Gaussian 09 GINC-KIMIK2032 CBGUSER 000287027 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 506.16864479999964 0 1 AuxInfo=1/0/N:24,25,20,21,30,31,22,23,26,27,28,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1/E:(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)(27,29)(28,30)/CRV:5.3,6.3,28.1,30.1/rA:39SFFFFFFFFFFFFFFOOO1O1CCCCCCCCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2s3s20;s4s5s21;s20;s21;s6s7s22;s8s9s23;s10s11s12s26;s13s14s15s27;s16s18s24;s17s19s25;s20;s21;s24;s24;s25;s25;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11479.inp" -scrdir="/scratch/" chk=000287027.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287027 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 24 24 24 25 25 25 26 27 20 21 22 22 23 23 26 26 27 27 28 28 28 29 29 29 30 38 31 39 30 31 22 24 32 23 25 33 26 27 30 34 35 31 36 37 28 29 1.8282 1.8282 1.3533 1.3536 1.3533 1.3536 1.3514 1.3509 1.3509 1.3514 1.3377 1.336 1.3401 1.3377 1.336 1.3401 1.3782 0.9975 1.3782 0.9975 1.2035 1.2035 1.5386 1.522 1.1238 1.5386 1.522 1.1238 1.5706 1.5706 1.5066 1.1191 1.1176 1.5066 1.1191 1.1176 1.5645 1.5645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 30 31 1 1 1 22 22 24 1 1 1 23 23 25 2 2 2 3 3 20 4 4 4 5 5 21 20 20 20 30 30 34 21 21 21 31 31 36 6 6 6 7 7 22 8 8 8 9 9 23 10 10 10 11 11 12 13 13 13 14 14 15 16 16 18 17 17 19 1 16 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 21 38 39 22 24 32 24 32 32 23 25 33 25 33 33 3 20 26 20 26 26 5 21 27 21 27 27 30 34 35 34 35 35 31 36 37 36 37 37 7 22 28 22 28 28 9 23 29 23 29 29 11 12 26 12 26 26 14 15 27 15 27 27 18 24 24 19 25 25 102.6857 112.7348 112.7343 102.7323 110.0518 110.6828 113.7109 110.6771 108.8807 102.7339 110.0495 110.6866 113.7095 110.677 108.8794 101.7528 111.5059 108.833 110.0798 107.9663 115.7348 101.7538 111.5059 108.831 110.0787 107.9647 115.7382 113.6773 112.2378 110.9747 108.59 107.0893 103.6748 113.679 112.2389 110.9762 108.5893 107.0907 103.6693 102.2597 109.8317 108.9207 109.6935 108.6851 116.4942 102.2607 109.6923 108.6837 109.832 108.9219 116.4944 104.8575 104.4924 113.7268 104.8582 114.332 113.5481 104.8586 104.4914 113.7267 104.8579 114.3304 113.5501 120.4013 110.7123 128.8569 120.4003 110.7156 128.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 20 20 20 38 38 39 39 1 1 1 24 24 24 32 32 32 1 1 1 22 22 22 32 32 32 1 1 1 25 25 25 33 33 33 1 1 1 23 23 23 33 33 33 2 2 2 3 3 3 20 20 20 4 4 4 5 5 5 21 21 21 20 20 34 34 35 35 21 21 36 36 37 37 6 6 6 7 7 7 22 22 22 8 8 8 9 9 9 23 23 23 1 1 1 1 1 1 16 16 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 20 20 20 21 21 21 30 30 31 31 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 22 24 32 23 25 33 18 24 19 25 2 3 26 2 3 26 2 3 26 30 34 35 30 34 35 30 34 35 4 5 27 4 5 27 4 5 27 31 36 37 31 36 37 31 36 37 6 7 28 6 7 28 6 7 28 8 9 29 8 9 29 8 9 29 16 18 16 18 16 18 17 19 17 19 17 19 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 153.6948 -84.8834 35.5147 153.6796 -84.9005 35.4971 -1.7604 -179.9553 -1.7617 -179.956 162.6772 50.5207 -72.2162 43.7852 -68.3713 168.8919 -79.1387 168.7048 45.9679 165.4547 -70.8103 44.6746 -79.9281 43.8069 159.2918 43.9751 167.7102 -76.805 162.6814 50.5243 -72.2121 43.7919 -68.3652 168.8985 -79.1293 168.7136 45.9773 165.4473 -70.8165 44.6631 -79.9359 43.8003 159.28 43.9653 167.7015 -76.8189 168.1489 -80.2071 43.7523 -82.1664 29.4775 153.437 41.6802 153.3241 -82.7164 -80.2004 168.155 43.7564 29.4837 -82.161 153.4405 153.33 41.6854 -82.7132 -29.4383 152.5612 -155.1333 26.8661 93.4991 -84.5015 -29.4048 152.5951 -155.1019 26.898 93.5365 -84.4635 47.8079 168.2153 -71.5157 -62.8561 57.5513 177.8204 172.6684 -66.9242 53.3448 -62.9169 57.4907 177.7595 47.748 168.1557 -71.5755 172.6101 -66.9823 53.2866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 21321 NPrTT= 112302 LenC2= 16810 LenP2D= 50699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.07D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00235 0.00382 0.00457 0.00506 0.00548 0.00617 0.00685 0.00869 0.00978 0.01861 0.01981 0.01990 0.02746 0.03703 0.03915 0.04049 0.04120 0.04293 0.04389 0.04753 0.05015 0.05199 0.05209 0.05321 0.05470 0.05675 0.05950 0.06686 0.06795 0.06875 0.07158 0.07876 0.08238 0.08450 0.08656 0.08780 0.09023 0.09837 0.09910 0.13131 0.13400 0.14210 0.14344 0.15348 0.15556 0.15999 0.16205 0.17573 0.18199 0.18960 0.19998 0.20059 0.20400 0.20913 0.21000 0.21981 0.22534 0.22976 0.24141 0.24561 0.24717 0.24973 0.24979 0.25017 0.25054 0.25132 0.25465 0.25507 0.25965 0.26204 0.26217 0.26412 0.27331 0.27729 0.28523 0.29455 0.30257 0.30860 0.31146 0.31418 0.31630 0.31653 0.31674 0.31805 0.32009 0.33240 0.34406 0.35889 0.41249 0.43371 0.47928 0.48126 0.48567 0.48897 0.49439 0.50553 0.54140 0.54320 0.54665 0.54799 0.55206 0.56578 0.57064 0.57479 0.57537 0.57741 0.58228 0.74309 1.01427 1.03084 RFO step: Lambda=-3.36472039D-07. 1 2 3 0.00169637 0.00000146 0.00000000 0.00000093 0.00000012 0.00000012 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 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 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 3.61688 3.61664 2.72063 2.69351 2.72126 2.69365 2.68941 2.66412 2.66427 2.68868 2.64159 2.63136 2.66706 2.64175 2.63095 2.66755 2.65071 1.87967 2.65057 1.87969 2.35182 2.35187 2.91481 2.92470 2.07682 2.91510 2.92479 2.07702 2.97003 2.96944 2.87930 2.08337 2.08846 2.87925 2.08329 2.08826 2.97168 2.97185 1.77838 1.91799 1.91826 1.93506 1.89416 1.88433 1.92484 1.92428 1.90018 1.93492 1.89418 1.88393 1.92400 1.92470 1.90118 1.83763 1.90941 1.82894 1.91765 1.86173 2.09114 1.83775 1.90896 1.82818 1.91675 1.86359 2.09130 2.00578 1.95739 1.87948 1.88594 1.86143 1.86658 2.00601 1.95636 1.87978 1.88582 1.86158 1.86714 1.87651 1.90891 1.85647 1.90233 1.86623 2.04636 1.87637 1.90331 1.86633 1.90971 1.85685 2.04431 1.88878 1.88100 1.91349 1.89074 1.96372 1.92392 1.88861 1.88131 1.91374 1.89113 1.96329 1.92359 2.14404 1.94421 2.19335 2.14404 1.94402 2.19341 1.83110 -2.33548 -0.27847 1.83358 -2.33413 -0.27616 -0.01844 -3.10260 -0.02099 -3.10283 2.84301 0.83374 -1.32983 0.74457 -1.26470 2.85492 -1.35440 2.91951 0.75594 2.78781 -1.33239 0.71655 -1.37250 0.79048 2.83942 0.74091 2.90389 -1.33036 2.84004 0.83138 -1.33412 0.74224 -1.26642 2.85126 -1.35770 2.91683 0.75133 2.79576 -1.32529 0.72394 -1.36525 0.79688 2.84612 0.74878 2.91092 -1.32303 3.07562 -1.16051 0.96139 -1.26449 0.78256 2.90446 0.92572 2.97277 -1.18851 -1.17395 3.06133 0.94741 0.76968 -1.27823 2.89104 2.96048 0.91258 -1.20134 -0.49702 2.70396 -2.69737 0.50362 1.58431 -1.49789 -0.50116 2.70223 -2.70020 0.50320 1.58081 -1.49898 0.91369 3.01643 -1.15424 -1.08756 1.01518 3.12770 3.05507 -1.12538 0.98714 -1.10864 0.99379 3.10629 0.89268 2.99511 -1.17558 3.03404 -1.14673 0.96577 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00010 -0.00004 0.00007 0.00003 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 0.00005 0.00000 0.00004 0.00002 0.00001 0.00004 0.00000 0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00010 -0.00002 0.00004 0.00010 0.00001 -0.00004 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00007 0.00003 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00006 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00004 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00002 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00000 0.00006 0.00001 -0.00004 0.00002 -0.00008 0.00005 0.00008 -0.00003 -0.00004 0.00001 -0.00008 0.00005 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00009 0.00001 -0.00005 0.00001 0.00006 0.00004 -0.00008 0.00002 0.00003 0.00005 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00008 -0.00008 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00042 0.00042 0.00039 0.00041 0.00040 0.00038 -0.00011 0.00011 0.00019 -0.00025 0.00010 0.00016 0.00019 0.00006 0.00012 0.00015 0.00011 0.00017 0.00020 0.00014 0.00010 0.00014 0.00020 0.00017 0.00020 0.00017 0.00013 0.00017 0.00004 0.00012 0.00020 0.00004 0.00013 0.00020 0.00003 0.00011 0.00019 -0.00043 -0.00039 -0.00039 -0.00044 -0.00040 -0.00040 -0.00040 -0.00036 -0.00036 0.00052 0.00043 0.00054 0.00046 0.00037 0.00049 0.00046 0.00036 0.00048 0.00108 0.00114 0.00114 0.00101 0.00107 0.00107 0.00093 0.00099 0.00100 0.00011 0.00034 0.00012 0.00035 0.00009 0.00031 0.00032 -0.00014 0.00029 -0.00017 0.00030 -0.00016 -0.00034 -0.00030 -0.00032 -0.00025 -0.00021 -0.00022 -0.00034 -0.00029 -0.00031 -0.00037 -0.00034 -0.00036 -0.00048 -0.00044 -0.00046 -0.00043 -0.00040 -0.00042 0.00011 0.00018 0.00008 0.00002 0.00001 -0.00022 -0.00023 0.00024 0.00011 0.00003 -0.00016 0.00003 0.00019 -0.00006 0.00008 -0.00005 -0.00004 0.00001 -0.00008 0.00001 0.00003 0.00001 -0.00012 0.00000 0.00007 0.00014 0.00001 0.00002 0.00000 -0.00007 0.00008 -0.00002 -0.00001 0.00012 0.00000 0.00001 -0.00016 -0.00007 0.00057 0.00010 0.00013 -0.00025 -0.00001 0.00028 -0.00007 0.00018 -0.00012 -0.00045 -0.00047 0.00027 0.00035 0.00030 -0.00001 0.00001 -0.00015 -0.00005 0.00016 0.00009 -0.00007 0.00007 0.00022 -0.00001 0.00006 -0.00006 -0.00025 0.00008 -0.00007 -0.00015 -0.00007 0.00016 0.00006 0.00023 -0.00004 -0.00029 0.00008 -0.00003 0.00004 0.00007 0.00025 0.00007 -0.00008 -0.00010 -0.00019 0.00001 0.00002 0.00002 0.00002 0.00006 -0.00012 0.00014 0.00004 0.00008 -0.00001 -0.00005 -0.00018 0.00012 -0.00007 0.00004 0.00003 -0.00026 0.00015 -0.00009 0.00014 -0.00009 0.00000 0.00007 -0.00002 0.00043 0.00019 0.00019 -0.00013 -0.00028 -0.00040 -0.00043 0.00033 0.00018 -0.00068 -0.00020 -0.00022 -0.00044 0.00002 0.00000 -0.00022 0.00010 0.00008 -0.00014 0.00159 0.00151 0.00145 0.00123 0.00115 0.00109 0.00133 0.00125 0.00119 0.00009 -0.00015 0.00009 0.00074 0.00050 0.00074 0.00033 0.00009 0.00033 0.00084 0.00110 0.00094 0.00020 0.00047 0.00031 0.00079 0.00105 0.00089 0.00032 0.00049 0.00015 0.00035 0.00052 0.00018 0.00060 0.00078 0.00043 -0.00002 -0.00005 -0.00006 0.00003 0.00000 -0.00001 -0.00014 -0.00017 -0.00018 -0.00075 0.00004 -0.00066 0.00013 -0.00078 0.00001 -0.00101 -0.00191 -0.00119 -0.00209 -0.00126 -0.00216 0.00118 0.00137 0.00119 0.00111 0.00131 0.00113 0.00143 0.00163 0.00145 0.00134 0.00134 0.00131 0.00138 0.00139 0.00135 0.00137 0.00138 0.00135 0.00008 0.00012 0.00002 0.00001 -0.00003 -0.00020 -0.00024 0.00021 0.00010 0.00000 -0.00015 0.00005 0.00018 -0.00007 0.00009 -0.00003 -0.00005 0.00001 -0.00007 0.00001 0.00002 0.00001 -0.00010 -0.00004 0.00010 0.00015 -0.00002 0.00005 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00010 0.00002 0.00002 -0.00015 -0.00008 0.00055 0.00010 0.00012 -0.00019 0.00001 0.00025 -0.00011 0.00018 -0.00014 -0.00046 -0.00046 0.00024 0.00034 0.00034 -0.00001 -0.00005 -0.00015 0.00001 0.00017 0.00005 -0.00005 -0.00001 0.00027 0.00007 0.00003 -0.00010 -0.00024 0.00001 -0.00002 -0.00016 -0.00008 0.00020 0.00008 0.00022 -0.00004 -0.00028 0.00012 -0.00006 0.00003 -0.00002 0.00027 0.00002 -0.00008 -0.00004 -0.00015 -0.00008 0.00004 0.00005 0.00007 0.00002 -0.00010 0.00015 0.00003 0.00008 -0.00003 -0.00001 -0.00022 0.00011 -0.00004 0.00002 0.00002 -0.00018 0.00007 -0.00008 0.00009 -0.00006 0.00001 0.00007 0.00000 0.00085 0.00061 0.00059 0.00028 0.00011 -0.00002 -0.00054 0.00045 0.00038 -0.00093 -0.00010 -0.00006 -0.00025 0.00008 0.00012 -0.00007 0.00020 0.00025 0.00006 0.00173 0.00161 0.00159 0.00143 0.00131 0.00129 0.00150 0.00138 0.00136 0.00013 -0.00003 0.00029 0.00078 0.00063 0.00094 0.00036 0.00020 0.00052 0.00041 0.00071 0.00055 -0.00024 0.00006 -0.00010 0.00039 0.00069 0.00053 0.00083 0.00092 0.00070 0.00081 0.00089 0.00067 0.00105 0.00114 0.00091 0.00106 0.00109 0.00109 0.00104 0.00107 0.00107 0.00080 0.00083 0.00082 -0.00063 0.00038 -0.00054 0.00047 -0.00069 0.00032 -0.00069 -0.00205 -0.00090 -0.00226 -0.00096 -0.00232 0.00083 0.00107 0.00087 0.00086 0.00110 0.00090 0.00110 0.00134 0.00114 0.00097 0.00100 0.00095 0.00091 0.00094 0.00089 0.00094 0.00098 0.00093 3.61697 3.61676 2.72065 2.69352 2.72123 2.69344 2.68917 2.66433 2.66437 2.68868 2.64144 2.63141 2.66724 2.64168 2.63105 2.66751 2.65066 1.87969 2.65050 1.87970 2.35185 2.35188 2.91471 2.92466 2.07692 2.91526 2.92476 2.07707 2.97007 2.96942 2.87935 2.08337 2.08846 2.87935 2.08331 2.08828 2.97153 2.97177 1.77893 1.91809 1.91838 1.93487 1.89418 1.88458 1.92473 1.92446 1.90005 1.93446 1.89371 1.88417 1.92434 1.92504 1.90116 1.83758 1.90927 1.82896 1.91782 1.86178 2.09109 1.83774 1.90924 1.82825 1.91678 1.86349 2.09106 2.00579 1.95737 1.87931 1.88586 1.86163 1.86666 2.00623 1.95632 1.87950 1.88594 1.86152 1.86718 1.87649 1.90917 1.85649 1.90226 1.86619 2.04621 1.87630 1.90335 1.86638 1.90978 1.85687 2.04421 1.88893 1.88104 1.91356 1.89071 1.96371 1.92370 1.88872 1.88127 1.91377 1.89115 1.96311 1.92367 2.14396 1.94430 2.19329 2.14405 1.94409 2.19340 1.83196 -2.33488 -0.27788 1.83386 -2.33402 -0.27617 -0.01897 -3.10216 -0.02062 -3.10377 2.84290 0.83368 -1.33008 0.74465 -1.26457 2.85485 -1.35420 2.91976 0.75600 2.78954 -1.33078 0.71814 -1.37107 0.79179 2.84071 0.74241 2.90527 -1.32900 2.84017 0.83135 -1.33383 0.74302 -1.26580 2.85221 -1.35734 2.91703 0.75185 2.79617 -1.32458 0.72450 -1.36549 0.79695 2.84602 0.74917 2.91161 -1.32250 3.07645 -1.15959 0.96209 -1.26369 0.78345 2.90513 0.92677 2.97391 -1.18759 -1.17289 3.06242 0.94850 0.77072 -1.27715 2.89211 2.96128 0.91340 -1.20052 -0.49766 2.70434 -2.69791 0.50409 1.58362 -1.49757 -0.50185 2.70018 -2.70110 0.50094 1.57985 -1.50130 0.91452 3.01750 -1.15337 -1.08670 1.01629 3.12860 3.05617 -1.12403 0.98828 -1.10767 0.99479 3.10724 0.89359 2.99605 -1.17469 3.03498 -1.14575 0.96670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.008477 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.673627e-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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 24 24 24 25 25 25 26 27 20 21 22 22 23 23 26 26 27 27 28 28 28 29 29 29 30 38 31 39 30 31 22 24 32 23 25 33 26 27 30 34 35 31 36 37 28 29 1.914 1.9138 1.4397 1.4253 1.44 1.4254 1.4232 1.4098 1.4099 1.4228 1.3979 1.3925 1.4113 1.398 1.3922 1.4116 1.4027 0.9947 1.4026 0.9947 1.2445 1.2446 1.5425 1.5477 1.099 1.5426 1.5477 1.0991 1.5717 1.5714 1.5237 1.1025 1.1052 1.5236 1.1024 1.1051 1.5725 1.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 20 30 31 1 1 1 22 22 24 1 1 1 23 23 25 2 2 2 3 3 20 4 4 4 5 5 21 20 20 20 30 30 34 21 21 21 31 31 36 6 6 6 7 7 22 8 8 8 9 9 23 10 10 10 11 11 12 13 13 13 14 14 15 16 16 18 17 17 19 1 16 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 21 38 39 22 24 32 24 32 32 23 25 33 25 33 33 3 20 26 20 26 26 5 21 27 21 27 27 30 34 35 34 35 35 31 36 37 36 37 37 7 22 28 22 28 28 9 23 29 23 29 29 11 12 26 12 26 26 14 15 27 15 27 27 18 24 24 19 25 25 101.8937 109.8929 109.9082 110.8709 108.5276 107.9641 110.2854 110.2531 108.8726 110.8625 108.5284 107.941 110.237 110.277 108.9293 105.2885 109.4013 104.7906 109.8732 106.6691 119.8137 105.2954 109.3755 104.7471 109.8219 106.7759 119.8227 114.9228 112.1503 107.686 108.0565 106.6524 106.9471 114.9361 112.091 107.7037 108.0494 106.6609 106.9795 107.5161 109.3724 106.368 108.9957 106.9269 117.2476 107.5084 109.0514 106.9331 109.4184 106.3899 117.1303 108.2192 107.7735 109.6349 108.3314 112.5128 110.2323 108.2095 107.7911 109.6495 108.3539 112.4883 110.2138 122.8445 111.395 125.6695 122.8444 111.3841 125.6729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 21 21 20 20 20 38 38 39 39 1 1 1 24 24 24 32 32 32 1 1 1 22 22 22 32 32 32 1 1 1 25 25 25 33 33 33 1 1 1 23 23 23 33 33 33 2 2 2 3 3 3 20 20 20 4 4 4 5 5 5 21 21 21 20 20 34 34 35 35 21 21 36 36 37 37 6 6 6 7 7 7 22 22 22 8 8 8 9 9 9 23 23 1 1 1 1 1 1 16 16 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 20 20 20 21 21 21 30 30 31 31 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 22 24 32 23 25 33 18 24 19 25 2 3 26 2 3 26 2 3 26 30 34 35 30 34 35 30 34 35 4 5 27 4 5 27 4 5 27 31 36 37 31 36 37 31 36 37 6 7 28 6 7 28 6 7 28 8 9 29 8 9 29 8 9 29 16 18 16 18 16 18 17 19 17 19 17 19 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 104.9146 -133.8133 -15.9549 105.0565 -133.736 -15.8225 -1.0565 -177.766 -1.2029 -177.7793 162.8922 47.7696 -76.1938 42.6609 -72.4618 163.5749 -77.6016 167.2758 43.3124 159.7298 -76.3406 41.0552 -78.6387 45.291 162.6867 42.4509 166.3805 -76.2238 162.7224 47.6346 -76.4395 42.5272 -72.5606 163.3654 -77.7902 167.122 43.0479 160.1851 -75.9336 41.4789 -78.2232 45.6581 163.0706 42.9019 166.7832 -75.8043 176.2201 -66.4926 55.0836 -72.4501 44.8373 166.4135 53.0399 170.3273 -68.0966 -67.2626 175.4012 54.2827 44.0993 -73.2369 165.6446 169.623 52.2868 -68.8317 -28.4774 154.9255 -154.5476 28.8553 90.7742 -85.8228 -28.7142 154.8266 -154.7098 28.831 90.5737 -85.8854 52.3504 172.8287 -66.1332 -62.3126 58.1657 179.2039 175.0425 -64.4792 56.5589 -63.5202 56.9398 177.977 51.1471 171.607 -67.3557 173.8374 -65.7026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2.746645 4.261959 3.715475 2.356006 4.141634 4.833227 2.808595 2.324769 4.495925 3.951917 6.211986 1.099008 2.800690 2.181879 3.572379 2.168760 4.136922 2.861776 3.435637 3.066091 3.619227 2.710808 4.971904 0.000000 2.483299 4.696522 4.439670 2.842886 3.368925 2.759146 4.768949 4.194305 3.181362 4.144258 4.791901 2.756469 4.251722 3.752136 2.350059 4.487796 2.330625 6.207512 3.956090 2.799757 1.099111 3.569933 2.182398 4.136225 2.169611 3.430999 2.860785 3.594460 3.072934 4.967229 2.714924 2.303797 0.000000 3.173910 2.830660 2.699407 6.869063 5.570719 4.862554 4.971191 6.336660 4.167693 6.478984 5.382070 5.115088 6.358600 7.453460 5.732292 3.305607 7.167251 2.641629 8.355998 2.213015 4.823470 2.701451 5.465983 1.102472 5.935191 4.268262 5.388340 5.180864 6.138179 2.139698 7.218428 3.092765 4.916116 0.000000 2.780004 3.844102 3.883861 5.633492 4.322438 5.141599 5.882868 4.656550 2.515072 6.721344 5.845097 4.920051 4.842036 6.027136 4.614558 2.897648 6.517249 2.927802 7.750949 2.157776 4.024327 3.458066 4.216403 1.105168 5.380921 4.825390 3.841272 5.452327 4.701667 2.123212 6.600088 2.584842 4.192176 1.774020 0.000000 3.169042 6.862359 5.565153 2.831602 2.699128 4.158235 6.336690 4.972727 4.863422 6.350630 7.420702 5.675656 6.475216 5.396798 5.094803 7.158581 3.305813 8.350849 2.641452 4.819388 2.212284 5.459303 2.702085 5.931567 1.102430 5.377294 4.268567 6.110184 5.178932 7.212472 2.139551 4.914599 3.093442 6.336316 5.714220 0.000000 2.783617 5.628547 4.322721 3.841446 3.886336 2.501718 4.657938 5.883683 5.139051 4.826891 5.998735 4.555451 6.711925 5.868842 4.904587 6.511421 2.895794 7.751041 2.928295 4.023834 2.157968 4.212745 3.458632 5.381885 1.105058 3.829856 4.825368 4.671532 5.452752 6.598760 2.123223 4.191559 2.582904 5.719195 5.504345 1.774270 0.000000 5.482916 3.615700 5.431427 7.316302 7.051625 6.049075 6.066217 6.341196 4.332253 6.018816 4.331318 4.110931 4.584328 6.337609 4.459148 0.994680 7.305895 2.418713 9.294164 3.748542 5.942549 4.285698 6.255379 3.288666 7.367619 5.115529 5.366894 4.726890 5.052577 1.976468 8.053324 3.273980 5.359923 4.069037 3.730248 8.113617 7.457973 0.000000 5.487378 7.324141 7.062149 3.604465 5.425468 4.357324 6.356400 6.064609 6.033720 4.597875 6.314400 4.403929 5.999895 4.353039 4.059593 7.307187 0.994687 9.298441 2.418933 5.950630 3.749566 6.264750 4.280060 7.374727 3.288600 5.375865 5.106826 5.038332 4.712813 8.057664 1.976588 5.369025 3.279827 8.122952 7.464147 4.069307 3.729029 8.008071 0.000000 0.1704995 0.1175345 0.0961812 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= 309 309 313 314 314 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= 21321 NPrTT= 112302 LenC2= 17354 LenP2D= 52378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.32D-03 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= 316 316 316 316 316 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2555.90443785009 -2555.70699459392 0.197443256169 -2556.37412827724 -0.667133683327 -2556.24794641552 0.126181861725 -2556.48224228676 -0.234295871236 -2556.51975591338 -0.037513626623 -2556.52068369777 -0.000927784389 -2556.52082701357 -0.000143315806 -2556.52135606362 -0.000529050044 -2556.52135551619 0.000000547430 -2556.52135757821 -0.000002062022 -2556.52135886434 -0.000001286130 -2556.52135920285 -0.000000338516 -2556.52135921094 -0.000000008084 -2556.52135921132 -0.000000000383 -2556.52135921116 0.000000000159 -2556.52135921121 -0.000000000050 -2556.52135921 17 2.549909754513e+03 -1.438712966536e+04 5.114558505234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 939524096 MDV= 939295323 LenX= 939295323 LenY= 939183326 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. -2.63185128e-03 -6.50819563e-02 1.48600897e+00 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 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000032653 0.001680556 -0.037307148 -0.046803139 -0.030304177 0.037571125 0.018983613 -0.013483128 -0.059626645 0.046677346 0.026809010 0.040226916 -0.018736199 0.018575796 -0.058304762 0.039176370 0.044355832 0.009013376 -0.043533190 -0.009461691 -0.039445439 0.043676738 0.012883878 -0.038281499 -0.039256753 -0.044914320 0.004794495 -0.005798284 0.061352638 -0.025603592 -0.050608593 -0.043670618 -0.008858649 0.048778082 -0.011223711 0.052938849 0.005837390 -0.058881126 -0.030850393 0.050643736 0.044230243 -0.004867326 -0.048933368 0.006606269 0.053567696 -0.006010334 0.025791326 0.015759002 0.005965955 -0.027130476 0.013465702 -0.009338933 -0.069256661 0.004866194 0.009291235 0.068553617 0.010956653 -0.001997479 0.011535437 0.019867806 0.001821523 -0.013245145 0.018844441 0.018818481 0.026601304 0.027771899 -0.018980890 -0.028870202 0.025285030 0.004697563 -0.018906703 -0.009180502 -0.004667568 0.019688170 -0.007494134 -0.006430320 -0.015461296 0.022298280 0.006391534 0.013432833 0.023585130 0.005738015 -0.009051046 -0.013486961 -0.005688576 0.010175566 -0.012636375 0.006191071 0.039771355 -0.005073070 -0.006165803 -0.039117431 -0.008602124 -0.001540447 -0.005370979 -0.011890047 0.001716407 0.006452603 -0.011479047 -0.001119817 0.006553461 0.006532640 -0.006345950 0.004213850 -0.000329337 0.001038796 -0.007068612 0.005962813 0.006462874 -0.004259546 -0.000803348 0.002818886 -0.001942460 -0.004679428 -0.002802623 0.002355584 -0.004508221 0.069256661 0.026954018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2556.62233785028 -2556.62244357041 -0.000105720128 -2556.62244130903 0.000002261384 -2556.62248079298 -0.000039483947 -2556.62248206837 -0.000001275390 -2556.62248132292 0.000000745443 -2556.62248269689 -0.000001373970 -2556.62248277788 -0.000000080987 -2556.62248277958 -0.000000001703 -2556.62248277979 -0.000000000210 -2556.62248277971 0.000000000082 -2556.62248277993 -0.000000000216 -2556.62248278 12 2.546683883686e+03 -1.451428254169e+04 5.180562296974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 939524096 MDV= 939295323 LenX= 939295323 LenY= 939183326 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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6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22723 0.97926 1.00677 1.08584 0.88762 1.79674 1.80301 1.79345 0.21131 0.20992 0.21231 0.67635 0.76164 0.62831 0.54093 0.65105 0.48164 1.13103 0.86123 1.02986 0.92238 1.28079 1.25742 1.36623 0.42057 0.40702 0.47613 1.13103 0.86122 1.03103 0.91945 1.37821 1.39921 1.12784 0.46444 0.48056 0.34726 1.13103 0.86123 1.02983 0.92248 1.28013 1.27233 1.35198 0.42019 0.41460 0.46928 1.13103 0.86122 1.03104 0.91950 1.38030 1.40736 1.11753 0.46549 0.48507 0.34175 1.13103 0.86122 1.02933 0.92564 1.27439 1.23439 1.39757 0.42202 0.39802 0.47214 1.13105 0.86119 1.03360 0.91896 1.12056 1.36775 1.41438 0.33236 0.46590 0.47647 1.13105 0.86119 1.03359 0.91900 1.12426 1.37232 1.40610 0.33444 0.46653 0.47382 1.13103 0.86122 1.02930 0.92567 1.27048 1.25004 1.38599 0.41969 0.40418 0.46805 1.13105 0.86118 1.03594 0.90865 1.40808 1.14835 1.34826 0.48971 0.34123 0.44947 1.13105 0.86118 1.03668 0.90663 1.25655 1.28658 1.36184 0.40392 0.41545 0.45589 1.13104 0.86120 1.03286 0.91406 1.13982 1.37103 1.39440 0.34608 0.47229 0.48602 1.13105 0.86118 1.03592 0.90860 1.40909 1.12504 1.37059 0.49046 0.32911 0.46110 1.13105 0.86118 1.03667 0.90665 1.24559 1.30872 1.35068 0.39767 0.42806 0.44934 1.13104 0.86120 1.03296 0.91389 1.14801 1.37089 1.38620 0.35114 0.47238 0.48095 1.13235 0.85940 0.95203 0.88740 1.25027 1.19408 1.00449 0.50156 0.42725 0.22443 1.13235 0.85940 0.95204 0.88746 1.25013 1.20187 0.99679 0.50148 0.43550 0.21598 1.13256 0.85911 0.98090 0.85027 1.01842 1.06396 1.28831 0.33347 0.24075 0.44070 1.13256 0.85911 0.98088 0.85027 1.01843 1.05366 1.29863 0.33326 0.23572 0.44599 1.17435 0.81404 0.70905 0.79734 0.82655 0.85226 0.92780 0.10947 0.12476 0.25361 1.17435 0.81404 0.70899 0.79798 0.82531 0.85828 0.92288 0.10952 0.12295 0.25589 1.17477 0.81367 0.79035 0.41996 0.85216 0.79834 0.70399 0.04715 0.01783 0.02570 1.17477 0.81367 0.79045 0.41942 0.85278 0.81181 0.68982 0.04696 0.01689 0.02643 1.17422 0.81413 0.72552 0.66895 0.96799 0.81869 0.90862 0.20191 0.01009 0.15827 1.17422 0.81413 0.72551 0.66876 0.96737 0.82093 0.90706 0.20146 0.01153 0.15715 1.17471 0.81373 0.78971 0.47000 0.67218 0.80200 0.90221 0.02647 0.07830 0.07002 1.17471 0.81373 0.78970 0.47013 0.67190 0.81627 0.88842 0.02647 0.07699 0.07198 1.17484 0.81393 0.82393 0.27554 0.70418 0.70988 0.88354 0.08181 0.06939 0.08692 1.17484 0.81393 0.82397 0.27497 0.70398 0.70900 0.88450 0.08192 0.06918 0.08732 1.17469 0.81396 0.81201 0.23129 0.73792 0.86736 0.81098 0.16010 0.09297 0.08721 1.17469 0.81396 0.81202 0.23128 0.73865 0.85693 0.82068 0.16027 0.08968 0.09047 0.50224 0.14315 0.50216 0.14256 0.50349 0.20767 0.49935 0.20900 0.50353 0.20801 0.49943 0.20874 0.46877 0.13651 0.46880 0.13660 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 S F F F F F F F F F F F F F F O O O O C C C C C C C C C C C C H H H H H H H H 0.305523 -0.152650 -0.140243 -0.153091 -0.140292 -0.145747 -0.122212 -0.122298 -0.145649 -0.121932 -0.115772 -0.148803 -0.122159 -0.115616 -0.148656 -0.433260 -0.433008 -0.208454 -0.208523 -0.589233 -0.590200 0.356073 0.357003 -0.448387 -0.448103 0.200651 0.199704 0.376044 0.376406 0.211490 0.211386 0.354613 0.355281 0.288841 0.291644 0.288469 0.291834 0.394723 0.394602 0.00000 1.82116196e-03 -4.40794864e-02 8.20864597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0046 -0.1120 2.0864 2.0894 -202.8199 -196.8247 -175.3822 -7.6667 -0.2333 -0.9273 -11.1443 -5.1491 16.2934 -7.6667 -0.2333 -0.9273 0.8981 1.2217 -174.9766 -1.5354 2.2893 -50.6570 2.1570 6.4633 -12.1682 22.3726 -6702.9734 -5174.4093 -2178.6866 -410.0713 -13.8657 -703.2207 -108.3381 2.3067 -28.5364 -2034.3465 -1447.2144 -927.8293 -25.5368 -27.2065 -16.0837 0 -2556.6224828 3.677E-9 3.743E-5 -8.2854973,-3.8282234,12.1137207,-5.6999722,-0.1734423,-0.6894603 C01 [X(C12H8F14O4S1)] 0.0018212 -0.0440795 0.8208646 @ 0.000027857 0.000010440 -0.000035927 0.000033734 -0.000000379 -0.000011920 -0.000001138 0.000001774 0.000017024 0.000013285 -0.000021948 0.000009987 -0.000027191 -0.000022489 0.000104074 -0.000034681 -0.000000303 0.000028315 -0.000056929 0.000035161 -0.000023960 0.000020293 -0.000032457 -0.000001886 -0.000032743 -0.000046707 0.000002278 0.000009000 -0.000019409 -0.000054892 0.000011313 0.000017075 -0.000029580 0.000029214 -0.000014320 -0.000035975 -0.000014743 0.000001513 -0.000008991 0.000010638 0.000010683 -0.000013058 0.000044921 -0.000026727 -0.000024034 -0.000008039 -0.000032550 -0.000007926 0.000035133 0.000013780 -0.000021724 0.000028802 0.000004579 0.000013925 0.000059876 -0.000048980 0.000005424 -0.000027772 -0.000009662 -0.000002361 0.000005793 0.000029044 0.000042213 -0.000010739 -0.000013611 -0.000079709 0.000063351 -0.000011151 -0.000104216 0.000016828 0.000019345 -0.000002796 0.000050241 -0.000042371 -0.000032932 0.000110880 0.000009634 0.000005998 0.000018509 0.000023633 0.000027938 -0.000071327 0.000068392 0.000037563 -0.000092340 0.000003628 0.000038276 -0.000109509 0.000043905 0.000016668 -0.000122322 0.000080911 0.000015964 0.000035421 -0.000032422 0.000061215 -0.000024638 0.000028716 0.000037703 -0.000000174 -0.000009395 -0.000000111 0.000020404 0.000012839 0.000001245 0.000004870 -0.000010553 -0.000020138 -0.000014017 -0.000019385 0.000007781 -0.000011881 0.000002836 0.000023558 0.000009819 -0.000003067 0.000014987 506.16864479999964 AuxInfo=1/0/N:24,25,20,21,30,31,22,23,26,27,28,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1/E:(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)(27,29)(28,30)/CRV:5.3,6.3,28.1,30.1/rA:39SFFFFFFFFFFFFFFOOO1O1CCCCCCCCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2s3s20;s4s5s21;s20;s21;s6s7s22;s8s9s23;s10s11s12s26;s13s14s15s27;s16s18s24;s17s19s25;s20;s21;s24;s24;s25;s25;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000287027 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H8F14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 506.16864479999964 0 1 AuxInfo=1/0/N:24,25,20,21,30,31,22,23,26,27,28,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1/E:(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)(27,29)(28,30)/CRV:5.3,6.3,28.1,30.1/rA:39SFFFFFFFFFFFFFFOOO1O1CCCCCCCCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2s3s20;s4s5s21;s20;s21;s6s7s22;s8s9s23;s10s11s12s26;s13s14s15s27;s16s18s24;s17s19s25;s20;s21;s24;s24;s25;s25;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13133.inp" -scrdir="/scratch/" chk=000287027-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 000287027 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000407 0.000095 0.118411 0.027609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4230.4140172231 334 788 334 127 127 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 0 506.16864479999964 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4.953714 5.463107 3.219146 5.978555 4.928191 4.336648 5.275505 6.422968 4.685787 2.418346 6.438913 2.466138 7.807570 1.547685 4.160177 2.535699 4.699441 0.000000 2.817951 6.075150 4.995612 2.752871 3.049626 3.216137 5.466040 4.954341 4.541705 5.269092 6.391110 4.627556 5.970729 4.948924 4.315491 6.432530 2.418109 7.805638 2.466171 4.159600 1.547731 4.696685 2.535119 5.445014 0.000000 3.595604 2.387080 2.405599 6.237764 6.224745 1.423174 1.409791 7.264896 5.480734 2.429865 2.467519 2.449458 6.709170 6.856400 4.795376 4.375990 4.649154 5.567918 6.130374 2.694413 3.990786 1.571670 5.404931 3.993330 4.444423 0.000000 3.598240 6.241975 6.230294 2.386389 2.407061 5.492424 7.267385 1.409870 1.422789 6.716719 6.812522 4.768905 2.430226 2.467075 2.449469 4.643669 4.369666 6.130174 5.560801 3.996006 2.694400 5.408419 1.571358 4.452165 3.992173 5.880143 0.000000 4.581999 2.955603 3.850027 6.365099 6.798247 2.399935 2.398195 7.345797 5.668039 1.397872 1.392455 1.411346 6.236550 6.398193 4.252624 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2.746646 4.261959 3.715475 2.356006 4.141634 4.833227 2.808595 2.324768 4.495926 3.951916 6.211986 1.099007 2.800690 2.181878 3.572379 2.168759 4.136922 2.861777 3.435636 3.066091 3.619226 2.710807 4.971904 0.000000 2.483300 4.696522 4.439669 2.842886 3.368926 2.759145 4.768949 4.194305 3.181362 4.144258 4.791901 2.756469 4.251722 3.752135 2.350059 4.487795 2.330625 6.207511 3.956090 2.799757 1.099111 3.569933 2.182398 4.136225 2.169612 3.430998 2.860784 3.594460 3.072934 4.967229 2.714924 2.303797 0.000000 3.173910 2.830660 2.699407 6.869063 5.570718 4.862554 4.971191 6.336660 4.167694 6.478984 5.382070 5.115088 6.358600 7.453460 5.732292 3.305608 7.167251 2.641629 8.355998 2.213016 4.823470 2.701451 5.465984 1.102472 5.935191 4.268263 5.388340 5.180864 6.138179 2.139699 7.218428 3.092765 4.916116 0.000000 2.780004 3.844102 3.883861 5.633491 4.322438 5.141599 5.882868 4.656550 2.515072 6.721344 5.845096 4.920050 4.842035 6.027135 4.614557 2.897648 6.517249 2.927801 7.750949 2.157776 4.024326 3.458066 4.216403 1.105167 5.380921 4.825390 3.841272 5.452327 4.701666 2.123212 6.600087 2.584841 4.192176 1.774020 0.000000 3.169043 6.862360 5.565153 2.831602 2.699128 4.158236 6.336691 4.972727 4.863423 6.350630 7.420703 5.675657 6.475217 5.396798 5.094803 7.158582 3.305814 8.350849 2.641453 4.819388 2.212285 5.459304 2.702085 5.931567 1.102430 5.377295 4.268567 6.110185 5.178932 7.212473 2.139552 4.914600 3.093443 6.336317 5.714221 0.000000 2.783618 5.628547 4.322720 3.841446 3.886336 2.501718 4.657938 5.883683 5.139052 4.826891 5.998735 4.555451 6.711925 5.868841 4.904588 6.511421 2.895794 7.751041 2.928295 4.023834 2.157969 4.212745 3.458633 5.381885 1.105059 3.829856 4.825368 4.671532 5.452752 6.598761 2.123224 4.191559 2.582904 5.719195 5.504345 1.774271 0.000000 5.482917 3.615700 5.431426 7.316302 7.051625 6.049075 6.066217 6.341196 4.332254 6.018816 4.331318 4.110930 4.584328 6.337610 4.459149 0.994681 7.305895 2.418713 9.294165 3.748543 5.942549 4.285699 6.255379 3.288667 7.367620 5.115529 5.366895 4.726890 5.052577 1.976468 8.053325 3.273980 5.359924 4.069037 3.730249 8.113618 7.457973 0.000000 5.487378 7.324141 7.062149 3.604465 5.425468 4.357324 6.356400 6.064609 6.033720 4.597876 6.314400 4.403930 5.999895 4.353038 4.059593 7.307187 0.994687 9.298441 2.418932 5.950630 3.749567 6.264750 4.280059 7.374727 3.288599 5.375865 5.106826 5.038333 4.712812 8.057664 1.976588 5.369025 3.279827 8.122953 7.464147 4.069307 3.729029 8.008071 0.000000 C12H8F14O4S 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 0 506.16864479999964 AuxInfo=1/0/N:24,25,20,21,30,31,22,23,26,27,28,29,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17,19,1/E:(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)(27,29)(28,30)/CRV:5.3,6.3,28.1,30.1/rA:39SFFFFFFFFFFFFFFOOO1O1CCCCCCCCCCC3C3HHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s1;s1;s2s3s20;s4s5s21;s20;s21;s6s7s22;s8s9s23;s10s11s12s26;s13s14s15s27;s16s18s24;s17s19s25;s20;s21;s24;s24;s25;s25;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1704995 0.1175345 0.0961813 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= 21321 NPrTT= 112302 LenC2= 17354 LenP2D= 52378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.32D-03 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= 314 315 315 316 316 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2555.94626059794 -2554.45289686947 1.493363728470 -2555.68447397415 -1.231577104682 -2556.45736200306 -0.772888028909 -2556.45885697899 -0.001494975930 -2556.61785047923 -0.158993500245 -2556.62182556301 -0.003975083778 -2556.62266778764 -0.000842224627 -2556.62273439115 -0.000066603518 -2556.62274261865 -0.000008227493 -2556.62237453506 0.000368083589 -2556.62237592328 -0.000001388223 -2556.62237502056 0.000000902720 -2556.62237637013 -0.000001349569 -2556.62237645491 -0.000000084781 -2556.62237645663 -0.000000001714 -2556.62237645678 -0.000000000150 -2556.62237645677 0.000000000006 -2556.62237646 18 2.546684363986e+03 -1.451428451028e+04 5.180563752615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357844 IEndB= 357844 NGot= 939524096 MDV= 939294783 LenX= 939294783 LenY= 939182786 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= 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= 939523368 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= 700000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 2.08D+02 3.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 9.40D+01 1.62D+00. 117 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 4.50D-01 6.18D-02. 117 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 8.04D-04 2.37D-03. 114 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 3.45D-07 3.83D-05. 26 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 5.40D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 2.07D-14 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 611 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.735 29.087 173.827 0.072 0.089 148.685 311.518 67.620 285.172 0.335 0.254 272.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7776.700S 2018-04-15T23:12:26.000+02:00 -88.13830 -24.36340 -24.36305 -24.36068 -24.36047 -24.35849 -24.35837 -24.35529 -24.35519 -24.34991 -24.34987 -24.33261 -24.33257 -24.33117 -24.33113 -18.83773 -18.83745 -18.79264 -18.79241 -10.21614 -10.21594 -10.16131 -10.16127 -10.14076 -10.14073 -10.06797 -10.06776 -10.00747 -10.00738 -9.96174 -9.96156 -7.73860 -5.76255 -5.75761 -5.74663 -1.25479 -1.25448 -1.21500 -1.21495 -1.18767 -1.18764 -1.17591 -1.17523 -1.17187 -1.17158 -1.15928 -1.15921 -1.13674 -1.13670 -1.04325 -1.04302 -0.96467 -0.96443 -0.82880 -0.81095 -0.78747 -0.77747 -0.71983 -0.71636 -0.70364 -0.66354 -0.64692 -0.62520 -0.61443 -0.59297 -0.59248 -0.58702 -0.58545 -0.58404 -0.58099 -0.57782 -0.57157 -0.55401 -0.54860 -0.54494 -0.54451 -0.52984 -0.52186 -0.51169 -0.50446 -0.47762 -0.47474 -0.45316 -0.45147 -0.44915 -0.44890 -0.44523 -0.44373 -0.44302 -0.44163 -0.43814 -0.43635 -0.42853 -0.42726 -0.42520 -0.42482 -0.41530 -0.41478 -0.41260 -0.41091 -0.40897 -0.40835 -0.40397 -0.40076 -0.39933 -0.39915 -0.39754 -0.39747 -0.39263 -0.39159 -0.38717 -0.38530 -0.38364 -0.37868 -0.37570 -0.37009 -0.36960 -0.36285 -0.35811 -0.35117 -0.34819 -0.32780 -0.30210 -0.30178 -0.26455 -0.26003 -0.24271 -0.09323 -0.09178 -0.08112 -0.07645 -0.07291 -0.07142 -0.05394 -0.05046 -0.02332 -0.00662 0.00114 0.00259 0.01007 0.01275 0.01755 0.01973 0.03752 0.04028 0.06411 0.06996 0.07169 0.08395 0.09664 0.09872 0.10039 0.10608 0.10934 0.10951 0.12629 0.13309 0.14185 0.14238 0.14711 0.15239 0.15860 0.17184 0.17611 0.20245 0.20420 0.21240 0.22191 0.22222 0.23691 0.24526 0.25099 0.25284 0.25517 0.27032 0.29150 0.29435 0.30053 0.30310 0.30413 0.31267 0.31369 0.33058 0.33217 0.33748 0.34212 0.35690 0.36296 0.36697 0.37973 0.39292 0.40720 0.42087 0.43101 0.43191 0.44861 0.45281 0.46030 0.46493 0.46981 0.47920 0.48166 0.50266 0.51989 0.54446 0.57096 0.57927 0.58958 0.59739 0.61827 0.62977 0.63373 0.64244 0.64665 0.68257 0.69449 0.70250 0.71515 0.71906 0.73355 0.73594 0.74012 0.74651 0.75492 0.75624 0.77003 0.78849 0.78937 0.79567 0.79743 0.80939 0.80950 0.82732 0.83243 0.84789 0.85604 0.86657 0.87196 0.87717 0.88585 0.88758 0.89352 0.91470 0.91762 0.92373 0.93072 0.94651 0.94817 0.96583 0.96877 0.98845 0.99256 1.01929 1.01995 1.02815 1.03417 1.04188 1.05625 1.05880 1.07327 1.09157 1.09405 1.10013 1.10579 1.12181 1.12746 1.13714 1.14394 1.15940 1.16887 1.17820 1.20303 1.22460 1.24014 1.24591 1.26462 1.28778 1.34681 1.35989 1.41484 1.44605 1.59014 1.59386 1.66305 1.67473 1.78491 1.79027 1.83651 1.84578 1.88125 1.91028 1.92243 1.94668 2.01616 2.02097 2.04836 2.05032 2.08672 2.10926 5.10910 5.16935 5.25868 7.41592 22.16394 22.16415 22.30579 22.31639 22.37837 22.38151 22.40954 22.43447 22.54935 22.55468 22.60890 22.61220 41.42927 41.43104 41.50717 41.51110 52.85999 52.86159 52.88198 52.88401 52.91838 52.93242 52.94240 52.95249 52.95727 52.96276 52.97823 52.98116 52.99478 53.00092 191.65785 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 S F F F F F F F F F F F F F F O O O O C C C C C C C C C C C C H H H H H H H H 0.305785 -0.152755 -0.140313 -0.153126 -0.140289 -0.145772 -0.122219 -0.122324 -0.145662 -0.121920 -0.115758 -0.148795 -0.122144 -0.115621 -0.148665 -0.433354 -0.433052 -0.208462 -0.208520 -0.589608 -0.590353 0.356429 0.356978 -0.448406 -0.448037 0.200801 0.199938 0.375904 0.376310 0.211639 0.211410 0.354696 0.355329 0.288781 0.291605 0.288426 0.291795 0.394729 0.394600 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 30 31 S F F F F F F F F F F F F F F O O O O C C C C C C C C C C C C 0.305785 -0.152755 -0.140313 -0.153126 -0.140289 -0.145772 -0.122219 -0.122324 -0.145662 -0.121920 -0.115758 -0.148795 -0.122144 -0.115621 -0.148665 -0.038625 -0.038451 -0.208462 -0.208520 -0.234912 -0.235024 0.356429 0.356978 0.131980 0.132184 0.200801 0.199938 0.375904 0.376310 0.211639 0.211410 0.00000 8.21170387e-04 5.84530326e-03 8.21698474e-01 1.80734536e+02 2.90867467e+01 1.73827298e+02 7.24106122e-02 8.93867113e-02 1.48685031e+02 -7.4804 -6.7784 -0.0005 0.0006 0.0009 5.2420 12.8270 14.0619 25.0858 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 12.6941 14.0223 25.0381 25.5275 28.0761 32.6738 42.2179 55.7284 57.2139 67.8829 68.9673 83.5521 85.4416 113.2126 116.7875 136.3856 148.9269 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