Gaussian 09 GINC-KIMIK2066 CBGUSER 000061389 EM64L-G09RevD.01 3-Jun-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 448.3601999999998 0 1 AuxInfo=1/0/N:27,24,25,23,29,26,19,18,17,16,28,22,21,20,15,14,4,7,12,13,6,10,11,5,8,9,3,2,1/E:(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:39SSSOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;s14;s14;s14;s15;s15;s1s16;s2s17;s3s18;s16;s17;s18s23;s20s21;s19s24;s4s19;s22s28;s23;s24;s25;s26;s27;s29;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3216.inp" -scrdir="/scratch/" chk=000061389.chk nprocshared=4 mem=3GB #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 000061389 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 32 32 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 R41 R42 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 26 27 28 29 5 8 9 20 6 10 11 21 7 12 13 22 28 36 37 38 39 15 16 17 18 19 20 23 21 24 22 25 27 28 26 26 29 25 30 27 31 32 33 34 29 35 1.632 1.4522 1.4513 1.7574 1.6319 1.4522 1.4513 1.7576 1.632 1.4522 1.4514 1.7573 1.3658 0.9697 0.9861 0.9861 0.9861 1.4171 1.4144 1.4143 1.4143 1.4143 1.4025 1.4014 1.4026 1.4013 1.4025 1.4014 1.4013 1.4024 1.394 1.3939 1.3939 1.3963 1.0827 1.3964 1.0828 1.0829 1.084 1.0863 1.3939 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 6 6 6 10 10 11 7 7 7 12 12 13 28 1 2 3 15 15 16 14 14 18 14 14 20 14 14 21 15 15 22 15 15 27 1 1 16 2 2 17 3 3 18 16 16 25 17 17 27 18 18 23 20 20 21 19 19 24 4 4 19 22 22 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 9 20 9 20 20 10 11 21 11 21 21 12 13 22 13 22 22 36 37 38 39 16 17 17 18 19 19 20 23 23 21 24 24 22 25 25 27 28 28 16 26 26 17 26 26 18 29 29 25 30 30 27 31 31 23 32 32 21 33 33 24 34 34 19 29 29 28 35 35 107.2685 108.4016 104.8427 121.1226 107.569 106.5226 107.2812 108.4132 104.8343 121.132 107.5544 106.5088 107.2781 108.3925 104.8466 121.1183 107.5766 106.5162 110.4172 115.4402 115.4426 115.4388 119.9902 119.9809 120.0289 119.9809 119.9862 120.0328 119.3101 119.2269 121.463 119.3 119.2368 121.4632 119.3038 119.2328 121.4634 119.2335 119.3022 121.4643 122.8714 116.5501 120.5784 122.8711 116.5412 120.5877 122.8646 116.5564 120.579 120.7805 123.8424 115.3334 120.7833 123.8455 115.3105 120.7886 123.8504 115.3168 120.1949 119.8961 119.909 120.7793 122.4548 116.7651 121.4279 117.9864 120.5856 120.1966 121.9201 117.883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 9 20 5 5 8 8 9 9 10 11 21 6 6 10 10 11 11 12 13 22 7 7 12 12 13 13 36 36 16 16 17 17 15 15 17 17 15 15 16 16 14 14 19 19 14 14 18 18 14 14 23 23 14 14 20 20 14 14 24 24 14 14 21 21 15 15 25 25 15 15 22 22 15 15 28 28 15 15 27 27 1 1 16 16 2 2 17 17 3 3 18 18 16 16 30 30 17 17 31 31 4 4 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 5 5 5 20 20 20 20 20 20 6 6 6 21 21 21 21 21 21 7 7 7 22 22 22 22 22 22 28 28 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 25 25 25 25 27 27 27 27 29 29 29 29 37 37 37 16 26 16 26 16 26 38 38 38 17 26 17 26 17 26 39 39 39 18 29 18 29 18 29 19 29 18 19 18 19 20 23 20 23 21 24 21 24 22 25 22 25 27 28 27 28 1 26 1 26 25 30 25 30 2 26 2 26 27 31 27 31 3 29 3 29 23 32 23 32 24 34 24 34 4 29 4 29 21 33 21 33 20 33 20 33 28 35 28 35 18 32 18 32 19 34 19 34 22 35 22 35 -52.5682 175.0663 61.5987 69.9548 -109.9976 -176.0894 3.9581 -44.8325 135.215 -52.5314 175.0734 61.6205 70.0103 -109.9964 -176.0298 3.9636 -44.7804 135.2129 -52.5509 175.0887 61.6305 69.9822 -110.0005 -176.0461 3.9712 -44.7938 135.2235 -28.1419 151.8231 0.0126 179.9907 180.0 -0.0219 179.9928 -0.0061 0.0054 -179.9936 -179.987 0.0184 0.0004 -179.9941 179.9964 -0.0185 0.0183 -179.9966 0.0059 -179.9881 179.984 -0.01 -179.9704 -0.0198 0.0286 179.9791 0.0059 177.4867 -179.9931 -2.5122 -179.9989 0.0081 -0.0044 -179.9975 0.0009 177.0309 -179.9936 -2.9636 179.9956 -0.0224 0.0108 179.9929 0.0183 177.4875 -179.997 -2.5277 0.0135 179.6631 -179.9927 -0.3431 179.9694 0.0054 -0.0244 -179.9884 179.982 -0.0291 0.0285 -179.9826 179.984 -0.0049 -0.0225 179.9886 -179.9989 0.2027 0.018 -179.7804 -0.0121 -177.6871 -177.6972 4.6278 -0.0171 -179.6859 -177.2886 3.0426 -179.9746 -0.1682 -0.0094 179.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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= 108516 LenC2= 16880 LenP2D= 51423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.06D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00393 0.00878 0.00924 0.00940 0.01396 0.01603 0.01681 0.01689 0.01740 0.01906 0.01934 0.01990 0.02006 0.02015 0.02033 0.02050 0.02082 0.02092 0.02095 0.02097 0.02102 0.02121 0.02133 0.02152 0.02160 0.02168 0.02179 0.02184 0.02199 0.09810 0.10449 0.10477 0.10970 0.12579 0.13359 0.13408 0.15792 0.15843 0.15870 0.15956 0.15972 0.16000 0.16003 0.16022 0.16026 0.16057 0.16117 0.16435 0.17114 0.19637 0.19780 0.21827 0.22475 0.22725 0.23421 0.23529 0.24382 0.24556 0.24768 0.24950 0.24984 0.25002 0.25007 0.25010 0.25132 0.26429 0.27052 0.27796 0.27894 0.28110 0.29787 0.29797 0.34325 0.35255 0.35288 0.35564 0.35659 0.35730 0.35927 0.37130 0.39705 0.41546 0.41717 0.43328 0.43867 0.44202 0.44352 0.44621 0.44785 0.45081 0.45395 0.45489 0.45595 0.45835 0.46107 0.46375 0.46977 0.47211 0.47964 0.49905 0.50222 0.50230 0.50713 0.51627 0.53721 0.89036 0.94899 0.94977 0.95247 0.95306 RFO step: Lambda=-6.65078277D-08. 1 2 0.00040642 0.00000026 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.50622 3.05155 3.05807 3.56069 3.51101 3.05063 3.06065 3.55442 3.50472 3.05176 3.05817 3.57139 2.62596 1.86904 1.89314 1.89316 1.89324 2.72220 2.74371 2.74013 2.73334 2.72714 2.68389 2.72227 2.68237 2.72665 2.68359 2.72169 2.72055 2.70308 2.63918 2.64126 2.63343 2.61146 2.06360 2.60944 2.06396 2.06477 2.07358 2.07384 2.66565 2.06746 1.92265 1.88569 1.65195 2.09052 1.88818 1.97437 1.92053 1.88020 1.65619 2.09195 1.89366 1.97110 1.92012 1.88688 1.65154 2.08871 1.89436 1.97186 1.97442 1.88415 1.88211 1.88325 2.08830 2.08999 2.10490 2.08519 2.08976 2.10822 2.03794 2.08104 2.16420 2.04371 2.07995 2.15952 2.02514 2.08425 2.17380 2.07452 2.07819 2.13047 2.12370 1.98875 2.17073 2.12475 1.99282 2.16561 2.12137 1.98416 2.17766 2.11186 2.08186 2.08943 2.10396 2.08219 2.09695 2.11571 2.08020 2.08724 2.04347 2.11841 2.12130 2.12815 2.10442 2.05062 2.16820 2.00705 2.10792 2.06919 2.12154 2.09243 1.19288 -1.12023 3.13559 1.24480 -1.89583 -3.06624 0.07632 -0.70782 2.43474 1.11804 -1.19098 3.06805 1.26417 -1.87359 -3.04620 0.09923 -0.68355 2.46187 1.21145 -1.09825 -3.12304 1.25212 -1.88597 -3.06038 0.08471 -0.70097 2.44412 0.00913 -3.13651 -0.00049 3.13542 3.13979 -0.00748 3.13993 0.00045 -0.00034 -3.13982 -3.13669 0.00546 0.00357 -3.13746 3.13941 -0.00264 0.00356 -3.13849 0.00382 -3.13998 3.13965 -0.00414 3.14061 -0.00205 -0.00321 3.13732 0.00290 -3.12936 -3.13642 0.01451 3.14091 -0.00491 -0.00127 3.13610 0.00032 -3.12744 -3.14068 0.01475 3.13822 -0.00728 -0.00289 3.13480 0.00605 -3.12665 -3.13604 0.01445 0.00203 3.14158 -3.13729 0.00226 -3.13786 0.00800 0.00146 -3.13587 3.14156 0.00205 0.00096 -3.13855 3.14037 -0.00331 0.00272 -3.14096 -3.13403 -0.00090 0.01120 -3.13886 -0.00619 3.12647 3.12602 -0.02450 -0.00411 3.13947 3.12353 -0.01607 3.13425 0.00097 -0.01124 3.13867 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00006 -0.00009 0.00000 -0.00003 0.00007 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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-0.00009 -0.00009 -0.00008 0.00006 -0.00009 0.00006 -0.00009 -0.00013 -0.00015 -0.00009 -0.00010 -0.00018 -0.00010 -0.00023 -0.00015 -0.00018 -0.00001 -0.00017 0.00000 0.00003 -0.00014 0.00020 0.00003 0.00004 0.00002 0.00004 0.00001 -0.00002 0.00013 0.00000 0.00015 0.00000 0.00001 0.00002 0.00003 0.00013 0.00016 0.00006 0.00008 0.00008 0.00014 -0.00001 -0.00011 0.00012 0.00018 -0.00012 -0.00012 0.00009 0.00019 -0.00006 -0.00012 -0.00018 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00007 -0.00006 0.00003 0.00002 0.00002 0.00000 0.00003 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00005 0.00010 -0.00005 -0.00004 0.00002 0.00002 -0.00014 0.00010 0.00001 -0.00001 0.00005 -0.00001 -0.00009 0.00019 -0.00011 -0.00004 0.00011 -0.00007 0.00012 0.00003 -0.00005 0.00008 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00006 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00007 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00008 0.00002 0.00005 -0.00007 0.00003 -0.00001 -0.00002 0.00187 0.00188 0.00186 0.00047 0.00045 0.00040 0.00037 0.00039 0.00036 -0.00117 -0.00113 -0.00115 0.00007 0.00022 -0.00007 0.00008 -0.00005 0.00011 -0.00098 -0.00100 -0.00093 0.00038 0.00037 0.00027 0.00026 0.00024 0.00023 0.00042 0.00028 -0.00018 -0.00025 -0.00008 -0.00015 0.00014 0.00023 0.00004 0.00013 -0.00011 -0.00018 -0.00001 -0.00008 -0.00006 -0.00001 0.00001 0.00006 0.00036 0.00024 0.00029 0.00017 0.00002 0.00005 -0.00007 -0.00004 -0.00008 -0.00005 0.00001 0.00005 0.00006 -0.00011 0.00013 -0.00004 0.00030 0.00039 0.00022 0.00032 -0.00015 -0.00014 -0.00021 -0.00020 0.00015 0.00009 0.00021 0.00015 -0.00025 -0.00037 -0.00012 -0.00025 -0.00039 -0.00023 -0.00051 -0.00036 -0.00014 -0.00001 -0.00016 -0.00004 0.00004 -0.00009 0.00020 0.00007 0.00009 0.00006 0.00008 0.00005 -0.00011 -0.00004 -0.00015 -0.00008 -0.00008 0.00004 -0.00018 -0.00006 0.00025 0.00029 0.00011 0.00014 3.50631 3.05169 3.05807 3.56058 3.51113 3.05081 3.06053 3.55430 3.50481 3.05195 3.05811 3.57127 2.62579 1.86901 1.89314 1.89316 1.89323 2.72218 2.74373 2.74016 2.73336 2.72714 2.68386 2.72223 2.68240 2.72662 2.68357 2.72162 2.72050 2.70311 2.63920 2.64128 2.63343 2.61149 2.06360 2.60949 2.06396 2.06478 2.07356 2.07386 2.66568 2.06746 1.92260 1.88578 1.65190 2.09048 1.88820 1.97438 1.92039 1.88030 1.65620 2.09195 1.89371 1.97109 1.92004 1.88707 1.65143 2.08866 1.89447 1.97179 1.97454 1.88418 1.88206 1.88332 2.08828 2.09001 2.10489 2.08519 2.08977 2.10821 2.03796 2.08105 2.16418 2.04370 2.07992 2.15956 2.02512 2.08427 2.17379 2.07451 2.07823 2.13044 2.12371 1.98875 2.17072 2.12481 1.99277 2.16560 2.12132 1.98420 2.17767 2.11187 2.08189 2.08939 2.10397 2.08224 2.09688 2.11570 2.08024 2.08721 2.04349 2.11839 2.12131 2.12816 2.10449 2.05053 2.16822 2.00710 2.10786 2.06922 2.12153 2.09240 1.19474 -1.11835 3.13745 1.24527 -1.89539 -3.06583 0.07669 -0.70743 2.43510 1.11687 -1.19211 3.06690 1.26423 -1.87337 -3.04627 0.09931 -0.68360 2.46198 1.21047 -1.09925 -3.12397 1.25250 -1.88560 -3.06011 0.08497 -0.70073 2.44435 0.00955 -3.13623 -0.00067 3.13518 3.13971 -0.00763 3.14007 0.00067 -0.00030 -3.13969 -3.13680 0.00528 0.00356 -3.13754 3.13935 -0.00265 0.00356 -3.13843 0.00418 -3.13974 3.13994 -0.00397 3.14062 -0.00200 -0.00328 3.13728 0.00281 -3.12940 -3.13641 0.01456 3.14096 -0.00502 -0.00114 3.13606 0.00061 -3.12705 -3.14046 0.01507 3.13807 -0.00742 -0.00310 3.13460 0.00620 -3.12656 -3.13583 0.01460 0.00178 3.14120 -3.13741 0.00201 -3.13825 0.00777 0.00094 -3.13623 3.14143 0.00204 0.00080 -3.13859 3.14041 -0.00339 0.00291 -3.14089 -3.13393 -0.00084 0.01128 -3.13881 -0.00630 3.12643 3.12588 -0.02458 -0.00419 3.13951 3.12336 -0.01613 3.13450 0.00126 -0.01113 3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.002012 0.000406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439997e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 26 27 28 29 5 8 9 20 6 10 11 21 7 12 13 22 28 36 37 38 39 15 16 17 18 19 20 23 21 24 22 25 27 28 26 26 29 25 30 27 31 32 33 34 29 35 1.8554 1.6148 1.6183 1.8842 1.8579 1.6143 1.6196 1.8809 1.8546 1.6149 1.6183 1.8899 1.3896 0.9891 1.0018 1.0018 1.0019 1.4405 1.4519 1.45 1.4464 1.4431 1.4203 1.4406 1.4194 1.4429 1.4201 1.4403 1.4397 1.4304 1.3966 1.3977 1.3936 1.3819 1.092 1.3809 1.0922 1.0926 1.0973 1.0974 1.4106 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 8 8 9 6 6 6 10 10 11 7 7 7 12 12 13 28 1 2 3 15 15 16 14 14 18 14 14 20 14 14 21 15 15 22 15 15 27 1 1 16 2 2 17 3 3 18 16 16 25 17 17 27 18 18 23 20 20 21 19 19 24 4 4 19 22 22 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 9 20 9 20 20 10 11 21 11 21 21 12 13 22 13 22 22 36 37 38 39 16 17 17 18 19 19 20 23 23 21 24 24 22 25 25 27 28 28 16 26 26 17 26 26 18 29 29 25 30 30 27 31 31 23 32 32 21 33 33 24 34 34 19 29 29 28 35 35 110.1595 108.042 94.6498 119.778 108.1845 113.1228 110.0383 107.7274 94.8928 119.8602 108.4986 112.936 110.0149 108.1102 94.6261 119.674 108.5389 112.9795 113.1258 107.954 107.837 107.902 119.6507 119.7476 120.6016 119.4725 119.7347 120.792 116.7655 119.2348 123.9996 117.096 119.1725 123.7314 116.0317 119.4188 124.5495 118.8615 119.0714 122.067 121.6791 113.947 124.3738 121.7391 114.1804 124.0801 121.5454 113.6838 124.7705 121.0008 119.2816 119.7155 120.5483 119.3006 120.1464 121.2215 119.1864 119.5901 117.0824 121.3757 121.5417 121.934 120.5743 117.4917 124.2289 114.9955 120.7752 118.5557 121.5552 119.8873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 9 20 5 5 8 8 9 9 10 11 21 6 6 10 10 11 11 12 13 22 7 7 12 12 13 13 36 36 16 16 17 17 15 15 17 17 15 15 16 16 14 14 19 19 14 14 18 18 14 14 23 23 14 14 20 20 14 14 24 24 14 14 21 21 15 15 25 25 15 15 22 22 15 15 28 28 15 15 27 27 1 1 16 16 2 2 17 17 3 3 18 18 16 16 30 30 17 17 31 31 4 4 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 5 5 5 20 20 20 20 20 20 6 6 6 21 21 21 21 21 21 7 7 7 22 22 22 22 22 22 28 28 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 25 25 25 25 27 27 27 27 29 29 29 37 37 37 16 26 16 26 16 26 38 38 38 17 26 17 26 17 26 39 39 39 18 29 18 29 18 29 19 29 18 19 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-179.8433 -0.3547 179.1336 179.108 -1.4038 -0.2352 179.8786 178.9654 -0.9209 179.5793 0.0558 -0.6437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 448.3601999999998 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1.446419 2.870453 3.819363 0.000000 6.686688 5.560130 4.694650 2.492633 6.895108 5.632853 5.212194 7.763676 7.106497 6.984497 5.534693 5.361768 5.577433 2.493988 1.443143 3.819421 2.875796 2.512360 0.000000 1.884237 4.076764 6.960769 7.430246 2.749495 4.771998 6.927242 2.838497 2.926427 4.366732 5.217875 8.405162 6.849793 2.445900 3.770090 1.420252 2.829730 4.289455 4.939681 0.000000 4.077658 1.880919 7.838765 6.625419 4.777525 2.754259 7.950375 4.355818 5.215095 2.840897 2.921542 9.026216 8.090676 2.447928 3.771658 2.835706 1.419448 4.941169 4.294135 2.383575 0.000000 6.954482 7.822282 1.889898 3.641975 6.912612 7.947055 2.752581 8.396326 6.849155 9.016600 8.055765 2.849645 2.928943 3.757810 2.431404 4.288885 4.931156 1.420097 2.808671 5.706460 6.178594 0.000000 3.241262 6.153834 4.632791 6.534551 3.400159 6.603362 4.634348 4.783461 3.165233 6.772293 6.995733 6.177535 4.399105 2.495247 2.868115 1.440561 3.827369 2.459151 4.311240 2.525962 4.276092 3.781829 0.000000 6.153236 3.234927 6.973939 4.357764 6.599519 3.426111 7.297842 6.761123 6.998223 4.778027 3.134226 7.797317 7.626648 2.494815 2.868121 3.829379 1.442881 4.314538 2.466253 4.272453 2.524155 5.101142 4.989795 0.000000 4.620513 6.976136 3.253436 5.704902 4.612399 7.307986 3.420290 6.164067 4.393492 7.806119 7.619697 4.796948 3.169448 2.862609 2.492584 2.456746 4.312610 1.440257 3.819501 3.776350 5.114099 2.531970 1.381925 5.175185 0.000000 2.763520 2.764979 7.997396 7.627173 3.650275 3.644492 8.002508 2.968192 4.032377 2.979866 4.040261 9.344628 8.022699 2.866211 4.306737 2.491453 2.488336 5.174111 5.176338 1.396594 1.397697 6.542234 3.820256 3.818591 4.948159 0.000000 6.968345 4.613529 6.134214 2.977237 7.289960 4.641107 6.580043 7.790206 7.619407 6.157139 4.361683 6.748173 6.979483 2.852556 2.482132 4.304458 2.452350 3.814785 1.439654 5.102652 3.770615 4.248120 5.164778 1.380859 4.974263 4.940640 0.000000 7.871736 6.952152 4.100122 1.389600 7.976733 6.936357 4.799659 9.053384 8.129206 8.402967 6.809630 4.372178 5.241340 3.793801 2.476853 4.977332 4.306161 2.878647 1.430410 6.216618 5.724193 2.410616 5.157742 3.776960 4.318686 6.570130 2.511032 0.000000 7.991130 7.975575 2.762159 2.361632 7.989600 7.996757 3.642050 9.335443 8.020331 9.327802 7.979389 2.976436 4.032186 4.294339 2.853837 5.172957 5.165475 2.493158 2.469958 6.543245 6.538510 1.393550 4.952220 4.936204 3.824145 7.160535 3.797416 1.410599 0.000000 2.782644 6.747840 5.216849 7.605338 2.897705 7.243325 5.087907 4.394199 2.374657 7.143621 7.713964 6.815276 4.722304 3.482584 3.960080 2.192380 4.708004 3.446764 5.403183 2.778020 4.913995 4.671826 1.092012 5.963600 2.144362 4.172030 6.229484 6.222650 5.923667 0.000000 6.746222 2.774907 8.045512 5.010963 7.243447 2.927849 8.358317 7.129965 7.712062 4.384441 2.334630 8.814344 8.708112 3.482336 3.960237 4.710357 2.194833 5.406649 3.454423 4.910233 2.775043 6.164940 5.963787 1.092202 6.239989 4.170041 2.148144 4.657399 5.905343 6.888705 0.000000 5.202400 8.049235 2.797916 6.305644 5.061760 8.368629 2.922034 6.800632 4.714160 8.825956 8.702487 4.409240 2.379916 3.955176 3.478811 3.444910 5.405165 2.191572 4.699070 4.665197 6.179130 2.786848 2.143535 6.240096 1.092630 5.919252 5.948143 4.956174 4.177878 2.462871 7.312975 0.000000 2.843266 2.851131 9.036188 8.677202 3.826606 3.818668 8.993773 2.422350 4.237903 2.442725 4.257385 10.411905 8.988663 3.963497 5.404022 3.481338 3.480300 6.243651 6.247101 2.179512 2.182245 7.623899 4.704788 4.705563 5.920948 1.097290 5.916149 7.650964 8.257824 4.874297 4.875407 6.840668 0.000000 8.039849 5.169927 6.750409 2.684156 8.350149 5.071882 7.246895 8.802467 8.705852 6.767482 4.645706 7.141718 7.714220 3.949709 3.484061 5.401564 3.432180 4.715535 2.210028 6.165206 4.644652 4.909515 6.240628 2.123723 5.965195 5.901478 1.097430 2.770215 4.174163 7.312494 2.436192 6.892112 6.823054 0.000000 9.027150 9.010059 2.839796 2.561868 8.977630 8.983559 3.813902 10.399969 8.984053 10.390745 8.939963 2.431215 4.237504 5.388393 3.947889 6.239821 6.232098 3.480078 3.459069 7.621878 7.616570 2.175928 5.923016 5.906150 4.707227 8.254587 4.681417 2.173649 1.094054 6.843663 6.823663 4.879780 9.351876 4.876725 0.000000 9.240140 7.073141 5.990686 0.989053 9.414919 6.918502 6.646527 10.218892 9.685207 8.653164 6.563915 5.962724 7.173673 5.021926 4.022508 6.401838 4.977730 4.788513 2.597072 7.439233 6.326908 4.398692 6.876709 3.899491 6.211097 7.452847 2.558904 1.997197 3.228608 7.966055 4.378020 6.924747 8.456893 1.950265 3.542425 0.000000 2.364766 7.069965 8.296847 10.205762 1.001807 8.153699 8.468531 3.089089 3.017141 6.763125 8.062329 9.836039 7.450793 5.579826 6.535244 4.276997 6.218974 6.430409 7.857970 3.658303 5.714819 7.700839 4.163574 7.598166 5.331366 4.519662 8.287003 8.900929 8.836373 3.470103 8.228161 5.630597 4.544306 9.348894 9.794945 10.384526 0.000000 7.026817 2.365562 10.664049 8.176644 8.134325 1.001818 10.493127 6.698768 8.000670 3.054747 3.043574 11.641875 11.256513 5.601649 6.573338 6.221276 4.307711 7.888876 6.492891 5.692995 3.659660 8.890736 7.597380 4.222236 8.309067 4.494969 5.400532 7.755086 8.872173 8.216405 3.542254 9.369978 4.505849 5.688291 9.831925 7.550667 8.964161 0.000000 8.292621 10.631711 2.363393 6.711467 8.451740 10.477702 1.001861 9.833411 7.450967 11.613605 11.212504 3.093029 3.007565 6.531989 5.573539 6.434956 7.859410 4.276277 6.204736 7.703015 8.866615 3.661658 5.338973 8.293074 4.170064 8.838942 7.579394 5.740188 4.517964 5.640746 9.355429 3.477759 9.799949 8.234845 4.542668 7.562716 8.953099 11.430568 0.000000 0.1918836 0.0906189 0.0647444 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= 317 318 319 320 320 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 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= 108516 LenC2= 16567 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.23D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 312 312 316 317 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2558.19594149284 -2558.61279782339 -0.416856330557 -2558.97119461344 -0.358396790049 -2552.46638798742 6.504806626021 -2558.56061297157 -6.094224984151 -2558.82266524128 -0.262052269703 -2559.50695357172 -0.684288330449 -2559.53312940327 -0.026175831551 -2559.54927598241 -0.016146579134 -2559.55121734034 -0.001941357934 -2559.55140696910 -0.000189628754 -2559.55146530565 -0.000058336548 -2559.55147867868 -0.000013373035 -2559.55149103352 -0.000012354835 -2559.55149145277 -0.000000419251 -2559.55148063259 0.000010820177 -2559.55145039088 0.000030241711 -2559.55137473978 0.000075651099 -2559.55138820358 -0.000013463801 -2559.55138382847 0.000004375111 -2559.55138862513 -0.000004796665 -2559.55138877434 -0.000000149205 -2559.55138877745 -0.000000003114 -2559.55138877827 -0.000000000820 -2559.55138877829 -0.000000000020 -2559.55138877824 0.000000000058 -2559.55138877828 -0.000000000044 -2559.55138878 27 2.555863885477e+03 -1.297830320030e+04 4.388978889752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 402653184 MDV= 402424411 LenX= 402424411 LenY= 402312414 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. 6.52095915e-01 2.31613021e+00 -1.37394417e+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 16 16 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.031255468 0.070425634 0.033387646 0.065666073 -0.043834150 -0.031298510 -0.063347376 0.041638260 -0.030092949 0.021764386 0.007707412 0.002724142 0.033324618 -0.033245082 0.072924434 0.010756665 0.047314114 -0.073612258 -0.009841190 -0.044153785 -0.074695875 -0.171154283 -0.003505956 -0.013071650 0.094205347 -0.088289478 -0.107070913 -0.144143529 -0.091962211 0.009948565 0.027665001 0.126527874 0.108078693 0.144322681 0.091933273 0.013644626 -0.028270411 -0.128078466 0.103872950 0.005084845 0.002737664 -0.000216826 -0.003307394 0.000357925 0.000914554 -0.006346209 -0.012515062 -0.000171648 -0.011194972 0.002820118 0.001484845 0.009864976 -0.004975837 -0.000090381 0.003737606 -0.002670969 0.001290337 -0.004483663 0.049336227 0.009226139 0.023535066 -0.040748956 -0.009055741 -0.025104448 0.044138762 -0.006654912 0.041793273 -0.010198191 0.004873100 0.029758641 0.037760288 -0.005581490 -0.030458559 -0.031144682 -0.005599598 -0.002296623 -0.001292926 -0.000254447 -0.033493579 0.005284231 -0.000823627 0.004804386 -0.009067716 -0.001821696 0.009951060 0.003475694 0.002212821 -0.007413255 -0.004179655 -0.002919749 -0.009093462 -0.000757720 0.003033673 0.008458350 0.000324091 0.002935027 -0.008748907 -0.002631675 -0.000062189 0.002240650 0.006298441 0.001296144 0.006092564 -0.000383105 0.000233340 -0.011002210 0.015638595 -0.004059543 -0.004421922 0.000075103 0.005170491 -0.003754912 -0.002546718 -0.005034210 0.003595245 0.002388636 -0.005063315 0.171154283 0.044692506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2559.78863035554 -2559.78863745440 -0.000007098857 -2559.78863373718 0.000003717217 -2559.78863766486 -0.000003927683 -2559.78863779940 -0.000000134534 -2559.78863780575 -0.000000006349 -2559.78863781119 -0.000000005446 -2559.78863781162 -0.000000000430 -2559.78863781158 0.000000000044 -2559.78863781151 0.000000000071 -2559.78863781159 -0.000000000085 -2559.78863781 11 2.550658063653e+03 -1.267981477721e+04 4.244735239061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 402653184 MDV= 402424411 LenX= 402424411 LenY= 402312414 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. (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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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22731 0.97851 1.00422 1.15486 0.57590 1.79667 1.79794 1.79505 0.20795 0.20913 0.21000 0.70755 0.70967 0.66388 0.29242 0.49346 0.45992 0.74107 1.22731 0.97850 1.00425 1.15482 0.57513 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0.96579 1.04560 0.49009 0.35719 0.39208 1.17430 0.81364 0.74616 0.52937 0.91386 0.90611 0.79151 -0.07111 -0.05379 0.22096 1.17429 0.81365 0.74521 0.52647 0.91334 0.91165 0.79173 -0.09232 -0.05222 0.21289 1.17435 0.81372 0.75668 0.45433 0.91922 0.92258 0.76482 -0.20109 -0.49832 0.18414 1.17434 0.81372 0.75644 0.45466 0.90364 0.93734 0.76712 -0.47632 -0.21860 0.18638 1.17429 0.81376 0.75156 0.45247 0.89473 0.93442 0.79625 -0.49022 -0.20431 0.19147 1.17426 0.81382 0.74738 0.44978 0.90834 0.91911 0.80779 -0.06236 -0.43971 0.22525 1.17438 0.81368 0.73430 0.71046 0.93763 0.77776 0.86553 0.12166 0.02399 0.25843 1.17437 0.81369 0.73328 0.70975 0.84400 0.86902 0.87158 -0.05719 0.19778 0.26059 1.17441 0.81367 0.73896 0.69209 0.84323 0.88046 0.84569 -0.05288 0.18273 0.25438 1.17433 0.81391 0.75080 0.59293 0.91395 0.95995 0.75321 0.14567 0.15295 0.22296 1.17434 0.81391 0.75141 0.59622 0.95765 0.91877 0.74626 0.22629 0.10876 0.20832 1.17437 0.81388 0.75439 0.59641 0.96424 0.92032 0.72988 0.22097 0.07845 0.21663 1.17433 0.81388 0.75063 0.61714 0.99145 0.90321 0.73619 0.18976 -0.00282 0.18509 1.17435 0.81396 0.74862 0.57240 0.92911 0.93266 0.75952 0.15665 0.10265 0.25088 1.17442 0.81381 0.77009 0.35822 0.94995 0.78383 0.80037 0.06237 0.05665 0.19991 1.17429 0.81397 0.74839 0.60447 0.97167 0.90310 0.76967 0.17520 0.10002 0.20794 0.50730 0.20036 0.50690 0.19826 0.50741 0.20089 0.49256 0.16082 0.51641 0.28199 0.49829 0.17612 0.48039 0.14121 0.47178 0.13919 0.47196 0.13968 0.47180 0.13924 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 S S O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H 0.974469 0.975620 0.972088 -0.378151 -0.556338 -0.559425 -0.557035 -0.483036 -0.483576 -0.480919 -0.488354 -0.487543 -0.484673 0.028976 0.055290 0.709573 0.701278 0.685560 0.456344 -0.417813 -0.416858 -0.372752 -0.480675 -0.501942 -0.469534 -0.358856 -0.440780 0.030360 -0.468723 0.292334 0.294844 0.291701 0.346625 0.201597 0.325592 0.378400 0.389027 0.388353 0.388952 0.00000 7.22485201e-01 1.62952924e+00 -5.42777058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8364 4.1418 -1.3796 4.7361 -231.8808 -171.8928 -195.5550 -5.7936 -4.2641 -11.4299 -32.1046 27.8834 4.2212 -5.7936 -4.2641 -11.4299 58.7682 114.7724 10.9388 46.2119 19.4058 -108.4854 11.2294 8.4904 18.1053 100.6057 -14600.2231 -5330.6737 -635.0198 -469.2963 -107.8786 120.7421 -331.0333 16.2097 39.4994 -3116.4273 -2175.6047 -1055.0245 -56.0032 -85.4497 -2.3938 0 -2559.7886378 6.598E-9 2.659E-5 -23.8689796,20.7306051,3.1383745,-4.3073933,-3.1702454,-8.4978391 C01 [X(C16H10O10S3)] 0.7224852 1.6295292 -0.5427771 @ 0.000075682 -0.000024418 0.000006481 0.000068744 0.000107637 0.000044808 -0.000067234 -0.000104191 0.000000028 -0.000011157 -0.000038908 -0.000033365 -0.000052352 0.000027011 -0.000014429 0.000017661 0.000014935 0.000015034 -0.000009940 -0.000006403 0.000038062 -0.000045134 0.000014037 -0.000005154 -0.000032518 0.000011867 0.000025047 -0.000050185 -0.000017105 0.000006893 -0.000013317 -0.000068927 -0.000052695 0.000057733 0.000022455 0.000007457 0.000000700 0.000043218 -0.000034357 0.000019075 0.000003900 0.000012601 -0.000017664 -0.000002025 0.000000515 0.000003940 -0.000004214 -0.000011401 0.000010893 0.000010384 -0.000008248 0.000003373 -0.000017656 0.000003114 -0.000016154 -0.000006524 -0.000012759 -0.000016056 -0.000006169 0.000008738 -0.000032142 0.000000746 0.000007570 0.000007631 -0.000001552 -0.000009179 -0.000015341 0.000004063 -0.000002833 0.000005239 0.000001271 -0.000002275 0.000009852 0.000011325 0.000003355 0.000022793 0.000012276 -0.000011433 0.000017524 -0.000004782 0.000000746 0.000042285 0.000046533 0.000019200 -0.000019425 -0.000012438 -0.000004554 -0.000004678 -0.000002371 0.000003490 0.000004501 0.000002894 0.000005458 -0.000000653 -0.000006061 -0.000003044 -0.000005232 0.000004648 0.000001943 0.000003577 0.000004898 -0.000000021 0.000006102 -0.000005904 0.000002300 0.000008621 -0.000001104 0.000016385 0.000028560 -0.000010173 -0.000009233 -0.000010812 -0.000007864 -0.000004304 0.000005506 0.000004696 -0.000009943 448.3601999999998 AuxInfo=1/0/N:27,24,25,23,29,26,19,18,17,16,28,22,21,20,15,14,4,7,12,13,6,10,11,5,8,9,3,2,1/E:(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:39SSSOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;s14;s14;s14;s15;s15;s1s16;s2s17;s3s18;s16;s17;s18s23;s20s21;s19s24;s4s19;s22s28;s23;s24;s25;s26;s27;s29;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000061389 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H10O10S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.3601999999998 0 1 AuxInfo=1/0/N:27,24,25,23,29,26,19,18,17,16,28,22,21,20,15,14,4,7,12,13,6,10,11,5,8,9,3,2,1/E:(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:39SSSOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;s14;s14;s14;s15;s15;s1s16;s2s17;s3s18;s16;s17;s18s23;s20s21;s19s24;s4s19;s22s28;s23;s24;s25;s26;s27;s29;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14422.inp" -scrdir="/scratch/" chk=000061389-Freq.chk nprocshared=4 mem=3GB #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 000061389 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 32 32 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000108 0.000036 0.027670 0.006618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.585755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3324.6328553840 334 772 334 117 117 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 0 448.3601999999998 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6.973938 4.357764 6.599519 3.426111 7.297842 6.761124 6.998223 4.778027 3.134227 7.797317 7.626648 2.494815 2.868121 3.829380 1.442881 4.314538 2.466253 4.272452 2.524155 5.101142 4.989795 0.000000 4.620513 6.976136 3.253436 5.704902 4.612398 7.307986 3.420290 6.164067 4.393492 7.806119 7.619697 4.796948 3.169448 2.862608 2.492584 2.456746 4.312609 1.440257 3.819501 3.776349 5.114099 2.531970 1.381925 5.175185 0.000000 2.763520 2.764978 7.997397 7.627174 3.650276 3.644492 8.002509 2.968192 4.032377 2.979865 4.040260 9.344628 8.022700 2.866211 4.306737 2.491454 2.488336 5.174111 5.176339 1.396595 1.397697 6.542235 3.820256 3.818592 4.948159 0.000000 6.968344 4.613528 6.134213 2.977238 7.289960 4.641107 6.580043 7.790206 7.619407 6.157139 4.361683 6.748173 6.979483 2.852556 2.482132 4.304457 2.452350 3.814785 1.439654 5.102651 3.770615 4.248121 5.164778 1.380858 4.974263 4.940640 0.000000 7.871735 6.952151 4.100121 1.389601 7.976732 6.936357 4.799659 9.053384 8.129206 8.402967 6.809630 4.372178 5.241340 3.793801 2.476853 4.977331 4.306160 2.878647 1.430409 6.216617 5.724193 2.410616 5.157741 3.776960 4.318686 6.570130 2.511031 0.000000 7.991130 7.975575 2.762159 2.361631 7.989600 7.996757 3.642051 9.335443 8.020331 9.327802 7.979389 2.976436 4.032187 4.294339 2.853838 5.172957 5.165475 2.493159 2.469958 6.543245 6.538511 1.393551 4.952221 4.936204 3.824145 7.160536 3.797416 1.410598 0.000000 2.782644 6.747840 5.216848 7.605338 2.897705 7.243325 5.087907 4.394200 2.374657 7.143621 7.713964 6.815275 4.722303 3.482584 3.960079 2.192379 4.708004 3.446763 5.403182 2.778020 4.913995 4.671825 1.092011 5.963599 2.144361 4.172030 6.229483 6.222649 5.923667 0.000000 6.746222 2.774907 8.045512 5.010964 7.243447 2.927849 8.358317 7.129965 7.712062 4.384441 2.334631 8.814343 8.708113 3.482336 3.960237 4.710358 2.194833 5.406649 3.454423 4.910233 2.775043 6.164941 5.963788 1.092203 6.239989 4.170041 2.148144 4.657399 5.905343 6.888705 0.000000 5.202400 8.049235 2.797916 6.305644 5.061760 8.368629 2.922034 6.800633 4.714160 8.825956 8.702487 4.409240 2.379916 3.955176 3.478811 3.444910 5.405165 2.191572 4.699070 4.665197 6.179131 2.786847 2.143535 6.240096 1.092630 5.919253 5.948142 4.956173 4.177878 2.462871 7.312975 0.000000 2.843266 2.851130 9.036188 8.677202 3.826607 3.818668 8.993773 2.422351 4.237903 2.442725 4.257384 10.411904 8.988663 3.963497 5.404021 3.481338 3.480300 6.243650 6.247100 2.179512 2.182245 7.623899 4.704788 4.705563 5.920948 1.097289 5.916148 7.650963 8.257824 4.874297 4.875407 6.840668 0.000000 8.039848 5.169927 6.750409 2.684157 8.350149 5.071881 7.246896 8.802467 8.705852 6.767482 4.645706 7.141719 7.714220 3.949709 3.484062 5.401564 3.432180 4.715536 2.210029 6.165206 4.644652 4.909516 6.240628 2.123722 5.965195 5.901478 1.097431 2.770216 4.174163 7.312494 2.436192 6.892113 6.823053 0.000000 9.027150 9.010058 2.839795 2.561867 8.977629 8.983559 3.813902 10.399969 8.984053 10.390744 8.939962 2.431215 4.237504 5.388392 3.947889 6.239820 6.232097 3.480078 3.459068 7.621876 7.616570 2.175927 5.923016 5.906149 4.707227 8.254587 4.681416 2.173649 1.094053 6.843662 6.823663 4.879779 9.351875 4.876725 0.000000 9.240140 7.073140 5.990685 0.989053 9.414919 6.918502 6.646527 10.218892 9.685206 8.653164 6.563915 5.962724 7.173673 5.021926 4.022508 6.401838 4.977730 4.788513 2.597072 7.439232 6.326908 4.398693 6.876709 3.899490 6.211097 7.452846 2.558904 1.997198 3.228608 7.966054 4.378020 6.924746 8.456892 1.950266 3.542425 0.000000 2.364767 7.069965 8.296847 10.205762 1.001807 8.153699 8.468532 3.089088 3.017141 6.763124 8.062328 9.836039 7.450793 5.579826 6.535243 4.276997 6.218973 6.430409 7.857970 3.658303 5.714819 7.700839 4.163574 7.598165 5.331366 4.519662 8.287003 8.900929 8.836373 3.470104 8.228161 5.630597 4.544305 9.348894 9.794945 10.384525 0.000000 7.026817 2.365562 10.664048 8.176644 8.134326 1.001818 10.493127 6.698769 8.000671 3.054748 3.043573 11.641874 11.256513 5.601649 6.573338 6.221277 4.307711 7.888875 6.492891 5.692995 3.659660 8.890736 7.597380 4.222236 8.309067 4.494969 5.400532 7.755085 8.872173 8.216405 3.542253 9.369978 4.505849 5.688290 9.831924 7.550667 8.964161 0.000000 8.292620 10.631710 2.363393 6.711466 8.451739 10.477701 1.001860 9.833411 7.450966 11.613604 11.212504 3.093029 3.007565 6.531988 5.573539 6.434955 7.859409 4.276277 6.204736 7.703014 8.866615 3.661657 5.338973 8.293073 4.170064 8.838942 7.579393 5.740188 4.517963 5.640745 9.355428 3.477759 9.799948 8.234845 4.542667 7.562715 8.953099 11.430568 0.000000 C16H10O10S3 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 0 448.3601999999998 AuxInfo=1/0/N:27,24,25,23,29,26,19,18,17,16,28,22,21,20,15,14,4,7,12,13,6,10,11,5,8,9,3,2,1/E:(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,25.1,26.1/rA:39SSSOOOOO1O1O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;s14;s14;s14;s15;s15;s1s16;s2s17;s3s18;s16;s17;s18s23;s20s21;s19s24;s4s19;s22s28;s23;s24;s25;s26;s27;s29;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1918836 0.0906189 0.0647444 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= 108516 LenC2= 16567 LenP2D= 49965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.23D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 312 313 317 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2558.27901190668 -2558.63117655623 -0.352164649547 -2557.11038894201 1.520787614221 -2557.89269535398 -0.782306411965 -2559.65087904222 -1.758183688245 -2559.62115916260 0.029719879615 -2559.54033265910 0.080826503505 -2559.78500114972 -0.244668490618 -2559.78658290459 -0.001581754876 -2559.78811746315 -0.001534558553 -2559.78839811739 -0.000280654244 -2559.78842542549 -0.000027308102 -2559.78842988635 -0.000004460856 -2559.78843353021 -0.000003643863 -2559.78843737833 -0.000003848121 -2559.78843380575 0.000003572586 -2559.78844055941 -0.000006753660 -2559.78844975236 -0.000009192951 -2559.78845120878 -0.000001456417 -2559.78845208844 -0.000000879666 -2559.78855643955 -0.000104351103 -2559.78857765846 -0.000021218917 -2559.78857686219 0.000000796276 -2559.78857770001 -0.000000837828 -2559.78857770363 -0.000000003612 -2559.78857770380 -0.000000000174 -2559.78857770423 -0.000000000429 -2559.78857770426 -0.000000000035 -2559.78857770417 0.000000000095 -2559.78857770430 -0.000000000136 -2559.78857770 30 2.550658454513e+03 -1.267981565498e+04 4.244735767379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357844 IEndB= 357844 NGot= 402653184 MDV= 402423871 LenX= 402423871 LenY= 402311874 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= 402652456 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= 670000000 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= 2.54D-14 1.00D-09 XBig12= 2.39D+03 3.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.03D+03 5.78D+00. 117 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 4.58D+00 1.69D-01. 117 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.27D-02 8.16D-03. 114 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 5.55D-06 1.36D-04. 38 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 6.88D-10 2.01D-06. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.09D-13 6.18D-08. 1 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 5.91D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 624 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.235 -22.654 356.755 -2.381 2.951 156.748 1187.053 -173.948 889.315 -9.360 29.937 404.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9233.400S Sun Jun 4 06:17:05 2017 -88.34683 -88.34532 -88.34410 -18.84948 -18.82656 -18.82587 -18.82398 -18.80968 -18.80864 -18.80816 -18.80746 -18.80660 -18.80595 -10.03275 -10.00461 -10.00414 -10.00300 -9.99386 -9.99031 -9.98631 -9.98290 -9.98221 -9.98150 -9.98040 -9.97143 -9.96800 -9.96154 -9.95487 -9.95045 -7.93710 -7.93561 -7.93436 -5.95667 -5.95578 -5.95516 -5.95435 -5.95429 -5.95391 -5.95307 -5.95274 -5.95154 -1.03173 -1.02900 -1.02786 -1.02641 -0.94251 -0.94198 -0.94013 -0.92549 -0.92404 -0.92262 -0.87938 -0.84918 -0.81784 -0.80123 -0.77346 -0.74249 -0.74051 -0.72814 -0.69157 -0.68446 -0.66077 -0.64207 -0.62514 -0.61331 -0.59764 -0.55978 -0.55237 -0.53464 -0.53114 -0.51898 -0.50381 -0.50205 -0.49919 -0.49790 -0.48071 -0.47428 -0.45999 -0.45125 -0.44885 -0.43988 -0.43651 -0.43575 -0.43221 -0.42735 -0.42313 -0.40881 -0.40821 -0.39634 -0.39328 -0.38964 -0.38836 -0.37742 -0.37255 -0.35811 -0.35661 -0.35475 -0.33034 -0.31011 -0.30913 -0.30715 -0.30249 -0.29923 -0.29733 -0.29447 -0.29185 -0.28781 -0.28572 -0.28473 -0.28053 -0.27862 -0.27682 -0.27275 -0.27036 -0.26892 -0.26721 -0.23499 -0.15976 -0.14570 -0.14029 -0.13901 -0.11848 -0.10326 -0.09202 -0.08308 -0.07780 -0.06262 -0.04422 -0.03625 -0.03208 -0.02153 -0.01823 -0.01107 -0.00842 -0.00625 0.01773 0.02970 0.03090 0.03317 0.04463 0.06971 0.08816 0.09848 0.11882 0.12331 0.12473 0.13290 0.14914 0.15051 0.16771 0.17429 0.17548 0.18149 0.18720 0.19073 0.19921 0.21002 0.21429 0.22708 0.23519 0.23666 0.24749 0.27008 0.27090 0.27242 0.27488 0.27923 0.28416 0.29175 0.30045 0.30480 0.30988 0.31171 0.31422 0.31788 0.32018 0.32486 0.33252 0.34197 0.34688 0.34927 0.35421 0.36311 0.36717 0.37282 0.37765 0.38452 0.39363 0.39652 0.40551 0.41183 0.41617 0.42862 0.44180 0.45469 0.46112 0.47594 0.47934 0.48384 0.48585 0.49411 0.49880 0.50450 0.50830 0.52598 0.53479 0.53634 0.53946 0.54883 0.55463 0.56343 0.57459 0.57674 0.58551 0.59358 0.59951 0.60308 0.60480 0.60999 0.61594 0.63077 0.63364 0.63480 0.64026 0.64981 0.67477 0.67705 0.68455 0.69222 0.71274 0.71826 0.72342 0.72892 0.73268 0.73986 0.74749 0.75821 0.75863 0.76033 0.76675 0.77319 0.77552 0.78032 0.78294 0.79810 0.80080 0.81137 0.81966 0.82429 0.85151 0.85997 0.87054 0.87113 0.87770 0.88800 0.90386 0.91125 0.92881 0.95070 0.96092 0.97686 0.98297 1.00641 1.01886 1.04491 1.05326 1.06695 1.06986 1.09180 1.09328 1.12079 1.12891 1.15400 1.15843 1.17174 1.21055 1.23066 1.23420 1.24024 1.27910 1.29095 1.30241 1.32696 1.33864 1.40127 1.41218 1.42985 1.43596 1.46433 1.58312 1.58495 1.59523 1.68466 4.98302 4.99255 5.00284 5.03111 5.03482 5.04221 5.06903 5.08554 5.11075 7.28609 7.35226 7.39158 22.18377 22.42566 22.46339 22.48196 22.53880 22.55893 22.56917 22.60653 22.65731 22.66896 22.67983 22.71819 22.72857 22.74236 22.74854 22.78211 41.33262 41.33363 41.33562 41.38690 41.39119 41.39896 41.42685 41.43376 41.44324 41.46646 191.51507 191.59292 191.64227 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 S S O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H 0.974522 0.975652 0.972074 -0.378168 -0.556345 -0.559434 -0.557023 -0.483036 -0.483584 -0.480935 -0.488352 -0.487550 -0.484663 0.028986 0.055202 0.709825 0.701200 0.685304 0.456363 -0.417891 -0.416842 -0.372661 -0.480732 -0.501974 -0.469471 -0.358866 -0.440715 0.030447 -0.468709 0.292315 0.294852 0.291688 0.346617 0.201578 0.325600 0.378399 0.389024 0.388354 0.388950 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 S S S O O O O O O O O O O C C C C C C C C C C C C C C C C 0.974522 0.975652 0.972074 0.000230 -0.167322 -0.171080 -0.168073 -0.483036 -0.483584 -0.480935 -0.488352 -0.487550 -0.484663 0.028986 0.055202 0.709825 0.701200 0.685304 0.456363 -0.417891 -0.416842 -0.372661 -0.188417 -0.207123 -0.177783 -0.012249 -0.239137 0.030447 -0.143109 0.00000 6.72091706e-01 -1.66681673e+00 4.91948757e-01 4.82234683e+02 -2.26541081e+01 3.56754874e+02 -2.38111387e+00 2.95062801e+00 1.56747891e+02 -6.0171 0.0015 0.0018 0.0025 3.3516 5.5939 26.0474 35.0993 38.0062 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 26.0073 35.0977 37.9959 38.5041 49.8548 67.0639 85.2905 97.4264 106.2768 118.3331 139.0921 147.8938 172.6135 176.3198 179.6183 191.9675 198.1158 205.8544 214.1541 222.4223 233.9112 240.2010 248.2087 266.8166 272.0574 280.8041 297.7427 310.3196 315.1424 324.2152 328.1876 331.4511 332.3040 341.2439 400.6260 403.7895 406.1494 413.6395 423.8322 455.0355 505.4088 509.4623 518.7548 532.2591 535.3271 552.2545 564.2881 567.2328 575.8226 627.7112 629.9628 635.7959 650.5040 682.2693 730.5798 739.8927 762.2045 788.9799 799.1467 830.4812 833.1441 840.4365 856.8099 884.7891 903.7658 929.8366 940.0160 960.1492 964.5877 966.1912 969.1472 979.1066 986.8610 1002.6316 1045.0998 1045.3383 1048.6240 1091.7240 1120.7848 1131.0708 1183.6602 1193.3169 1198.0482 1225.3782 1234.3444 1310.0952 1331.8826 1372.0740 1380.0737 1392.0236 1399.4974 1410.4243 1436.2217 1464.5587 1485.5158 1506.3555 1536.0969 1583.5536 1597.2581 1615.0202 1626.7270 3112.5216 3127.3367 3167.2534 3169.1821 3178.1377 3187.2298 3476.4817 3478.5555 3478.8333 3587.0195 10.2285 10.4516 10.4175 9.9712 7.6920 5.5937 9.7939 7.8030 9.7852 6.9199 9.9699 6.3865 3.0835 2.7534 2.5715 4.1482 5.2306 5.2629 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