699192 5.321661 4.566163 3.572306 4.077264 2.176392 4.851331 1.103862 2.787099 11.676742 10.502169 9.958647 11.175236 11.207448 10.115811 9.719705 7.915892 6.542848 5.963944 3.858030 3.104387 1.792104 1.788368 0.000000 7.345948 5.536497 5.701728 9.207359 3.377264 8.749793 11.022214 11.911718 11.965137 11.598115 9.541436 7.342933 7.017602 6.473873 5.756751 4.595455 5.073447 2.174483 5.934502 2.829011 1.104800 12.791945 11.484763 11.576904 12.875410 12.696179 11.353106 11.426208 9.339899 7.907282 7.050546 4.590973 2.533335 2.662373 3.852365 3.148223 0.000000 6.096883 4.057575 4.802644 8.725288 2.623789 7.948384 10.291259 11.214397 11.406801 10.707107 8.876908 6.556450 6.037434 5.929096 4.749225 3.837251 4.604514 2.179965 4.749333 3.516162 1.102812 11.999494 10.846954 11.174296 12.302488 11.801539 10.319196 10.573344 8.419594 6.820219 6.663492 4.443707 2.499421 3.848443 4.363656 3.794455 1.794790 0.000000 6.034027 4.312787 4.200052 9.173433 2.635875 8.294587 10.694822 11.765628 11.733281 11.060136 9.283075 6.874979 6.245200 6.302611 4.867771 4.020447 4.935398 2.175125 4.677194 2.810199 1.103660 12.606390 11.496195 11.442180 12.554054 12.163066 10.790156 10.755713 8.725028 6.985780 7.091774 4.813777 3.091001 3.203460 3.810687 2.581175 1.794624 1.788177 0.000000 C15H18F3NO2 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 0 283.16120959999984 AuxInfo=1/0/N:20,21,10,14,17,8,9,13,18,12,15,16,11,7,19,1,2,3,6,4,5/E:(1,2)(6,7)(16,17,18)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,20.1/rA:39FFFO1ONCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s4s6s7;s6;s12;s12;s13;s5s15;s14s16;s5;s1s2s3s15;s18;s18;s8;s8;s9;s9;s10;s10;s10;s6;s13;s14;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5389673 0.1357160 0.1137619 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= 13203 NPrTT= 67656 LenC2= 10887 LenP2D= 34065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.65D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1085.38880890331 -1085.31151151783 0.077297385482 -1085.67214365671 -0.360632138882 -1085.72504769617 -0.052904039466 -1085.83130467932 -0.106256983148 -1085.83727018031 -0.005965500986 -1085.83813748812 -0.000867307807 -1085.83837837918 -0.000240891064 -1085.83840004768 -0.000021668500 -1085.83838355776 0.000016489924 -1085.83838360629 -0.000000048539 -1085.83838383337 -0.000000227075 -1085.83838395800 -0.000000124629 -1085.83838399326 -0.000000035266 -1085.83838399501 -0.000000001746 -1085.83838399510 -0.000000000085 -1085.83838399511 -0.000000000019 -1085.83838399511 0.000000000005 -1085.83838400 18 1.080752104134e+03 -5.936584805194e+03 2.074448898641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 2818572288 MDV= 2356850490 LenX= 2356850490 LenY= 2356789533 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063857. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.95D+02 1.60D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.58D+02 3.36D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 6.30D-01 7.50D-02. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.28D-04 1.49D-03. 77 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.88D-08 2.04D-05. 11 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.23D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.70D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.229 5.717 175.429 1.763 1.548 113.727 441.875 -10.811 346.890 2.548 9.996 186.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215.600S 2017-08-31T20:58:01.000+02:00 -24.29545 -24.28811 -24.28793 -18.79859 -18.73993 -14.05159 -10.14445 -10.01200 -9.98540 -9.97324 -9.96584 -9.94328 -9.93855 -9.93253 -9.92221 -9.91868 -9.91388 -9.91027 -9.90999 -9.89855 -9.89399 -1.17492 -1.09963 -1.09511 -0.97765 -0.95585 -0.87227 -0.80314 -0.79598 -0.73508 -0.72150 -0.69409 -0.66398 -0.63668 -0.63210 -0.60773 -0.58812 -0.55955 -0.54721 -0.53830 -0.52614 -0.51539 -0.50243 -0.50103 -0.48487 -0.46558 -0.44807 -0.43561 -0.42338 -0.41945 -0.40938 -0.40172 -0.39611 -0.38839 -0.38048 -0.37815 -0.37603 -0.37408 -0.36568 -0.36031 -0.35534 -0.35204 -0.34646 -0.34309 -0.34155 -0.33773 -0.33602 -0.33133 -0.32962 -0.32109 -0.32001 -0.30160 -0.28246 -0.27336 -0.25785 -0.25009 -0.24727 -0.21179 -0.19192 -0.07012 -0.05687 -0.01451 0.02772 0.03925 0.05109 0.05607 0.05964 0.07984 0.08083 0.08332 0.08908 0.09469 0.10475 0.10601 0.11026 0.11603 0.12173 0.12514 0.12981 0.13802 0.14402 0.14624 0.16109 0.16251 0.16838 0.17923 0.17989 0.18426 0.19246 0.19419 0.20397 0.21185 0.21509 0.22165 0.23706 0.24129 0.24535 0.24823 0.25318 0.25610 0.25906 0.26274 0.27314 0.28144 0.28249 0.29186 0.29817 0.30091 0.30347 0.30989 0.31712 0.32372 0.32811 0.33168 0.33971 0.34560 0.35062 0.35781 0.36156 0.36819 0.38132 0.38640 0.38974 0.39402 0.40345 0.41023 0.41757 0.41990 0.42840 0.43577 0.43707 0.45241 0.46350 0.46987 0.47688 0.47944 0.49586 0.50739 0.53547 0.54786 0.55793 0.56671 0.58293 0.60270 0.61566 0.62796 0.62830 0.66649 0.69022 0.72997 0.74027 0.76689 0.78368 0.78662 0.81391 0.81760 0.82634 0.83892 0.84639 0.88922 0.89362 0.90797 0.91370 0.92580 0.93500 0.93701 0.95456 0.96484 0.97981 0.99209 0.99678 1.01044 1.02756 1.04343 1.05709 1.06355 1.06638 1.07847 1.08501 1.09326 1.10603 1.11369 1.12354 1.13048 1.14282 1.14636 1.16535 1.19029 1.19554 1.21385 1.24190 1.25838 1.26699 1.26848 1.28595 1.34041 1.34671 1.36888 1.41513 1.46116 1.72958 1.79676 1.83393 1.89849 2.24205 22.23517 22.39050 22.41785 22.47974 22.54823 22.55797 22.57219 22.59500 22.61000 22.61449 22.63234 22.66248 22.67084 22.71730 22.77641 31.50097 41.56460 41.57556 52.91745 52.95468 53.08378 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 F F F 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 H H H H H H H -0.178420 -0.159014 -0.160535 -0.275618 -0.268891 -0.483728 0.111492 -0.503839 -0.504720 -0.788843 0.188129 0.545134 -0.621223 -0.369319 0.159822 0.310853 -0.340097 0.021768 0.260725 -0.689019 -0.687006 0.233006 0.277633 0.276946 0.233200 0.236654 0.222340 0.220372 0.338321 0.259350 0.315948 0.246666 0.200923 0.216401 0.242039 0.236865 0.203934 0.239342 0.232408 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 F F F O O N C C C C C C C C C C C C C C C -0.178420 -0.159014 -0.160535 -0.275618 -0.268891 -0.145406 0.111492 0.006800 0.005425 -0.109477 0.188129 0.545134 -0.361872 -0.053371 0.159822 0.310853 -0.093431 0.222691 0.260725 0.006286 -0.011322 0.00000 8.82682938e-01 -5.18894926e-01 6.28888340e-02 2.88228536e+02 5.71658533e+00 1.75428627e+02 1.76278484e+00 1.54791670e+00 1.13727361e+02 -4.3518 -1.1046 -0.0005 0.0005 0.0006 5.7663 28.3305 30.1214 40.7156 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3030 30.1015 40.7073 54.2773 60.3046 72.5253 83.7456 97.5543 131.5350 164.4823 171.7593 183.7451 198.6450 220.7501 245.8649 259.9764 269.5714 278.6849 301.5739 309.3860 328.8023 345.6174 375.3592 375.9719 387.9458 404.4094 430.6446 440.7424 457.7002 510.1484 530.0229 568.9799 586.0974 610.2911 622.4369 641.2776 693.9258 711.8091 725.2706 737.1206 785.9303 802.1264 807.0331 835.1165 843.0031 875.2306 895.5939 917.5690 923.9786 929.6110 937.7981 941.5553 942.6399 983.2833 986.1460 997.5277 1030.3469 1038.7311 1051.9871 1065.5382 1098.5423 1101.3758 1142.8068 1150.4411 1156.9901 1171.2072 1183.4151 1227.4389 1234.1842 1267.7184 1297.9680 1306.8373 1318.3360 1324.6617 1343.9815 1375.5201 1384.6597 1396.5229 1399.9747 1416.7370 1422.9123 1446.5774 1455.3203 1468.0031 1470.6550 1481.8787 1487.2656 1487.6629 1494.5335 1516.4582 1584.9611 1603.3722 1634.7922 2960.1233 2978.7681 2991.0071 2997.3528 3042.8343 3076.7304 3087.3296 3095.8732 3097.3854 3099.2710 3104.7059 3107.0942 3147.8267 3168.4853 3193.2696 3204.8882 3222.3037 3536.3567 3.3242 4.4288 7.7212 5.7670 3.8233 4.3865 4.8284 5.5868 5.0130 4.7663 5.0812 1.0272 5.0256 1.3629 1.1613 3.0679 4.2353 2.7458 5.6123 3.4863 4.0651 2.9142 3.4759 4.0683 4.1001 4.0661 5.7794 3.9651 3.8270 4.5281 5.9714 4.7010 6.9973 2.1649 9.2602 1.6824 8.3470 6.6240 4.1059 4.1865 1.0648 3.4814 3.7057 1.4787 3.7065 4.8925 1.5278 3.7039 3.2424 1.3108 1.2608 1.3482 1.4363 5.7424 1.3921 10.0714 3.0943 2.4058 1.3111 1.3588 1.5214 1.6967 2.2148 1.9148 2.0384 1.3151 2.0028 1.9480 3.2944 1.7134 3.0095 2.7227 1.3421 2.7624 1.3842 6.2035 1.2549 1.2807 1.2193 4.7259 1.0862 1.3285 1.0480 1.0537 1.0516 1.1388 1.1223 1.0444 2.3592 2.2652 9.4663 3.6774 6.6029 1.0382 1.0845 1.0361 1.0362 1.1001 1.0959 1.0991 1.1004 1.0508 1.0997 1.0620 1.1006 1.0914 1.0892 1.0956 1.1172 1.1157 1.0758 0.0016 0.0024 0.0075 0.0100 0.0082 0.0136 0.0200 0.0313 0.0511 0.0760 0.0883 0.0204 0.1168 0.0391 0.0414 0.1222 0.1813 0.1256 0.3007 0.1966 0.2589 0.2051 0.2885 0.3388 0.3636 0.3918 0.6315 0.4538 0.4724 0.6943 0.9884 0.8967 1.4162 0.4751 2.1138 0.4076 2.3681 1.9774 1.2725 1.3402 0.3875 1.3198 1.4220 0.6076 1.5519 2.2081 0.7220 1.8373 1.6310 0.6674 0.6533 0.7042 0.7519 3.2712 0.7977 5.9046 1.9355 1.5294 0.8549 0.9090 1.0817 1.2126 1.7042 1.4931 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