Gaussian 09 GINC-KIMIK2025 CBGUSER 000074398 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.2085999999997 0 1 AuxInfo=1/0/N:26,28,27,29,24,25,18,20,19,21,10,11,14,16,15,17,12,13,22,23,8,9,4,6,5,7,2,3,1/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)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:51OOOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3;s4s12;s5s13;s6s12;s7s13;s10s14;s11s15;s10s16;s11s17;s1s8s10;s1s9s11;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17270.inp" -scrdir="/scratch/" chk=000074398.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074398 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 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 20 21 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 23 12 24 13 25 14 26 15 27 16 28 17 29 22 23 18 20 22 19 21 23 14 16 15 17 18 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3593 1.3697 1.3635 1.4256 1.3634 1.4257 1.3623 1.4263 1.3624 1.4262 1.3625 1.4261 1.3625 1.4262 1.2207 1.2375 1.3948 1.3949 1.4834 1.3947 1.3949 1.4545 1.3948 1.3947 1.3948 1.3949 1.3949 1.3949 1.3949 1.3948 1.084 1.0841 1.0848 1.0847 1.0946 1.0946 1.0934 1.0947 1.0946 1.0933 1.0951 1.0954 1.0956 1.0955 1.0954 1.095 1.0951 1.0953 1.0953 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 22 12 13 14 15 16 17 18 18 20 19 19 21 2 2 14 3 3 15 4 4 12 5 5 13 6 6 12 7 7 13 10 10 14 11 11 15 10 10 16 11 11 17 1 1 8 1 1 9 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 7 7 7 49 49 50 1 2 3 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 23 24 25 26 27 28 29 20 22 22 21 23 23 14 16 16 15 17 17 12 18 18 13 19 19 12 20 20 13 21 21 14 30 30 15 31 31 16 32 32 17 33 33 8 10 10 9 11 11 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 119.0403 116.9864 116.9792 117.0322 117.0291 117.026 117.0206 119.9977 119.9981 120.0041 119.9985 119.9987 120.0026 119.9911 120.0094 119.9994 119.995 120.0123 119.9927 120.584 119.4132 120.0028 120.5796 119.4155 120.0049 120.5706 119.4288 120.0006 120.5594 119.4379 120.0027 120.0008 117.76 122.2287 120.0007 117.7604 122.2292 119.9986 116.9094 123.0912 120.0006 116.9428 123.0559 127.8811 109.4086 122.695 125.3593 110.7734 123.8594 110.6179 110.6225 108.2513 110.0457 108.6217 108.6154 110.6162 110.6218 108.2542 110.0432 108.6162 108.6233 107.0497 111.6575 111.7025 106.7631 106.7504 112.5099 111.6973 111.6669 107.0547 112.5065 106.7445 106.7632 107.0762 111.6489 111.6616 106.8064 106.7922 112.459 107.0719 111.6452 111.6565 106.8004 106.8025 112.4678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 28 28 16 16 16 29 29 17 17 17 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 12 12 5 5 13 13 6 6 12 12 7 7 13 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 23 23 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 16 16 28 28 28 17 17 29 29 29 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 10 9 11 14 16 34 35 36 15 17 37 38 39 12 18 40 41 42 13 19 43 44 45 12 20 46 47 48 13 21 49 50 51 14 30 14 30 16 32 16 32 1 8 1 8 15 31 15 31 17 33 17 33 1 9 1 9 4 18 4 18 6 20 6 20 5 19 5 19 7 21 7 21 10 30 10 30 11 31 11 31 10 32 10 32 11 33 11 33 0.0023 -178.5899 0.0031 -179.0013 89.9958 -89.8938 -61.0767 61.124 -179.9789 -90.003 90.1043 -61.0958 61.0999 -179.9921 -179.9998 0.0193 -179.6883 63.801 -63.1684 179.996 0.0131 -63.1792 63.789 -179.6921 179.9956 -0.035 -179.9031 63.5229 -63.3392 -179.9949 -0.0108 -179.9213 63.5164 -63.3504 0.0028 -178.8465 -179.8781 1.2725 -0.0044 -179.694 179.8766 0.1869 28.6814 -149.9982 -151.1995 30.1208 0.0055 -178.8836 -179.8784 1.2324 -0.0108 -179.6964 179.8731 0.1875 29.0219 -150.0003 -150.862 30.1158 0.1197 -179.8995 -179.9907 -0.0099 -0.1329 179.8979 179.9775 0.0083 0.1162 -179.901 -179.9911 -0.0083 -0.1203 179.8957 179.987 0.003 179.9854 -1.2183 0.0043 178.8006 179.987 -1.175 0.004 178.842 -179.9707 -0.3011 -0.0012 179.6685 -179.9776 -0.3121 0.0066 179.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18373 LenP2D= 55025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.40D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00610 0.00800 0.00943 0.01188 0.01341 0.01346 0.01353 0.01362 0.01482 0.01824 0.01860 0.01951 0.02142 0.02147 0.02155 0.02157 0.02159 0.02160 0.02162 0.02164 0.02169 0.02171 0.02176 0.02179 0.02182 0.02190 0.02195 0.02235 0.02242 0.02278 0.02374 0.02638 0.02825 0.05505 0.07257 0.09835 0.10031 0.10065 0.10071 0.10177 0.10214 0.10720 0.10724 0.10726 0.10729 0.10848 0.10855 0.14326 0.15683 0.15819 0.15931 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16010 0.16022 0.16027 0.16048 0.16051 0.16062 0.16097 0.16228 0.21747 0.22553 0.23148 0.23486 0.23518 0.23843 0.24721 0.24862 0.24938 0.24954 0.24983 0.24993 0.24998 0.25000 0.25003 0.25005 0.25029 0.25117 0.25467 0.25750 0.27085 0.29467 0.31084 0.33800 0.34066 0.34124 0.34179 0.34190 0.34196 0.34197 0.34202 0.34204 0.34207 0.34230 0.34232 0.34236 0.34245 0.34270 0.34287 0.34410 0.34425 0.34961 0.35421 0.35514 0.35578 0.35958 0.37505 0.38526 0.39055 0.39842 0.41504 0.41551 0.41674 0.41873 0.41961 0.42563 0.42925 0.44289 0.45311 0.45919 0.46277 0.46479 0.46484 0.46513 0.47063 0.49528 0.50265 0.51860 0.52465 0.52492 0.53147 0.53663 0.55133 0.59426 0.63798 0.86779 0.94305 RFO step: Lambda=-5.27635606D-08. 1 2 3 0.00114271 0.00000158 0.00000000 0.00000147 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.72645 2.72664 2.62614 2.79704 2.62564 2.79625 2.64123 2.76923 2.64097 2.76980 2.65340 2.77315 2.65384 2.77325 2.35433 2.35448 2.67594 2.67537 2.79751 2.67569 2.67533 2.79748 2.70604 2.70396 2.70681 2.70418 2.66657 2.66638 2.66166 2.66131 2.06201 2.06193 2.06586 2.06548 2.09037 2.08039 2.07892 2.08017 2.09065 2.07893 2.07786 2.09273 2.09278 2.09340 2.09203 2.07779 2.07815 2.09083 2.09121 2.07821 2.09140 2.09060 2.11265 2.08104 2.08451 2.04332 2.04309 2.04732 2.04779 2.10569 2.12952 2.04797 2.10508 2.13051 2.04752 2.03518 2.17360 2.07193 2.03346 2.17560 2.07108 2.00876 2.16853 2.10586 2.00936 2.16793 2.10586 2.02111 2.15864 2.10326 2.02159 2.15771 2.10362 2.08705 2.07344 2.12247 2.08765 2.07355 2.12198 2.09228 2.06010 2.13076 2.09262 2.06001 2.13031 2.12922 1.94341 2.20882 2.12898 1.94354 2.20887 1.92065 1.93886 1.82078 1.92270 1.91879 1.93986 1.93982 1.92096 1.82027 1.92244 1.93988 1.91826 1.83041 1.94472 1.94340 1.91608 1.91556 1.91217 1.94525 1.94272 1.83054 1.91184 1.91505 1.91698 1.83271 1.93833 1.94257 1.91691 1.91743 1.91446 1.83241 1.94333 1.93818 1.91655 1.91734 1.91457 0.55988 -2.64106 0.56113 -2.64092 2.34408 -0.87432 -0.98123 1.15284 -3.03884 -2.36761 0.85910 -1.13837 0.99623 3.05308 3.14088 -0.01019 -3.13589 1.07537 -1.06527 -3.09045 0.05908 -1.10369 1.03641 3.10845 -3.10640 0.01491 3.12299 1.05203 -1.08641 3.07227 -0.04487 -3.10213 1.10811 -1.03090 -0.01387 -3.13343 3.12579 0.00623 0.00030 -3.13209 -3.13946 0.01135 0.12574 -3.07852 -3.01772 0.06121 0.01023 -3.13506 3.13841 -0.00687 -0.00033 3.11818 -3.12913 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0.00010 0.00041 0.00003 0.00008 0.00014 0.00012 -0.00004 0.00007 -0.00006 0.00010 0.00005 0.00007 0.00001 0.00006 -0.00004 -0.00012 0.00001 0.00003 0.00004 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00023 0.00009 -0.00025 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00012 0.00012 0.00001 0.00007 -0.00012 0.00006 0.00002 -0.00001 -0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00006 0.00004 -0.00004 -0.00012 0.00016 0.00011 -0.00003 -0.00009 -0.00006 0.00003 0.00004 -0.00005 0.00005 -0.00003 0.00004 -0.00003 0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00004 0.00007 -0.00005 -0.00004 -0.00005 0.00009 0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00008 -0.00063 -0.00026 0.00018 0.00018 0.00125 0.00140 0.00242 0.00240 0.00238 0.00067 0.00063 -0.00081 -0.00076 -0.00074 -0.00047 -0.00057 0.00044 0.00047 0.00043 -0.00015 -0.00009 0.00003 0.00007 0.00004 0.00026 0.00033 -0.00044 -0.00041 -0.00048 -0.00033 -0.00049 0.00023 0.00028 0.00021 -0.00002 -0.00003 0.00008 0.00007 0.00000 -0.00001 -0.00009 -0.00011 -0.00029 0.00009 -0.00020 0.00019 -0.00005 -0.00021 -0.00012 -0.00027 -0.00001 -0.00007 0.00005 -0.00001 0.00098 0.00098 0.00092 0.00091 0.00014 0.00024 0.00000 0.00010 -0.00019 -0.00026 -0.00005 -0.00012 0.00003 -0.00003 0.00005 -0.00001 -0.00017 -0.00002 -0.00021 -0.00006 0.00008 0.00008 -0.00003 -0.00002 0.00000 0.00016 0.00006 0.00022 -0.00001 0.00001 0.00007 0.00008 0.00023 0.00029 0.00007 0.00013 2.72655 2.72705 2.62617 2.79712 2.62579 2.79637 2.64120 2.76931 2.64091 2.76990 2.65345 2.77321 2.65385 2.77332 2.35430 2.35437 2.67595 2.67540 2.79754 2.67567 2.67538 2.79750 2.70605 2.70394 2.70677 2.70415 2.66656 2.66642 2.66167 2.66133 2.06203 2.06195 2.06587 2.06549 2.09036 2.08038 2.07893 2.08018 2.09064 2.07893 2.07787 2.09272 2.09277 2.09338 2.09201 2.07780 2.07816 2.09082 2.09120 2.07822 2.09139 2.09058 2.11243 2.08113 2.08426 2.04326 2.04304 2.04731 2.04778 2.10567 2.12952 2.04800 2.10509 2.13050 2.04753 2.03506 2.17372 2.07194 2.03353 2.17548 2.07114 2.00878 2.16851 2.10585 2.00942 2.16791 2.10583 2.02110 2.15866 2.10325 2.02156 2.15776 2.10361 2.08707 2.07342 2.12248 2.08766 2.07354 2.12198 2.09229 2.06005 2.13081 2.09260 2.06001 2.13034 2.12926 1.94335 2.20887 2.12893 1.94342 2.20903 1.92076 1.93883 1.82069 1.92264 1.91883 1.93990 1.93977 1.92101 1.82024 1.92248 1.93986 1.91827 1.83038 1.94470 1.94335 1.91608 1.91560 1.91225 1.94519 1.94268 1.83049 1.91193 1.91509 1.91700 1.83267 1.93832 1.94255 1.91691 1.91743 1.91452 1.83238 1.94331 1.93815 1.91653 1.91736 1.91465 0.55925 -2.64133 0.56131 -2.64073 2.34534 -0.87292 -0.97881 1.15523 -3.03646 -2.36694 0.85973 -1.13918 0.99547 3.05235 3.14042 -0.01076 -3.13546 1.07584 -1.06484 -3.09059 0.05900 -1.10366 1.03648 3.10849 -3.10614 0.01525 3.12256 1.05162 -1.08688 3.07194 -0.04536 -3.10190 1.10839 -1.03069 -0.01390 -3.13346 3.12587 0.00630 0.00030 -3.13210 -3.13955 0.01124 0.12545 -3.07842 -3.01791 0.06140 0.01017 -3.13526 3.13829 -0.00714 -0.00034 3.11811 -3.12908 -0.01063 0.12685 -3.07859 -3.02779 0.04996 -0.06884 3.08196 -3.13844 0.01236 0.03260 -3.08948 3.09602 -0.02606 0.06288 -3.08641 3.12471 -0.02457 -0.02884 3.08927 -3.08366 0.03445 -3.12416 -0.00524 0.00734 3.12627 3.13577 -0.00187 0.00260 -3.13504 -3.10057 0.03144 0.01991 -3.13126 3.09390 -0.02359 -0.02231 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.007552 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103952e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 20 21 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 23 12 24 13 25 14 26 15 27 16 28 17 29 22 23 18 20 22 19 21 23 14 16 15 17 18 19 20 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4428 1.4429 1.3897 1.4801 1.3894 1.4797 1.3977 1.4654 1.3975 1.4657 1.4041 1.4675 1.4044 1.4675 1.2459 1.2459 1.416 1.4157 1.4804 1.4159 1.4157 1.4804 1.432 1.4309 1.4324 1.431 1.4111 1.411 1.4085 1.4083 1.0912 1.0911 1.0932 1.093 1.1062 1.1009 1.1001 1.1008 1.1063 1.1001 1.0996 1.1074 1.1075 1.1078 1.1071 1.0995 1.0997 1.1064 1.1066 1.0997 1.1067 1.1063 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 22 12 13 14 15 16 17 18 18 20 19 19 21 2 2 14 3 3 15 4 4 12 5 5 13 6 6 12 7 7 13 10 10 14 11 11 15 10 10 16 11 11 17 1 1 8 1 1 9 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 7 7 7 49 49 50 1 2 3 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 23 24 25 26 27 28 29 20 22 22 21 23 23 14 16 16 15 17 17 12 18 18 13 19 19 12 20 20 13 21 21 14 30 30 15 31 31 16 32 32 17 33 33 8 10 10 9 11 11 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 121.0461 119.2351 119.4334 117.0733 117.0604 117.303 117.3295 120.647 122.0127 117.3403 120.6121 122.0695 117.3142 116.6073 124.5381 118.7127 116.5087 124.6529 118.6642 115.0933 124.2474 120.6571 115.1278 124.2135 120.6571 115.8009 123.6812 120.5077 115.8288 123.6277 120.5285 119.5794 118.7993 121.6088 119.6134 118.8059 121.5804 119.8789 118.0352 122.0837 119.8985 118.0301 122.0577 121.9952 111.3493 126.5562 121.9814 111.3567 126.5589 110.0449 111.0882 104.3232 110.1629 109.9388 111.1457 111.1435 110.0628 104.2937 110.1478 111.1472 109.9082 104.8749 111.4241 111.3489 109.7832 109.7535 109.5595 111.4545 111.3096 104.8823 109.5405 109.7243 109.8347 105.0065 111.058 111.3011 109.831 109.8609 109.6902 104.9895 111.3446 111.0494 109.8102 109.8556 109.6967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 28 28 16 16 16 29 29 17 17 17 20 20 22 22 18 18 22 22 18 18 20 20 21 21 23 23 19 19 23 23 19 19 21 21 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 4 4 12 12 5 5 13 13 6 6 12 12 7 7 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 22 22 23 23 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 16 16 28 28 28 17 17 29 29 29 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 10 9 11 14 16 34 35 36 15 17 37 38 39 12 18 40 41 42 13 19 43 44 45 12 20 46 47 48 13 21 49 50 51 14 30 14 30 16 32 16 32 1 8 1 8 15 31 15 31 17 33 17 33 1 9 1 9 4 18 4 18 6 20 6 20 5 19 5 19 7 21 7 21 10 30 10 30 11 31 11 31 10 32 10 32 11 33 11 32.0787 -151.3218 32.1501 -151.3133 134.3061 -50.095 -56.2203 66.0527 -174.1125 -135.6541 49.2227 -65.2236 57.08 174.9288 179.9593 -0.5839 -179.6735 61.6141 -61.0355 -177.0695 3.3853 -63.2367 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 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5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.5807 -2.4963 2.7958 3.7928 -164.0627 -172.0208 -157.0601 -7.2868 12.4763 -6.7230 0.3185 -7.6396 7.3211 -7.2868 12.4763 -6.7230 -99.5057 -63.0112 -11.6528 31.9836 144.3835 122.5993 -7.1052 4.5233 4.9130 46.9782 -15616.3198 -3649.2572 -1040.4210 -93.3647 338.6877 -85.8648 -20.3874 -11.3970 27.8541 -2859.9506 -2744.2570 -683.7129 -212.2674 100.3409 40.3574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:26,28,27,29,24,25,18,20,19,21,10,11,14,16,15,17,12,13,22,23,8,9,4,6,5,7,2,3,1/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)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:51OOOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3;s4s12;s5s13;s6s12;s7s13;s10s14;s11s15;s10s16;s11s17;s1s8s10;s1s9s11;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3157320 0.0621206 0.0569700 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17610 LenP2D= 52601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.12D-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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1449.93794591499 -1450.06625777280 -0.128311857805 -1450.12860885268 -0.062351079878 -1449.60221595849 0.526392894184 -1450.38429466725 -0.782078708759 -1450.41345071470 -0.029156047450 -1450.41807968451 -0.004628969806 -1450.41839367788 -0.000313993374 -1450.41844640224 -0.000052724364 -1450.41845820109 -0.000011798847 -1450.41831622391 0.000141977180 -1450.41832495078 -0.000008726869 -1450.41831836335 0.000006587426 -1450.41832593079 -0.000007567436 -1450.41832628629 -0.000000355505 -1450.41832628812 -0.000000001827 -1450.41832628837 -0.000000000250 -1450.41832628835 0.000000000026 -1450.41832628839 -0.000000000041 -1450.41832629 19 1.446252432981e+03 -8.953645617623e+03 3.277629087236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -2.28478087e-01 -9.82139230e-01 1.09993312e+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 40 41 42 43 44 45 46 47 48 49 50 51 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007448753 -0.023494110 -0.002423887 -0.008691669 -0.023106982 -0.025227468 0.023417591 -0.000500093 -0.025252205 -0.025409538 -0.024800553 0.003240292 0.025756232 -0.023950891 -0.003042430 -0.027661309 -0.021798741 0.000872694 0.027115015 -0.022246165 -0.000950313 -0.002261369 0.040658010 -0.001557455 0.003158766 0.016906113 0.005133817 0.004356653 -0.003866722 -0.001632985 0.005099306 -0.011763247 0.000097410 -0.010205431 -0.006904359 0.004692910 0.008167965 -0.010477297 0.002680890 0.023787122 0.012682136 0.001805946 -0.023770793 0.012598316 -0.003217757 0.015423214 0.022889456 -0.004734856 -0.015187620 0.023222708 0.005445866 0.011530096 0.006459500 -0.000575055 -0.011106583 0.005486203 -0.000107206 0.013808234 0.012778463 0.000122844 -0.012068051 0.012684451 0.000307321 -0.059036764 -0.016393457 0.003972398 0.039617256 0.017304309 -0.001934960 -0.010841680 -0.000287676 0.014369014 0.002688375 -0.012337950 0.012727985 0.008268213 -0.017164357 0.008984260 -0.008286351 -0.016068154 -0.011792363 -0.015378722 0.012766107 -0.009002298 0.015031938 0.012061364 0.010394785 0.003203947 -0.002451681 0.000304295 -0.003129097 -0.002338761 -0.000806833 -0.001906156 0.004026562 -0.000993343 0.001802523 0.003956299 0.001396420 0.003743107 -0.001396890 0.008422890 -0.004157898 0.007829244 0.002720142 -0.002303767 -0.004005500 -0.003323070 0.000808113 0.002687244 0.008831843 -0.006938159 -0.006031053 0.001894915 0.004316545 -0.001001247 -0.003519209 -0.004534449 -0.004970018 0.000370197 0.005422766 0.007025754 0.002955574 0.007229879 0.004926078 -0.003821174 -0.007713588 0.004186071 0.004325224 -0.005144437 0.007018700 -0.001836538 0.004672438 -0.004578193 -0.001104383 -0.005485348 -0.003790039 -0.000426559 0.007570533 0.003636905 -0.002914054 0.005966627 0.006186837 0.003370993 0.005628652 -0.003563786 -0.000223454 -0.007854074 0.003330210 0.003562152 -0.005967011 0.005980881 -0.002583224 0.059036764 0.012554741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.47555845356 -1450.47556783475 -0.000009381189 -1450.47556713202 0.000000702730 -1450.47556790419 -0.000000772174 -1450.47556791991 -0.000000015712 -1450.47556792297 -0.000000003069 -1450.47556792339 -0.000000000417 -1450.47556792341 -0.000000000018 -1450.47556792 8 1.443881549169e+03 -8.768600463222e+03 3.187246238494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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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-0.203649 -0.203068 -0.190389 -0.189320 -0.097947 -0.080826 -0.029233 -0.028824 -0.001030 0.009496 0.014493 0.014948 0.045170 0.045414 0.058602 0.058825 0.064854 0.083614 0.084131 0.086545 0.087928 0.099200 0.104508 0.110765 0.117537 0.126817 0.128152 0.133320 0.139553 0.153003 0.155955 0.156831 0.159778 0.161216 0.162086 0.163586 0.165049 0.170124 0.170403 0.173228 0.175514 0.179177 0.179442 0.185412 0.186630 0.187651 0.193654 0.208434 0.211524 0.215912 0.218199 0.225963 0.226969 0.231602 0.236955 0.240059 0.241739 0.242754 0.251375 0.252879 0.263674 0.266686 0.273636 0.274943 0.277090 0.282554 0.287339 0.288591 0.290986 0.296318 0.301343 0.304096 0.307642 0.311966 0.313300 0.314149 0.318091 0.326339 0.329552 0.334297 0.340908 0.345951 0.353260 0.359032 0.366285 0.377019 0.381149 0.388716 0.395029 0.400032 0.404306 0.409278 0.412287 0.416563 0.422891 0.431406 0.433671 0.440260 0.441377 0.448913 0.452053 0.456602 0.458073 0.466670 0.479368 0.481105 0.491071 0.508355 0.515655 0.524959 0.532739 0.563393 0.571537 0.589015 0.590850 0.598431 0.604069 0.607310 0.609447 0.638959 0.648485 0.651834 0.675346 0.677035 0.682466 0.714159 0.724736 0.728507 0.745201 0.747909 0.754627 0.761751 0.768873 0.772173 0.780745 0.805085 0.806658 0.813652 0.822503 0.822958 0.840252 0.841327 0.858016 0.858728 0.868616 0.874567 0.881106 0.896811 0.902646 0.918889 0.933057 0.944074 0.952642 0.955179 0.971600 0.988456 0.993299 1.016454 1.032776 1.033344 1.040152 1.045932 1.050464 1.055095 1.059106 1.064590 1.065174 1.070388 1.076300 1.085743 1.094965 1.099545 1.105004 1.114136 1.116527 1.129924 1.133772 1.142652 1.147848 1.156336 1.170389 1.171761 1.194630 1.213416 1.217713 1.239317 1.267458 1.289091 1.291357 1.340918 1.363484 1.420604 1.459087 1.652594 1.679333 1.739798 1.747997 1.755065 1.757338 1.766035 1.826909 1.829490 22.243772 22.285513 22.487018 22.490804 22.506633 22.507323 22.512921 22.513544 22.522156 22.522297 22.585064 22.585558 22.594235 22.609402 22.682197 22.686009 22.711512 22.715751 22.788383 22.790708 41.507374 41.526685 41.542364 41.542922 41.551823 41.552926 41.561307 41.571932 41.578331 29.114896 29.116493 29.116503 29.116284 29.116290 29.116868 29.116893 29.116629 29.116631 15.956392 15.956577 15.955663 15.955708 15.955694 15.955900 15.954881 15.955056 15.958268 15.958283 15.958173 15.958180 15.958491 15.958506 15.953071 15.953071 15.952805 15.952769 15.952816 15.952835 2.466570 2.455412 2.455039 2.542714 2.542532 2.698939 2.637629 2.636334 2.876665 1.622617 1.620749 1.759565 1.736703 1.757036 1.763119 1.642971 1.626810 1.704922 1.662125 1.663344 1.650758 1.834365 1.709009 1.678515 1.671596 1.741590 1.591773 1.582025 1.738901 1.648277 1.467030 1.601425 1.599754 1.616775 1.765118 1.617499 1.985682 1.204090 1.333584 1.174878 1.177626 1.493502 1.255039 1.373688 1.432553 1.499856 1.748918 1.360357 1.353174 1.392824 1.518023 1.609775 1.586742 1.576450 1.391864 1.265934 1.425960 1.446249 2.138701 1.638710 1.638033 1.967104 2.031276 2.115268 2.153622 1.998596 2.010709 2.148465 1.863270 2.169123 2.253750 2.240418 2.438980 2.504964 1.704539 1.713433 2.031850 2.026369 1.926135 1.932562 1.762913 1.767581 2.009692 2.169027 2.115549 2.096342 1.869550 1.865820 2.018433 2.026078 2.293750 1.181574 1.223522 1.349286 1.211379 1.847742 1.967798 1.850320 2.074114 1.398896 1.458438 1.566766 1.609376 1.693176 1.885017 1.528873 1.650138 1.366325 1.203852 1.311118 1.459242 1.684706 1.867139 1.536771 1.709406 1.358089 1.346824 1.854300 1.242964 1.651324 1.761712 1.840671 1.423820 1.813600 2.307275 1.130701 1.269391 1.221800 1.461292 1.565755 1.706997 1.625377 1.782627 1.794393 1.495222 1.603366 1.467725 1.657386 1.541110 1.828233 1.966583 1.729790 1.827235 1.721990 1.819473 1.861221 1.692726 2.152385 2.218971 1.630213 1.572118 1.671613 1.753576 1.526717 1.602679 1.610896 1.621058 1.519406 2.355114 1.963961 1.863806 1.864058 1.726790 2.256365 2.590430 2.311459 2.680127 2.496326 1.701764 2.119489 1.811087 2.007036 1.841845 1.723206 1.745535 1.990457 1.743744 2.063050 2.183469 1.678303 2.781632 2.247115 1.642931 1.748255 1.606293 2.578801 2.811567 3.173877 2.933775 1.977990 2.186265 2.565884 2.434156 2.181634 2.144285 1.982301 2.590800 2.671782 2.412589 2.551826 2.517732 2.648398 2.513744 2.445572 2.522392 2.486704 2.759014 2.590211 2.600187 2.692603 2.722727 2.658965 2.701732 2.774489 2.912706 3.006169 2.793223 2.653660 2.787832 2.691004 2.684927 2.774257 2.922908 2.696977 2.716707 2.712440 2.619505 2.709142 2.769548 2.734965 2.925320 2.784489 2.608265 2.563808 2.793571 2.663046 2.633393 2.586777 2.701905 2.597574 2.652634 2.708860 2.728947 2.867064 2.772512 2.858464 2.813248 2.836603 2.825311 2.894914 2.869758 2.881509 3.012000 3.087976 2.723361 2.725794 2.871682 2.968488 3.004747 2.891661 3.055976 3.154503 3.184711 3.026788 2.917841 2.984648 2.983340 5.102071 5.083316 5.355626 5.345178 5.413246 5.411962 5.466758 5.449807 5.446731 57.409381 57.408504 57.404618 57.404038 57.392075 57.393152 57.390266 57.390426 57.391606 57.391741 57.408138 57.408094 57.402925 57.404115 57.393706 57.392834 57.399987 57.401017 57.385339 57.385157 105.850080 105.845433 105.842596 105.843134 105.841890 105.842128 105.838753 105.839960 105.838499 1.443881549169D+03 PT17077.700S Tue Jun 6 18:08:04 2017 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13226 0.85932 0.94727 0.86971 1.02456 1.23644 1.22716 0.12140 0.38121 0.46241 1.13215 0.85960 0.93138 0.88830 1.10967 1.23483 1.14293 0.23971 0.38321 0.32729 1.13216 0.85959 0.93164 0.88906 1.17263 1.13209 1.18204 0.33383 0.25342 0.36032 1.13220 0.85947 0.93925 0.88311 1.11170 1.11026 1.25141 0.24682 0.28387 0.40338 1.13220 0.85947 0.93934 0.88325 1.11988 1.13427 1.21898 0.25176 0.30699 0.37506 1.13220 0.85947 0.93920 0.88349 1.13510 1.09016 1.24792 0.31201 0.21994 0.40353 1.13220 0.85947 0.93929 0.88357 1.13978 1.11489 1.21829 0.31582 0.25148 0.36782 1.13251 0.85913 0.97916 0.84787 1.32072 1.08122 0.98655 0.41155 0.18974 0.34610 1.13254 0.85911 0.97958 0.85719 1.32762 1.06222 0.98656 0.42075 0.19537 0.34974 1.17426 0.81373 0.74970 0.47546 0.90948 0.90649 0.82602 -0.08026 -0.16616 0.11434 1.17423 0.81372 0.75080 0.45594 0.91346 0.90031 0.84321 -0.08673 -0.11822 0.06032 1.17423 0.81387 0.76087 0.30311 0.85324 0.86435 0.89142 0.02822 0.04330 0.17905 1.17423 0.81387 0.76134 0.30316 0.83583 0.87977 0.89224 0.02714 0.05610 0.16629 1.17432 0.81385 0.77294 0.25902 0.96133 0.79618 0.83026 -0.08450 0.03822 0.15172 1.17432 0.81384 0.77300 0.25916 0.96114 0.80148 0.82507 -0.08492 0.06124 0.12794 1.17432 0.81385 0.77349 0.26231 0.81187 0.94277 0.83250 0.04170 -0.09152 0.15211 1.17432 0.81385 0.77342 0.26354 0.81605 0.93385 0.83737 0.03892 -0.05853 0.11945 1.17421 0.81389 0.74141 0.57300 0.93444 0.90365 0.83922 0.16312 0.12469 0.26104 1.17421 0.81388 0.74171 0.57676 0.93587 0.88954 0.85076 0.16269 0.14884 0.24209 1.17421 0.81392 0.74179 0.57072 0.90200 0.93698 0.83685 0.16476 0.18496 0.25804 1.17421 0.81391 0.74204 0.57142 0.90193 0.92168 0.85118 0.17022 0.18958 0.24941 1.17446 0.81375 0.80098 0.22058 0.85352 0.90000 0.75411 0.08342 0.08279 0.17491 1.17448 0.81372 0.80221 0.22188 0.85425 0.89285 0.75443 0.08102 0.07695 0.18364 1.17430 0.81432 0.74849 0.67246 0.88289 0.98261 0.79514 0.14780 0.20413 0.10907 1.17430 0.81433 0.74855 0.67257 0.97893 0.84679 0.83492 0.20615 0.12578 0.12942 1.17427 0.81427 0.74877 0.68132 0.75564 0.97188 0.94034 0.07709 0.22867 0.16949 1.17427 0.81427 0.74887 0.68225 0.75843 0.97550 0.93428 0.07764 0.22782 0.16832 1.17427 0.81428 0.74884 0.68298 0.98679 0.74078 0.94161 0.23502 0.06950 0.16963 1.17427 0.81428 0.74885 0.68345 0.98786 0.76857 0.91280 0.23303 0.08323 0.15756 0.51665 0.20522 0.51624 0.20237 0.51454 0.19935 0.51441 0.19792 0.51842 0.25790 0.51824 0.25610 0.51715 0.24791 0.51829 0.25698 0.51853 0.25888 0.51701 0.24615 0.51591 0.22844 0.51642 0.25644 0.51681 0.26426 0.51704 0.26636 0.51590 0.25161 0.51567 0.22774 0.51594 0.23046 0.51621 0.25482 0.51610 0.25318 0.51587 0.22998 0.51661 0.25872 0.51556 0.24885 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261735 -0.249078 -0.246769 -0.221467 -0.221198 -0.223019 -0.222604 -0.154551 -0.170678 0.276929 0.292957 0.088345 0.090029 0.286670 0.287736 0.286603 0.287772 -0.528665 -0.536355 -0.584228 -0.585583 0.141473 0.144572 -0.531219 -0.531727 -0.561749 -0.561662 -0.563700 -0.563908 0.278128 0.281397 0.286104 0.287667 0.223672 0.225659 0.234946 0.224732 0.222585 0.236841 0.255645 0.227140 0.218930 0.216597 0.232491 0.256590 0.253596 0.228970 0.230723 0.254144 0.224667 0.235590 0.00000 -18.78790 -18.78748 -18.76433 -18.76429 -10.03490 -10.03488 -9.97777 -9.97769 -9.97485 -9.97468 -9.97443 -9.97431 -9.95864 -9.95855 -9.95403 -9.95327 -9.93994 -9.93952 -9.93100 -9.93078 -9.91512 -9.91486 -9.91477 -9.91459 -1.01835 -0.98588 -0.98575 -0.97645 -0.97608 -0.96780 -0.95596 -0.95575 -0.92491 -0.79068 -0.78853 -0.71857 -0.70947 -0.69800 -0.69744 -0.65520 -0.65280 -0.65065 -0.64499 -0.64422 -0.63046 -0.60097 -0.57077 -0.55116 -0.54533 -0.53831 -0.50701 -0.49765 -0.47138 -0.46984 -0.46310 -0.45955 -0.45136 -0.45050 -0.44582 -0.43738 -0.42867 -0.42553 -0.42504 -0.41653 -0.41608 -0.40473 -0.40191 -0.40011 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0.82808 0.76979 0.10016 0.10396 0.14604 1.17438 0.81431 0.75027 0.68891 0.75192 0.95093 0.92272 0.10232 0.18879 0.16793 1.17438 0.81431 0.75029 0.68878 0.81849 0.95830 0.84908 0.13381 0.17998 0.14539 1.17435 0.81430 0.74866 0.68883 0.77546 0.92140 0.93844 0.10034 0.19580 0.17907 1.17435 0.81430 0.74870 0.68905 0.77775 0.94345 0.91394 0.10065 0.20252 0.17171 1.17435 0.81430 0.74885 0.69082 0.98038 0.74852 0.90398 0.22664 0.08549 0.16061 1.17435 0.81430 0.74886 0.69076 0.97931 0.76406 0.88933 0.22591 0.09440 0.15240 0.51073 0.20573 0.51071 0.20519 0.50889 0.20837 0.50899 0.20813 0.51244 0.27112 0.50903 0.23135 0.51398 0.25193 0.50892 0.23055 0.51251 0.27253 0.51394 0.25148 0.51268 0.23891 0.51151 0.26421 0.51188 0.26855 0.51213 0.27143 0.51119 0.26061 0.51265 0.23880 0.51295 0.24359 0.51113 0.25614 0.51134 0.25886 0.51295 0.24360 0.51160 0.26114 0.51084 0.25369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 C C C C H H H H H H H H H H H H H H H H H H H H H H -0.359993 -0.251460 -0.249976 -0.236154 -0.236413 -0.290711 -0.291893 -0.195711 -0.196282 0.306958 0.305950 0.059015 0.058475 0.256969 0.256147 0.302420 0.303573 -0.490667 -0.490602 -0.527300 -0.527161 0.154130 0.155575 -0.512485 -0.512814 -0.536660 -0.536416 -0.533935 -0.533675 0.283543 0.284109 0.282737 0.282876 0.216436 0.259626 0.234097 0.260534 0.214961 0.234571 0.248413 0.224280 0.219570 0.216439 0.228205 0.248544 0.243459 0.232726 0.229797 0.243452 0.227254 0.235467 0.00000 -8.66389107e-02 -7.00185091e-01 6.48742187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2202 -1.7797 1.6489 2.4361 -131.6928 -166.8096 -162.0720 -9.1966 16.3206 -3.5683 21.8320 -13.2848 -8.5472 -9.1966 16.3206 -3.5683 -23.8231 9.0348 -40.5218 28.6057 181.5792 102.6663 -8.7884 5.5374 -11.6249 39.2443 -16219.7151 -3016.2689 -1237.9368 -304.6944 754.5507 34.2822 -66.7778 154.6005 -28.1561 -3388.1384 -3312.5287 -649.9095 -128.6234 131.2906 46.2813 0 -1450.4755679 8.428E-9 1.697E-5 16.2315751,-9.8769298,-6.3546453,-6.8374123,12.1339491,-2.6529101 C01 [X(C20H22O9)] -0.0866389 -0.7001851 0.6487422 @ -0.000063063 -0.000044322 -0.000005509 0.000011773 -0.000001075 0.000004254 0.000021167 0.000012375 -0.000036487 -0.000007822 0.000010423 0.000003872 0.000006053 0.000008821 0.000012034 -0.000011955 -0.000002081 0.000018640 -0.000006423 -0.000028395 0.000006865 0.000006881 -0.000023697 0.000028418 -0.000018434 -0.000027795 -0.000032000 -0.000007011 0.000002678 0.000014994 -0.000008472 -0.000004780 -0.000014399 -0.000024976 -0.000006471 -0.000012502 -0.000025091 0.000002704 0.000008587 0.000019509 -0.000018862 -0.000005951 0.000004174 -0.000017634 -0.000003851 0.000001299 -0.000009435 -0.000003823 0.000028986 0.000008510 -0.000017431 -0.000006891 -0.000009502 0.000006424 -0.000004028 0.000000663 -0.000006666 0.000000399 0.000003990 0.000003587 0.000001297 0.000003481 0.000011229 0.000009421 0.000042264 -0.000063345 0.000074909 0.000077114 0.000066194 -0.000003892 0.000005080 0.000001501 -0.000003290 -0.000010959 0.000028911 0.000013105 0.000011466 -0.000011370 -0.000016674 0.000009885 0.000008476 0.000014688 0.000002994 -0.000008320 -0.000013478 0.000014173 -0.000004740 0.000008217 -0.000003811 0.000006976 -0.000006599 -0.000004042 -0.000003082 0.000001995 0.000002583 -0.000004974 -0.000000624 0.000004497 0.000003447 -0.000002485 0.000006489 0.000000839 -0.000005682 0.000002091 -0.000006903 0.000002332 -0.000004840 0.000000572 0.000006995 0.000012181 0.000002005 -0.000000721 -0.000004816 0.000002298 0.000002781 0.000002654 -0.000000228 -0.000003494 -0.000006903 0.000004925 -0.000002450 -0.000001630 0.000005887 -0.000002364 0.000001580 -0.000001841 0.000002848 -0.000001743 0.000003541 0.000004185 -0.000000644 -0.000001989 0.000004921 -0.000006786 -0.000003757 -0.000008787 -0.000002173 -0.000004302 -0.000001407 -0.000003371 -0.000003082 -0.000006151 -0.000000475 0.000001718 0.000008522 0.000001041 0.000000267 0.000004858 -0.000002239 0.000003140 0.000000944 -0.000001256 -0.000003049 384.2085999999997 AuxInfo=1/0/N:26,28,27,29,24,25,18,20,19,21,10,11,14,16,15,17,12,13,22,23,8,9,4,6,5,7,2,3,1/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)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:51OOOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3;s4s12;s5s13;s6s12;s7s13;s10s14;s11s15;s10s16;s11s17;s1s8s10;s1s9s11;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000074398 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H22O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 384.2085999999997 0 1 AuxInfo=1/0/N:26,28,27,29,24,25,18,20,19,21,10,11,14,16,15,17,12,13,22,23,8,9,4,6,5,7,2,3,1/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)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:51OOOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3;s4s12;s5s13;s6s12;s7s13;s10s14;s11s15;s10s16;s11s17;s1s8s10;s1s9s11;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11801.inp" -scrdir="/scratch/" chk=000074398-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 000074398 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 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000028 0.059645 0.019014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2686.9970904310 334 784 334 107 107 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 51 51 51 1.00e+00 60 F C20H22O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:26,28,27,29,24,25,18,20,19,21,10,11,14,16,15,17,12,13,22,23,8,9,4,6,5,7,2,3,1/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)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:51OOOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3;s4s12;s5s13;s6s12;s7s13;s10s14;s11s15;s10s16;s11s17;s1s8s10;s1s9s11;s2;s3;s4;s5;s6;s7;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3157320 0.0621206 0.0569700 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= 23871 NPrTT= 122940 LenC2= 17610 LenP2D= 52601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.12D-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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1450.03356452608 -1450.14623286395 -0.112668337875 -1450.16741578624 -0.021182922284 -1449.71320201812 0.454213768118 -1450.44755925340 -0.734357235277 -1450.46919601454 -0.021636761146 -1450.47528696813 -0.006090953584 -1450.47560542396 -0.000318455829 -1450.47566444308 -0.000059019127 -1450.47568559228 -0.000021149202 -1450.47555697388 0.000128618409 -1450.47557198390 -0.000015010021 -1450.47556411311 0.000007870792 -1450.47557300619 -0.000008893088 -1450.47557344915 -0.000000442958 -1450.47557345100 -0.000000001846 -1450.47557345124 -0.000000000242 -1450.47557345128 -0.000000000036 -1450.47557345127 0.000000000011 -1450.47557345 19 1.443881445888e+03 -8.768600165387e+03 3.187246055617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 600000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 1.07D+03 2.16D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 4.03D+02 3.77D+00. 153 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 2.07D+00 1.32D-01. 153 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.34D-03 2.41D-03. 113 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.49D-07 2.80D-05. 16 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.31D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 4.66D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 744 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.587 3.920 268.685 -16.357 0.295 179.242 713.265 3.016 570.151 -8.672 9.217 316.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8232.600S Tue Jun 6 18:42:50 2017 -18.80949 -18.80461 -18.80448 -18.79697 -18.79649 -18.78791 -18.78748 -18.76433 -18.76429 -10.03490 -10.03488 -9.97776 -9.97770 -9.97485 -9.97468 -9.97443 -9.97431 -9.95864 -9.95855 -9.95403 -9.95327 -9.93994 -9.93952 -9.93100 -9.93078 -9.91512 -9.91487 -9.91477 -9.91460 -1.01835 -0.98588 -0.98575 -0.97645 -0.97608 -0.96781 -0.95596 -0.95575 -0.92491 -0.79068 -0.78854 -0.71857 -0.70947 -0.69800 -0.69745 -0.65520 -0.65280 -0.65065 -0.64499 -0.64422 -0.63046 -0.60097 -0.57077 -0.55116 -0.54533 -0.53831 -0.50701 -0.49765 -0.47138 -0.46984 -0.46310 -0.45955 -0.45136 -0.45050 -0.44582 -0.43739 -0.42867 -0.42553 -0.42505 -0.41653 -0.41608 -0.40473 -0.40191 -0.40011 -0.39762 -0.39562 -0.39163 -0.38796 -0.38706 -0.38680 -0.37464 -0.37219 -0.36972 -0.36835 -0.35246 -0.34894 -0.34374 -0.34165 -0.32199 -0.30839 -0.30810 -0.30292 -0.30225 -0.29391 -0.29287 -0.28485 -0.28372 -0.27245 -0.26827 -0.26422 -0.24383 -0.24257 -0.23918 -0.22573 -0.20365 -0.20307 -0.19039 -0.18932 -0.09795 -0.08083 -0.02923 -0.02882 -0.00103 0.00950 0.01449 0.01494 0.04517 0.04542 0.05860 0.05882 0.06486 0.08362 0.08413 0.08654 0.08792 0.09920 0.10451 0.11076 0.11754 0.12682 0.12815 0.13332 0.13955 0.15300 0.15596 0.15683 0.15978 0.16122 0.16209 0.16359 0.16505 0.17012 0.17040 0.17323 0.17551 0.17917 0.17944 0.18541 0.18662 0.18765 0.19366 0.20843 0.21152 0.21592 0.21819 0.22596 0.22698 0.23162 0.23696 0.24005 0.24175 0.24276 0.25137 0.25287 0.26367 0.26669 0.27363 0.27493 0.27709 0.28255 0.28734 0.28859 0.29096 0.29631 0.30133 0.30409 0.30765 0.31196 0.31330 0.31413 0.31806 0.32633 0.32955 0.33428 0.34093 0.34596 0.35329 0.35903 0.36629 0.37701 0.38115 0.38873 0.39501 0.40003 0.40429 0.40928 0.41228 0.41657 0.42287 0.43141 0.43368 0.44026 0.44137 0.44892 0.45206 0.45660 0.45809 0.46667 0.47937 0.48110 0.49106 0.50836 0.51566 0.52496 0.53274 0.56340 0.57153 0.58901 0.59085 0.59841 0.60405 0.60731 0.60944 0.63897 0.64847 0.65182 0.67535 0.67703 0.68248 0.71415 0.72471 0.72851 0.74520 0.74789 0.75462 0.76175 0.76887 0.77217 0.78073 0.80508 0.80665 0.81366 0.82250 0.82296 0.84026 0.84133 0.85801 0.85872 0.86861 0.87457 0.88111 0.89681 0.90264 0.91889 0.93306 0.94407 0.95264 0.95518 0.97159 0.98845 0.99329 1.01645 1.03278 1.03334 1.04015 1.04593 1.05046 1.05509 1.05911 1.06459 1.06517 1.07039 1.07630 1.08576 1.09497 1.09954 1.10500 1.11411 1.11652 1.12992 1.13376 1.14264 1.14783 1.15632 1.17040 1.17174 1.19463 1.21341 1.21771 1.23932 1.26749 1.28909 1.29136 1.34092 1.36349 1.42060 1.45908 1.65260 1.67933 1.73980 1.74800 1.75507 1.75734 1.76604 1.82691 1.82949 22.24377 22.28551 22.48702 22.49080 22.50663 22.50732 22.51292 22.51354 22.52215 22.52229 22.58506 22.58555 22.59423 22.60940 22.68220 22.68601 22.71151 22.71575 22.78838 22.79071 41.50737 41.52668 41.54236 41.54292 41.55182 41.55292 41.56131 41.57193 41.57833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 C C C C H H H H H H H H H H H H H H H H H H H H H H -0.360031 -0.251480 -0.249941 -0.236162 -0.236426 -0.290736 -0.291902 -0.195719 -0.196269 0.306993 0.306020 0.059049 0.058315 0.256928 0.256202 0.302424 0.303691 -0.490746 -0.490729 -0.527197 -0.527115 0.154200 0.155542 -0.512484 -0.512803 -0.536660 -0.536363 -0.533907 -0.533659 0.283557 0.284095 0.282709 0.282852 0.216433 0.259625 0.234097 0.260534 0.214959 0.234571 0.248414 0.224278 0.219572 0.216426 0.228189 0.248539 0.243449 0.232723 0.229785 0.243447 0.227247 0.235465 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 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 C C C C -0.360031 -0.251480 -0.249941 -0.236162 -0.236426 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