Gaussian 09 GINC-KIMIK2032 CBGUSER 000273922 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24438.inp" -scrdir="/scratch/" chk=000273922.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273922 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 23 23 23 24 24 24 21 23 22 24 21 22 6 7 11 8 12 9 13 10 14 10 15 16 21 25 26 22 27 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 37 38 39 40 41 42 1.3763 1.4532 1.3763 1.4532 1.2094 1.2094 1.3705 1.4562 1.5054 1.4562 1.5054 1.4141 1.4223 1.4141 1.4223 1.457 1.4216 1.4216 1.502 1.1163 1.1245 1.502 1.1163 1.1245 1.3801 1.0938 1.3801 1.0938 1.3802 1.0917 1.3802 1.0917 1.4135 1.0889 1.4135 1.0889 1.0888 1.0888 1.0943 1.0954 1.0947 1.0947 1.0943 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 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 21 22 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 5 5 5 21 21 25 6 6 6 22 22 27 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 3 2 2 4 1 1 1 37 37 38 2 2 2 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 24 24 24 23 24 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 21 25 26 25 26 26 22 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 3 11 11 4 12 12 37 38 39 38 39 39 40 41 42 41 42 42 117.0842 117.0839 120.5647 121.2513 118.1778 120.5648 121.251 118.1781 119.589 121.4585 118.9351 119.589 121.4585 118.9352 119.6456 119.0578 121.2965 119.6455 119.0578 121.2965 111.362 110.9007 110.712 110.6774 109.3772 103.5409 111.3612 110.901 110.7115 110.6779 109.3777 103.5409 121.0176 119.1844 119.7911 121.0175 119.1844 119.7912 121.0221 118.9685 120.0092 121.022 118.9685 120.0093 120.0225 120.5586 119.4185 120.0225 120.5586 119.4186 119.9347 120.6379 119.4269 119.9347 120.6378 119.427 122.173 108.6245 129.1905 122.1732 108.6255 129.1893 108.4902 110.3882 102.8564 110.8048 111.9869 111.992 102.8559 108.4911 110.3875 111.9869 111.9922 110.8049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 8 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 5 5 25 25 26 26 6 6 27 27 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 23 23 23 22 22 24 24 24 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 11 37 38 39 4 12 40 41 42 8 12 8 12 9 13 9 13 21 25 26 21 25 26 10 14 10 14 22 27 28 22 27 28 10 15 10 15 17 29 17 29 9 16 9 16 18 30 18 30 8 16 8 16 19 31 19 31 20 32 20 32 1 3 1 3 1 3 2 4 2 4 2 4 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 1.8242 -179.3306 76.4582 -45.1316 -164.775 1.8248 -179.3296 -164.788 76.4451 -45.1449 -7.7349 171.3475 171.3476 -9.5699 5.1053 -173.3666 -174.0049 7.5232 85.0572 -151.2168 -36.865 -95.8391 27.887 142.2388 5.1054 -173.3667 -174.0047 7.5232 85.0576 -151.216 -36.8643 -95.8386 27.8877 142.2394 0.1929 -179.6519 178.7034 -1.1413 179.463 0.4219 0.9814 -178.0597 0.1927 -179.6521 178.7035 -1.1413 179.4636 0.4229 0.9818 -178.0588 -2.7158 177.1255 177.1254 -3.0334 0.5124 -179.65 -179.3296 0.508 0.5121 -179.6502 -179.3301 0.5076 111.0331 -70.2282 -12.8197 165.9191 -126.2746 52.4642 111.0216 -70.2391 -12.8313 165.908 -126.2869 52.4524 -0.161 -179.9438 178.8744 -0.9085 -0.1614 -179.9444 178.8735 -0.9095 0.3135 -179.9401 -179.5224 0.224 0.3139 -179.9399 -179.5222 0.2241 -0.4933 179.7572 179.292 -0.4574 -0.4933 179.7574 179.2922 -0.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14253 LenP2D= 45064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.76D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00644 0.00696 0.00739 0.00988 0.01031 0.01041 0.01388 0.01426 0.01513 0.01588 0.01690 0.01700 0.01781 0.01818 0.01981 0.01990 0.01994 0.02002 0.02005 0.02017 0.02073 0.02073 0.02119 0.02123 0.02154 0.02155 0.02228 0.02232 0.02708 0.04205 0.04855 0.05724 0.06413 0.06467 0.09969 0.10132 0.10184 0.10227 0.10558 0.10650 0.13371 0.14030 0.15033 0.15826 0.15983 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16098 0.16193 0.20847 0.21986 0.22000 0.22005 0.22558 0.22701 0.22833 0.24475 0.24821 0.24905 0.24997 0.24999 0.24999 0.25000 0.25000 0.25139 0.26016 0.28099 0.31108 0.31414 0.31820 0.31829 0.31943 0.32057 0.32164 0.32255 0.34137 0.34199 0.34238 0.34276 0.34310 0.34324 0.34373 0.34454 0.34601 0.34617 0.34937 0.34937 0.34947 0.34959 0.35448 0.35602 0.37023 0.37825 0.38277 0.39195 0.39848 0.39867 0.40899 0.42130 0.42212 0.43057 0.44252 0.45699 0.47312 0.47353 0.48448 0.48598 0.49780 0.50053 0.64931 0.87763 1.00249 RFO step: Lambda=-2.68268768D-07. 1 2 3 0.00177176 0.00000155 0.00000000 0.00000067 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.63934 2.80714 2.63934 2.80714 2.36963 2.36963 2.63624 2.75908 2.89742 2.75908 2.89742 2.72645 2.70859 2.72644 2.70859 2.76571 2.70061 2.70062 2.87888 2.07806 2.08551 2.87888 2.07806 2.08551 2.64482 2.06573 2.64482 2.06573 2.64547 2.06651 2.64547 2.06651 2.68719 2.07013 2.68719 2.07013 2.07014 2.07014 2.08366 2.08391 2.07632 2.07632 2.08366 2.08391 2.01948 2.01948 2.10289 2.10432 2.07576 2.10289 2.10432 2.07575 2.09421 2.11644 2.07215 2.09421 2.11644 2.07215 2.08348 2.06897 2.13073 2.08348 2.06897 2.13073 1.97740 1.92937 1.90575 1.90256 1.88542 1.85912 1.97740 1.92937 1.90576 1.90255 1.88544 1.85910 2.11883 2.09035 2.07362 2.11884 2.09035 2.07361 2.12340 2.09222 2.06755 2.12340 2.09222 2.06754 2.09192 2.09514 2.09609 2.09192 2.09515 2.09609 2.09094 2.09541 2.09680 2.09095 2.09541 2.09680 2.14055 1.94558 2.19702 2.14055 1.94557 2.19703 1.92092 1.92192 1.82910 1.90655 1.94259 1.94181 1.82910 1.92092 1.92192 1.94259 1.94180 1.90655 0.01184 -3.13877 1.05132 -1.05155 -3.14150 0.01200 -3.13892 -3.14156 1.05126 -1.05161 -0.11069 3.00846 3.00853 -0.15551 0.06827 -3.04311 -3.05130 0.12050 1.59880 -2.54305 -0.50328 -1.56483 0.57651 2.61628 0.06828 -3.04310 -3.05123 0.12058 1.59901 -2.54285 -0.50309 -1.56468 0.57664 2.61640 0.01698 -3.12902 3.12913 -0.01687 3.12805 0.01653 0.01629 -3.09523 0.01698 -3.12903 3.12912 -0.01689 3.12804 0.01654 0.01630 -3.09521 -0.05792 3.08825 3.08824 -0.04878 0.00526 3.13926 -3.14086 -0.00686 0.00527 3.13928 -3.14086 -0.00685 1.98529 -1.16566 -0.17082 2.96140 -2.18432 0.94791 1.98558 -1.16570 -0.17053 2.96137 -2.18401 0.94790 -0.00353 -3.13776 3.10826 -0.02596 -0.00353 -3.13775 3.10826 -0.02596 0.00760 3.14090 -3.12650 0.00679 0.00761 3.14090 -3.12650 0.00679 -0.00855 3.14135 3.12567 -0.00761 -0.00856 3.14135 3.12566 -0.00762 0.00010 -0.00002 0.00010 -0.00002 -0.00014 -0.00014 0.00002 -0.00007 0.00001 -0.00008 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00008 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00005 -0.00003 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00001 -0.00006 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 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-0.00033 0.00030 0.00022 0.00025 0.00017 0.00044 0.00054 0.00056 0.00065 0.00023 0.00035 0.00012 0.00024 0.00023 0.00035 0.00013 0.00025 -0.00078 -0.00135 -0.00075 -0.00131 -0.00088 -0.00144 -0.00152 -0.00051 -0.00151 -0.00050 -0.00163 -0.00062 -0.00005 0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00002 0.00008 -0.00003 0.00001 -0.00015 -0.00011 -0.00004 0.00001 -0.00015 -0.00010 -0.00006 -0.00010 -0.00013 -0.00017 -0.00005 -0.00010 -0.00011 -0.00017 0.00052 -0.00023 0.00053 -0.00023 -0.00023 -0.00023 0.00013 -0.00023 0.00009 -0.00025 0.00008 0.00014 -0.00004 0.00013 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 -0.00018 -0.00003 -0.00018 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00005 -0.00009 0.00003 0.00005 -0.00006 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00006 -0.00004 0.00001 -0.00015 0.00014 0.00001 -0.00016 0.00015 -0.00026 -0.00021 0.00023 0.00021 -0.00014 0.00021 -0.00027 -0.00021 0.00024 0.00024 -0.00019 0.00021 0.00011 0.00003 -0.00014 0.00010 0.00003 -0.00012 0.00016 0.00010 -0.00026 0.00016 0.00011 -0.00026 -0.00004 -0.00007 0.00011 -0.00004 -0.00007 0.00011 -0.00003 -0.00008 0.00012 -0.00003 -0.00008 0.00012 -0.00030 0.00010 0.00019 -0.00029 0.00012 0.00017 0.00018 0.00019 0.00007 -0.00009 -0.00024 -0.00009 0.00007 0.00018 0.00018 -0.00024 -0.00008 -0.00009 0.00070 -0.00010 0.00096 0.00083 0.00080 -0.00004 0.00061 0.00080 0.00096 0.00084 0.00045 0.00027 0.00005 -0.00013 -0.00012 -0.00007 0.00027 0.00033 0.00044 0.00036 0.00063 0.00004 -0.00003 0.00024 -0.00009 -0.00006 0.00008 0.00011 0.00000 -0.00004 0.00024 -0.00018 -0.00021 0.00007 -0.00057 -0.00073 -0.00062 -0.00078 0.00053 0.00055 0.00058 0.00060 -0.00060 -0.00074 -0.00063 -0.00077 0.00055 0.00054 0.00058 0.00057 0.00092 0.00107 0.00108 0.00124 0.00046 0.00065 0.00030 0.00049 0.00046 0.00064 0.00031 0.00049 -0.00157 -0.00240 -0.00127 -0.00210 -0.00155 -0.00238 -0.00228 -0.00160 -0.00200 -0.00133 -0.00228 -0.00160 -0.00003 -0.00019 -0.00005 -0.00020 -0.00004 -0.00020 -0.00002 -0.00018 0.00009 0.00014 -0.00010 -0.00005 0.00008 0.00014 -0.00010 -0.00004 -0.00031 -0.00036 -0.00015 -0.00021 -0.00030 -0.00036 -0.00014 -0.00020 2.63986 2.80691 2.63987 2.80691 2.36940 2.36939 2.63637 2.75885 2.89751 2.75883 2.89750 2.72659 2.70855 2.72658 2.70854 2.76567 2.70056 2.70056 2.87889 2.07806 2.08548 2.87889 2.07807 2.08547 2.64477 2.06571 2.64477 2.06572 2.64546 2.06646 2.64546 2.06646 2.68701 2.07009 2.68701 2.07009 2.07010 2.07010 2.08365 2.08386 2.07631 2.07631 2.08365 2.08386 2.01947 2.01947 2.10294 2.10423 2.07579 2.10295 2.10426 2.07576 2.09418 2.11652 2.07210 2.09418 2.11650 2.07212 2.08349 2.06881 2.13087 2.08349 2.06881 2.13088 1.97714 1.92916 1.90599 1.90277 1.88528 1.85933 1.97714 1.92916 1.90600 1.90279 1.88525 1.85931 2.11894 2.09038 2.07348 2.11893 2.09038 2.07349 2.12356 2.09232 2.06728 2.12355 2.09233 2.06728 2.09189 2.09508 2.09620 2.09188 2.09508 2.09620 2.09091 2.09533 2.09692 2.09091 2.09533 2.09691 2.14025 1.94568 2.19721 2.14026 1.94569 2.19720 1.92110 1.92211 1.82917 1.90647 1.94235 1.94172 1.82917 1.92110 1.92211 1.94235 1.94172 1.90646 0.01254 -3.13886 1.05228 -1.05072 -3.14070 0.01196 -3.13830 -3.14076 1.05222 -1.05077 -0.11024 3.00873 3.00858 -0.15564 0.06815 -3.04318 -3.05103 0.12083 1.59923 -2.54269 -0.50265 -1.56479 0.57648 2.61652 0.06819 -3.04316 -3.05115 0.12069 1.59901 -2.54289 -0.50285 -1.56486 0.57643 2.61647 0.01641 -3.12975 3.12851 -0.01765 3.12857 0.01708 0.01687 -3.09463 0.01638 -3.12977 3.12849 -0.01766 3.12859 0.01707 0.01687 -3.09465 -0.05700 3.08931 3.08933 -0.04754 0.00572 3.13992 -3.14057 -0.00638 0.00573 3.13992 -3.14055 -0.00636 1.98372 -1.16806 -0.17210 2.95930 -2.18587 0.94553 1.98330 -1.16730 -0.17253 2.96005 -2.18629 0.94629 -0.00357 -3.13795 3.10821 -0.02617 -0.00357 -3.13795 3.10824 -0.02615 0.00769 3.14104 -3.12660 0.00674 0.00769 3.14104 -3.12661 0.00675 -0.00885 3.14099 3.12552 -0.00782 -0.00886 3.14099 3.12552 -0.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000025 0.008090 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.093923e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 23 23 23 24 24 24 21 23 22 24 21 22 6 7 11 8 12 9 13 10 14 10 15 16 21 25 26 22 27 28 17 29 18 30 19 31 20 32 19 33 20 34 35 36 37 38 39 40 41 42 1.3967 1.4855 1.3967 1.4855 1.254 1.254 1.395 1.46 1.5333 1.46 1.5332 1.4428 1.4333 1.4428 1.4333 1.4635 1.4291 1.4291 1.5234 1.0997 1.1036 1.5234 1.0997 1.1036 1.3996 1.0931 1.3996 1.0931 1.3999 1.0935 1.3999 1.0935 1.422 1.0955 1.422 1.0955 1.0955 1.0955 1.1026 1.1028 1.0987 1.0987 1.1026 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 21 22 6 6 7 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 5 5 5 21 21 25 6 6 6 22 22 27 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 3 2 2 4 1 1 1 37 37 38 2 2 2 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 24 24 24 23 24 7 11 11 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 21 25 26 25 26 26 22 27 28 27 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 3 11 11 4 12 12 37 38 39 38 39 39 40 41 42 41 42 42 115.7074 115.7075 120.4868 120.5687 118.9323 120.4869 120.5689 118.9319 119.9893 121.2631 118.7256 119.9894 121.2629 118.7256 119.3748 118.5432 122.0816 119.3746 118.5431 122.0818 113.2967 110.5447 109.1917 109.0087 108.0266 106.5195 113.2967 110.5449 109.1921 109.0079 108.0276 106.5186 121.4002 119.7683 118.8095 121.4003 119.7684 118.8093 121.6618 119.8752 118.4617 121.6617 119.8755 118.4614 119.8583 120.0429 120.0974 119.8582 120.0431 120.0973 119.8023 120.0583 120.1377 119.8024 120.0582 120.1377 122.6444 111.4734 125.88 122.6444 111.4729 125.8804 110.0607 110.1181 104.7997 109.2375 111.3023 111.2573 104.7997 110.0607 110.1182 111.3024 111.2572 109.2375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 23 23 21 21 21 24 24 22 22 22 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 8 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 10 10 8 8 9 9 5 5 25 25 26 26 6 6 27 27 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 23 23 23 22 22 24 24 24 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 11 37 38 39 4 12 40 41 42 8 12 8 12 9 13 9 13 21 25 26 21 25 26 10 14 10 14 22 27 28 22 27 28 10 15 10 15 17 29 17 29 9 16 9 16 18 30 18 30 8 16 8 16 19 31 19 31 20 32 20 32 1 3 1 3 1 3 2 4 2 4 2 4 19 33 19 33 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 0.6782 -179.838 60.2361 -60.2496 -179.9949 0.6873 -179.8468 -179.9982 60.2326 -60.2531 -6.3419 172.3721 172.376 -8.9101 3.9118 -174.3573 -174.8268 6.9041 91.6044 -145.706 -28.8357 -89.6581 33.0315 149.9019 3.912 -174.3567 -174.8228 6.9085 91.6165 -145.6946 -28.8251 -89.6498 33.0391 149.9086 0.973 -179.2796 179.2858 -0.9667 179.2238 0.9471 0.9333 -177.3434 0.9728 -179.2799 179.2852 -0.9675 179.2237 0.9475 0.9337 -177.3426 -3.3186 176.9434 176.9432 -2.7947 0.3014 179.8665 -179.9583 -0.3932 0.302 179.8673 -179.9579 -0.3927 113.749 -66.7875 -9.7875 169.676 -125.1521 54.3114 113.7654 -66.7897 -9.7708 169.6741 -125.1345 54.3105 -0.2025 -179.7803 178.0903 -1.4875 -0.2022 -179.7801 178.0902 -1.4877 0.4357 179.96 -179.1353 0.389 0.4358 179.9601 -179.1354 0.3889 -0.4897 179.9864 179.0879 -0.4361 -0.4902 179.9859 179.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745424 0.000000 2.264841 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4.622924 2.581506 1.103604 5.027050 3.967365 6.260746 5.862331 6.361495 5.354051 6.893412 6.170481 2.759771 2.139961 5.000563 4.435980 3.651302 2.197770 1.765589 0.000000 2.574839 7.195335 4.071550 5.678204 2.750152 4.134705 2.192076 4.952775 3.467820 4.696044 2.567344 5.165090 1.093137 6.368437 3.907173 5.974384 2.151350 7.334672 3.426241 7.165759 2.938462 5.892429 3.796244 8.174668 2.030182 3.599555 6.027637 4.925705 0.000000 7.195095 2.574728 5.677892 4.071254 4.134704 2.750152 4.952774 2.192076 4.696040 3.467819 5.165092 2.567345 6.368436 1.093136 5.974378 3.907171 7.334669 2.151347 7.165755 3.426236 5.892261 2.938207 8.174282 3.796065 6.027708 4.925754 2.030348 3.599612 6.851180 0.000000 7.102248 7.976051 7.335615 7.665628 4.697944 4.977564 3.464349 4.197243 2.189766 2.766586 6.030341 6.483903 3.907876 5.146802 1.093548 2.650898 3.424120 5.074080 2.148205 3.989423 6.758249 7.306261 8.100850 9.010034 6.086158 6.787132 6.783782 7.008054 5.000221 6.195533 0.000000 7.975811 7.102460 7.665561 7.335584 4.977576 4.697949 4.197257 3.464350 2.766598 2.189772 6.483928 6.030334 5.146814 3.907876 2.650907 1.093549 5.074089 3.424118 3.989430 2.148203 7.306258 6.758196 9.009656 8.101160 6.783832 7.008071 6.086159 6.787148 6.195547 5.000219 1.957062 0.000000 4.753366 9.190612 6.315817 7.845283 4.686509 5.915268 3.460954 6.240394 3.952302 5.415734 4.967173 7.218798 2.166571 7.649142 3.433633 6.302586 1.095463 8.272110 2.187342 7.677470 5.302571 7.994889 5.602485 10.166362 4.404184 5.984658 7.958288 7.154446 2.474943 8.384623 4.325041 6.083625 0.000000 9.190337 4.753329 7.845004 6.315522 5.915272 4.686511 6.240398 3.460956 5.415735 3.952303 7.218807 4.967168 7.649145 2.166573 6.302585 3.433633 8.272110 1.095463 7.677469 2.187340 7.994748 5.302340 10.165909 5.602382 7.958367 7.154488 4.404290 5.984712 8.384626 2.474943 6.083617 4.325037 9.367426 0.000000 6.685100 9.507539 7.659117 8.653228 5.409753 6.232482 3.949798 5.952877 3.459563 4.696415 6.298580 7.735130 3.434126 7.168606 2.167052 5.025313 2.187780 7.365834 1.095469 6.407474 6.840349 8.560902 7.564767 10.513504 5.998552 7.244865 8.257982 7.980992 4.328295 8.121342 2.469820 4.424611 2.521369 8.421895 0.000000 9.507257 6.685208 8.653042 7.658937 6.232486 5.409753 5.952883 3.949796 4.696418 3.459564 7.735144 6.298569 7.168610 3.434123 5.025314 2.167051 7.365834 2.187779 6.407475 1.095469 8.560821 6.840197 10.513047 7.564903 8.258048 7.981019 5.998597 7.244898 8.121347 4.328291 4.424606 2.469814 8.421897 2.521367 6.893499 0.000000 2.132155 8.170074 2.719449 7.081873 4.790076 5.642877 5.068871 6.711610 6.191758 6.958831 4.136542 5.871256 4.688901 7.830160 6.839607 8.229771 5.529905 8.954511 6.568507 9.132352 2.731472 6.983446 1.102626 9.370718 4.422435 4.866523 6.364809 5.024918 4.052451 7.974896 7.788741 8.656312 5.644861 9.837417 7.361621 10.120594 0.000000 2.132975 7.996330 2.712088 6.660594 5.254417 6.071907 5.861676 7.365325 7.159212 7.845903 4.139355 5.964103 5.524076 8.411435 7.973049 9.212459 6.554657 9.674554 7.726257 10.035572 2.732508 6.777961 1.102756 9.016885 4.353471 4.541243 6.571379 4.964365 4.671961 8.368213 8.984182 9.751427 6.638087 10.501492 8.588893 11.084107 1.798087 0.000000 2.060995 9.007432 3.797101 7.504561 5.449184 6.548487 5.611847 7.711101 6.892281 7.867700 4.474180 6.841994 4.859099 8.940439 7.411842 9.195218 5.596052 10.100180 6.868005 10.214395 3.318446 7.700454 1.098741 10.040310 4.334787 5.175827 7.537042 5.997677 3.942230 9.105218 8.445226 9.545417 5.421355 11.035733 7.585350 11.218855 1.817489 1.817108 0.000000 9.007509 2.060995 7.504036 3.797102 6.548775 5.449371 7.711483 5.612081 7.868107 6.892631 6.842281 4.474175 8.940853 4.859203 9.195679 7.412206 10.100644 5.596191 10.214884 6.868279 7.700329 3.318447 10.040143 1.098741 7.537599 5.997992 4.334725 5.175691 9.105596 3.942148 9.545879 8.445649 11.036207 5.421384 11.219372 7.585630 10.185683 9.891019 10.964273 0.000000 8.170545 2.132155 7.081690 2.719460 5.643295 4.790296 6.712125 5.069040 6.959299 6.192074 5.871759 4.136574 7.830759 4.688802 8.230300 6.839864 8.955150 5.529783 9.132963 6.568577 6.983637 2.731448 9.371019 1.102626 6.365620 5.025386 4.422396 4.866492 7.975496 4.052120 8.656798 7.789080 9.838091 5.644562 10.121228 7.361666 9.641855 9.325071 10.186174 1.817490 0.000000 7.996481 2.132977 6.660139 2.712082 6.072090 5.254504 7.365572 5.861774 7.846147 7.159395 5.964323 4.139325 8.411720 5.524065 9.212743 7.973228 9.674869 6.554662 10.035890 7.726360 6.777844 2.732535 9.016873 1.102756 6.571846 4.964613 4.353424 4.541088 8.368484 4.671825 9.751699 8.984409 10.501822 6.638019 11.084444 8.588998 9.324771 8.764409 9.891182 1.817107 1.798086 0.000000 0.2542872 0.2169588 0.1315123 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14153 LenP2D= 44536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.70D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.07115794242 -1072.06166794194 0.009490000473 -1072.31947411157 -0.257806169626 -1072.27824674614 0.041227365428 -1072.44402432131 -0.165777575171 -1072.46091286173 -0.016888540416 -1072.46155821005 -0.000645348317 -1072.46176258328 -0.000204373234 -1072.46177259325 -0.000010009971 -1072.46177308453 -0.000000491276 -1072.46156259076 0.000210493769 -1072.46156333604 -0.000000745281 -1072.46156324367 0.000000092370 -1072.46156335630 -0.000000112633 -1072.46156335923 -0.000000002931 -1072.46156335956 -0.000000000327 -1072.46156335964 -0.000000000081 -1072.46156335970 -0.000000000059 -1072.46156336 18 1.068525598954e+03 -6.523985695352e+03 2.372248930403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13908769e-01 -5.55853692e-05 -1.58689849e-06 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 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 -0.006569595 0.010112952 0.013208802 -0.006559689 -0.010115882 -0.013212880 0.027945207 -0.032945949 -0.052600656 0.027904028 0.032950120 0.052617230 -0.008878893 0.011810572 0.007373848 -0.008871336 -0.011814403 -0.007381281 0.012166962 -0.000019160 0.001578098 0.012167773 0.000022275 -0.001567779 -0.011761262 -0.008092504 -0.004495303 -0.011764865 0.008089991 0.004486212 0.014608944 -0.006266668 0.023523627 0.014626830 0.006269874 -0.023511946 0.014630849 0.000422960 0.001704041 0.014632824 -0.000420175 -0.001692788 -0.003273066 -0.011310036 -0.003162980 -0.003277937 0.011309828 0.003160637 -0.006655976 0.009832033 0.002438452 -0.006650241 -0.009833946 -0.002444148 -0.006191018 0.010363474 0.003065923 -0.006186608 -0.010364866 -0.003070598 -0.019893975 0.026622536 0.048065374 -0.019853575 -0.026622378 -0.048076442 0.001322371 0.006954326 0.000365600 0.001321105 -0.006954550 -0.000365037 0.001712432 -0.004612567 -0.011136200 -0.007150930 0.004680100 -0.009262332 0.001702490 0.004612018 0.011136100 -0.007157728 -0.004681939 0.009257197 -0.002068084 0.001310458 -0.000753964 -0.002069091 -0.001310187 0.000752048 -0.001748801 0.002539380 0.000450171 -0.001748495 -0.002540026 -0.000452020 0.000714506 0.004335744 0.001095337 0.000716131 -0.004335348 -0.001094442 -0.004338944 0.001673651 0.000350121 -0.004338318 -0.001674753 -0.000353789 -0.000563072 0.002577819 -0.006949661 0.004099922 -0.000014484 -0.003475043 0.001885173 0.005277120 -0.004227790 0.001882665 -0.005275909 0.004230205 -0.000567612 -0.002575943 0.006949599 0.004098899 0.000014443 0.003478456 0.052617230 0.013236501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.48076039320 -1072.48079625335 -0.000035860149 -1072.48079310253 0.000003150819 -1072.48066006953 0.000133033004 -1072.48065968322 0.000000386311 -1072.48066044414 -0.000000760918 -1072.48066070474 -0.000000260602 -1072.48066071789 -0.000000013150 -1072.48066071916 -0.000000001274 -1072.48066071923 -0.000000000072 -1072.48066071925 -0.000000000016 -1072.48066071923 0.000000000020 -1072.48066072 12 1.067266978729e+03 -6.455089270928e+03 2.338568352339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813780 -18.813776 -18.764967 -18.764961 -10.033559 -10.033544 -9.953390 -9.953388 -9.924360 -9.924002 -9.919396 -9.919254 -9.919011 -9.918981 -9.913226 -9.913216 -9.907327 -9.907314 -9.906400 -9.906396 -9.906044 -9.906032 -9.903084 -9.903077 -1.012652 -1.012417 -0.934465 -0.934213 -0.806846 -0.771634 -0.757026 -0.715706 -0.711091 -0.689571 -0.678325 -0.662360 -0.655752 -0.640386 -0.620918 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0.91037 0.91190 0.78478 -0.22822 -0.08722 0.20303 1.17433 0.81372 0.75010 0.48208 0.91969 0.90447 0.78342 -0.16113 -0.04047 0.18667 1.17433 0.81372 0.75010 0.48208 0.91969 0.90447 0.78341 -0.16119 -0.04046 0.18673 1.17415 0.81407 0.71595 0.78081 0.89671 0.94084 0.88293 0.17204 0.24313 0.14397 1.17415 0.81407 0.71595 0.78082 0.89672 0.94084 0.88291 0.17202 0.24315 0.14397 1.17436 0.81395 0.75112 0.57006 0.95040 0.90710 0.76339 0.16990 0.07018 0.23834 1.17436 0.81395 0.75112 0.57007 0.95042 0.90710 0.76338 0.16999 0.07014 0.23828 1.17435 0.81398 0.75029 0.55198 0.93114 0.91747 0.77231 0.14656 0.08869 0.23897 1.17435 0.81398 0.75029 0.55198 0.93116 0.91746 0.77229 0.14661 0.08866 0.23895 1.17440 0.81409 0.75320 0.54490 0.91549 0.92939 0.76351 -0.01594 0.16206 0.24146 1.17440 0.81409 0.75320 0.54490 0.91549 0.92939 0.76350 -0.01595 0.16206 0.24147 1.17440 0.81410 0.75316 0.54019 0.93041 0.91313 0.76381 0.10236 0.04289 0.23221 1.17440 0.81410 0.75316 0.54019 0.93040 0.91313 0.76381 0.10229 0.04292 0.23225 1.17470 0.81383 0.80933 0.25420 0.74898 0.79764 0.87056 0.14796 0.03105 0.06224 1.17470 0.81383 0.80933 0.25420 0.74885 0.79764 0.87069 0.14803 0.03106 0.06216 1.17437 0.81433 0.75199 0.67398 0.93692 0.86538 0.82684 0.17990 0.16138 0.12108 1.17437 0.81433 0.75199 0.67398 0.93702 0.86535 0.82677 0.17996 0.16137 0.12104 0.51003 0.22632 0.50278 0.17933 0.51003 0.22630 0.50277 0.17932 0.51627 0.21316 0.51627 0.21314 0.51981 0.25281 0.51981 0.25281 0.51628 0.25466 0.51628 0.25466 0.51623 0.25441 0.51623 0.25441 0.50954 0.24425 0.50956 0.24692 0.51302 0.25369 0.51302 0.25369 0.50954 0.24425 0.50956 0.24692 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 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 -0.266907 -0.266915 -0.245516 -0.245509 0.109285 0.109355 0.280054 0.280020 0.187121 0.187119 -0.764597 -0.764603 -0.408790 -0.408797 -0.385743 -0.385746 -0.282552 -0.282549 -0.266657 -0.266654 0.289517 0.289506 -0.506179 -0.506181 0.263654 0.317891 0.263667 0.317905 0.270569 0.270589 0.227377 0.227376 0.229062 0.229063 0.229363 0.229362 0.246212 0.243521 0.233287 0.233286 0.246209 0.243521 0.00000 -1.79477063e-01 1.20901303e-04 -3.02359208e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4562 0.0003 -0.0008 0.4562 -127.1693 -106.4811 -147.1488 -0.0001 0.0084 -3.6252 -0.2362 20.4520 -20.2157 -0.0001 0.0084 -3.6252 -118.7008 -0.0008 0.0037 36.3893 0.0081 -0.0152 -22.8445 -0.0162 0.0135 -32.5068 -4353.1607 -4637.7931 -800.5185 0.0513 -0.5302 0.1161 -81.6019 -0.9207 50.7128 -1335.1868 -991.8515 -982.5657 -16.3481 -0.1581 0.0347 0 -1072.4806607 2.1E-9 4.754E-5 -0.1756239,15.2055341,-15.0299102,-0.0001086,0.0062467,-2.6952113 C01 [X(C20H18O4)] -0.1794771 0.0001209 -0.0003024 @ 0.000019403 0.000127108 -0.000025057 0.000010270 -0.000131160 0.000029761 -0.000019859 0.000083185 0.000114039 -0.000033799 -0.000082368 -0.000109350 -0.000093156 0.000075711 -0.000001519 -0.000092855 -0.000074825 -0.000005224 0.000107120 0.000024458 0.000023107 0.000106770 -0.000023986 -0.000019789 -0.000061073 -0.000041789 -0.000012768 -0.000060735 0.000041829 0.000012687 0.000057773 -0.000000210 0.000019728 0.000046179 -0.000001766 -0.000010385 -0.000026289 -0.000027507 -0.000019662 -0.000024572 0.000028594 0.000020406 0.000052362 -0.000003581 0.000006102 0.000052222 0.000003735 -0.000006243 -0.000058109 -0.000022166 -0.000011522 -0.000058064 0.000022316 0.000011286 0.000041906 0.000050948 0.000008022 0.000041787 -0.000051026 -0.000007927 -0.000018007 -0.000195567 -0.000105298 0.000016807 0.000202545 0.000090411 0.000003544 -0.000044581 0.000018784 0.000003181 0.000044680 -0.000019005 -0.000021577 -0.000012160 0.000013541 0.000011631 -0.000004872 -0.000016757 -0.000023714 0.000011028 -0.000015075 0.000011257 0.000000741 0.000018537 -0.000007799 0.000009249 -0.000008373 -0.000005567 -0.000008687 0.000007441 0.000005960 0.000029186 0.000015302 0.000005975 -0.000029242 -0.000015231 0.000011278 -0.000009538 -0.000003417 0.000011502 0.000009538 0.000003386 0.000002344 -0.000015474 -0.000002793 0.000002369 0.000015416 0.000002803 0.000011761 0.000013136 -0.000001023 -0.000015502 0.000011204 -0.000013929 -0.000004589 -0.000007868 -0.000012235 -0.000004673 0.000007749 0.000012334 0.000012088 -0.000013349 0.000001186 -0.000015550 -0.000010635 0.000013716 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000273922 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25203.inp" -scrdir="/scratch/" chk=000273922-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 000273922 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000053 0.040571 0.013764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.139786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.7733022231 276 648 276 85 85 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.045186 0.000000 2.326494 5.518880 0.000000 5.519338 2.326494 4.609655 0.000000 3.481691 4.586765 3.177165 3.587585 0.000000 4.586565 3.481822 3.587402 3.177185 1.395040 0.000000 3.894888 5.828126 4.181686 4.877414 1.460041 2.478825 0.000000 5.827886 3.895024 4.877229 4.181608 2.478828 1.460042 2.879885 0.000000 5.269515 6.116940 5.305911 5.612927 2.513791 2.890555 1.442774 2.509002 0.000000 6.116704 5.269710 5.612832 5.305895 2.890559 2.513790 2.509006 1.442772 1.463550 0.000000 2.414411 4.909486 2.476387 3.340591 1.533251 2.544132 2.578477 3.888304 3.904590 4.419978 0.000000 4.909274 2.414407 3.340227 2.476392 2.544131 1.533247 3.888296 2.578469 4.419965 3.904579 2.961688 0.000000 3.458797 7.052164 4.520415 5.781889 2.521554 3.788870 1.433322 4.312511 2.474630 3.812121 2.951991 5.057017 0.000000 7.051908 3.458824 5.781628 4.520198 3.788871 2.521554 4.312511 1.433323 3.812119 2.474629 5.057023 2.951984 5.745399 0.000000 6.047797 7.508566 6.426942 6.954902 3.808334 4.318048 2.468673 3.830666 1.429103 2.531024 5.045484 5.845717 2.814585 5.004963 0.000000 7.508311 6.047980 6.954788 6.426871 4.318054 3.808335 3.830673 2.468672 2.531028 1.429105 5.845734 5.045474 5.004968 2.814585 2.982207 0.000000 4.573185 8.262654 5.790895 7.074803 3.807098 4.947384 2.470543 5.173364 2.856882 4.320337 4.349974 6.320766 1.399577 6.571930 2.441446 5.230703 0.000000 8.262382 4.573218 7.074557 5.790659 4.947388 3.807099 5.173368 2.470544 4.320339 2.856884 6.320776 4.349966 6.571933 1.399577 5.230702 2.441448 7.176785 0.000000 5.776283 8.463176 6.641230 7.588674 4.314289 5.162393 2.854332 4.978676 2.470305 3.816249 5.232934 6.656280 2.441839 6.259049 1.399924 4.381927 1.422002 6.596589 0.000000 8.462901 5.776397 7.588489 6.641065 5.162397 4.314289 4.978682 2.854330 3.816252 2.470306 6.656293 5.232922 6.259053 2.441836 4.381928 1.399925 6.596589 1.422001 5.781710 0.000000 1.396681 5.710846 1.253952 4.384940 2.553294 3.404425 3.412741 4.738298 4.721420 5.278929 1.523437 3.542085 3.525699 5.850312 5.764123 6.686945 4.835942 7.125397 5.823118 7.487795 0.000000 5.710984 1.396682 4.384727 1.253951 3.404529 2.553292 4.738391 3.412658 5.278961 4.721379 3.542299 1.523439 5.850448 3.525510 6.686983 5.764044 7.125519 4.835747 7.487877 5.822974 4.415413 0.000000 1.485475 8.071242 2.732144 6.713690 4.749075 5.717315 5.118713 6.918973 6.394368 7.217366 3.788092 5.888171 4.631155 8.075883 7.084517 8.562067 5.561204 9.271598 6.743758 9.488588 2.440756 6.805960 0.000000 8.071434 1.485474 6.713288 2.732145 5.717597 4.749236 6.919331 5.118876 7.217716 6.394638 5.888490 3.788090 8.076286 4.631156 8.562461 7.084770 9.272035 5.561214 9.489025 6.743901 6.805921 2.440757 9.153078 0.000000 2.415135 5.708907 3.322348 3.874946 2.177961 3.384750 2.716636 4.586362 4.112255 4.877428 1.099661 3.962702 2.631979 5.830836 5.046356 6.275276 3.944551 7.018215 4.992042 7.210450 2.149749 4.328996 3.897555 6.531139 0.000000 3.163499 4.154630 2.765672 2.369092 2.163627 2.669160 3.434526 4.080292 4.622914 4.876939 1.103602 2.581606 3.967322 5.027091 5.862311 6.260765 5.354007 6.361532 6.170450 6.893439 2.139944 2.760064 4.436088 5.000902 1.765599 0.000000 5.708498 2.415085 3.874401 3.322339 3.384709 2.177960 4.586309 2.716665 4.877388 4.112252 3.962636 1.099659 5.830768 2.632074 6.275225 5.046369 7.018143 3.944633 7.210386 4.992086 4.328644 2.149740 6.530557 3.897504 4.996816 3.651376 0.000000 4.154356 3.163399 2.368700 2.765690 2.669125 2.163629 4.080261 3.434549 4.876925 4.622923 2.581507 1.103603 5.027050 3.967365 6.260746 5.862331 6.361495 5.354051 6.893412 6.170481 2.759771 2.139960 5.000564 4.435979 3.651303 2.197769 1.765588 0.000000 2.574839 7.195336 4.071550 5.678204 2.750152 4.134705 2.192076 4.952775 3.467820 4.696044 2.567344 5.165091 1.093138 6.368437 3.907173 5.974384 2.151351 7.334673 3.426241 7.165759 2.938463 5.892429 3.796244 8.174668 2.030181 3.599555 6.027637 4.925705 0.000000 7.195095 2.574728 5.677892 4.071254 4.134704 2.750151 4.952774 2.192076 4.696040 3.467818 5.165092 2.567345 6.368436 1.093136 5.974377 3.907171 7.334668 2.151347 7.165754 3.426236 5.892261 2.938208 8.174282 3.796065 6.027709 4.925754 2.030349 3.599612 6.851180 0.000000 7.102248 7.976051 7.335615 7.665628 4.697944 4.977564 3.464349 4.197243 2.189767 2.766587 6.030342 6.483903 3.907876 5.146802 1.093549 2.650898 3.424119 5.074081 2.148205 3.989424 6.758249 7.306261 8.100850 9.010034 6.086158 6.787132 6.783782 7.008055 5.000221 6.195533 0.000000 7.975810 7.102460 7.665561 7.335583 4.977575 4.697948 4.197257 3.464350 2.766598 2.189771 6.483927 6.030333 5.146814 3.907875 2.650907 1.093548 5.074088 3.424118 3.989430 2.148202 7.306258 6.758196 9.009656 8.101159 6.783831 7.008071 6.086159 6.787147 6.195546 5.000218 1.957062 0.000000 4.753366 9.190613 6.315817 7.845283 4.686509 5.915268 3.460954 6.240394 3.952301 5.415734 4.967173 7.218799 2.166571 7.649142 3.433633 6.302585 1.095464 8.272110 2.187342 7.677470 5.302572 7.994889 5.602485 10.166363 4.404184 5.984658 7.958288 7.154447 2.474943 8.384623 4.325040 6.083625 0.000000 9.190337 4.753329 7.845004 6.315522 5.915272 4.686511 6.240399 3.460957 5.415736 3.952304 7.218808 4.967168 7.649145 2.166573 6.302586 3.433634 8.272110 1.095464 7.677470 2.187341 7.994748 5.302340 10.165909 5.602381 7.958367 7.154488 4.404290 5.984711 8.384627 2.474942 6.083618 4.325038 9.367427 0.000000 6.685100 9.507539 7.659116 8.653228 5.409753 6.232482 3.949798 5.952877 3.459563 4.696415 6.298580 7.735129 3.434125 7.168605 2.167051 5.025312 2.187780 7.365833 1.095468 6.407474 6.840349 8.560901 7.564766 10.513503 5.998552 7.244864 8.257981 7.980992 4.328295 8.121342 2.469819 4.424611 2.521369 8.421896 0.000000 9.507257 6.685208 8.653042 7.658937 6.232486 5.409752 5.952883 3.949797 4.696419 3.459564 7.735144 6.298568 7.168610 3.434123 5.025314 2.167051 7.365834 2.187779 6.407475 1.095468 8.560821 6.840197 10.513046 7.564902 8.258048 7.981019 5.998597 7.244897 8.121347 4.328291 4.424606 2.469815 8.421897 2.521367 6.893499 0.000000 2.132156 8.170075 2.719449 7.081874 4.790076 5.642878 5.068872 6.711610 6.191757 6.958831 4.136543 5.871256 4.688901 7.830160 6.839607 8.229771 5.529905 8.954512 6.568507 9.132352 2.731472 6.983446 1.102627 9.370719 4.422435 4.866524 6.364809 5.024919 4.052451 7.974897 7.788741 8.656311 5.644861 9.837418 7.361620 10.120594 0.000000 2.132976 7.996331 2.712088 6.660594 5.254417 6.071907 5.861676 7.365325 7.159212 7.845903 4.139355 5.964103 5.524076 8.411435 7.973048 9.212459 6.554657 9.674554 7.726257 10.035572 2.732508 6.777961 1.102756 9.016885 4.353471 4.541243 6.571379 4.964366 4.671961 8.368213 8.984182 9.751426 6.638088 10.501493 8.588893 11.084107 1.798087 0.000000 2.060996 9.007433 3.797101 7.504560 5.449184 6.548487 5.611847 7.711100 6.892281 7.867699 4.474180 6.841994 4.859099 8.940439 7.411842 9.195218 5.596052 10.100180 6.868005 10.214395 3.318447 7.700454 1.098740 10.040310 4.334787 5.175827 7.537042 5.997677 3.942231 9.105217 8.445226 9.545416 5.421356 11.035734 7.585349 11.218855 1.817489 1.817108 0.000000 9.007509 2.060995 7.504037 3.797103 6.548775 5.449372 7.711483 5.612081 7.868107 6.892631 6.842281 4.474175 8.940853 4.859203 9.195679 7.412207 10.100644 5.596190 10.214884 6.868279 7.700329 3.318448 10.040144 1.098741 7.537600 5.997992 4.334725 5.175691 9.105596 3.942148 9.545879 8.445649 11.036208 5.421383 11.219372 7.585630 10.185684 9.891019 10.964273 0.000000 8.170545 2.132156 7.081690 2.719460 5.643295 4.790296 6.712124 5.069040 6.959299 6.192074 5.871759 4.136575 7.830759 4.688802 8.230300 6.839865 8.955150 5.529783 9.132963 6.568577 6.983637 2.731448 9.371019 1.102626 6.365621 5.025386 4.422396 4.866492 7.975497 4.052121 8.656798 7.789080 9.838091 5.644562 10.121228 7.361666 9.641856 9.325071 10.186174 1.817490 0.000000 7.996480 2.132976 6.660140 2.712083 6.072090 5.254504 7.365572 5.861774 7.846147 7.159395 5.964323 4.139325 8.411720 5.524065 9.212742 7.973228 9.674869 6.554662 10.035890 7.726360 6.777844 2.732536 9.016874 1.102756 6.571847 4.964613 4.353424 4.541088 8.368484 4.671825 9.751700 8.984409 10.501822 6.638019 11.084444 8.588997 9.324772 8.764409 9.891182 1.817107 1.798086 0.000000 C20H18O4 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,13,14,11,12,9,10,7,8,5,6,21,22,3,4,1,2/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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:42OOO1O1C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s6;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s1s3s11;s2s4s12;s1;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2542873 0.2169588 0.1315123 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= 16290 NPrTT= 83994 LenC2= 14153 LenP2D= 44536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.70D-05 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 268 268 268 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.08954917229 -1071.97941007268 0.110139099610 -1072.32022498615 -0.340814913469 -1072.26105216998 0.059172816166 -1072.43054496408 -0.169492794099 -1072.47963678285 -0.049091818772 -1072.48016947346 -0.000532690604 -1072.48056295214 -0.000393478680 -1072.48058564764 -0.000022695508 -1072.48064121746 -0.000055569818 -1072.48063948614 0.000001731324 -1072.48064212937 -0.000002643232 -1072.48064211045 0.000000018919 -1072.48064224554 -0.000000135087 -1072.48064225182 -0.000000006283 -1072.48064225215 -0.000000000331 -1072.48064225217 -0.000000000022 -1072.48064225223 -0.000000000052 -1072.48064225 18 1.067267087865e+03 -6.455089606700e+03 2.338568574360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271947. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 8.75D+02 1.91D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.71D+02 2.39D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.54D-01 8.62D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.30D-04 2.00D-03. 94 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 4.88D-08 1.62D-05. 13 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.12D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.98D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.412 -0.007 258.158 42.356 -0.011 136.597 650.066 -0.018 486.092 149.251 -0.038 265.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5031.700S 2018-03-12T20:27:39.000+01:00 -18.81378 -18.81377 -18.76496 -18.76496 -10.03355 -10.03354 -9.95339 -9.95339 -9.92436 -9.92400 -9.91939 -9.91925 -9.91901 -9.91898 -9.91322 -9.91321 -9.90733 -9.90731 -9.90640 -9.90640 -9.90604 -9.90603 -9.90308 -9.90307 -1.01265 -1.01242 -0.93446 -0.93421 -0.80685 -0.77163 -0.75703 -0.71571 -0.71109 -0.68957 -0.67832 -0.66236 -0.65575 -0.64039 -0.62092 -0.57110 -0.55717 -0.54944 -0.52508 -0.51122 -0.50931 -0.48226 -0.47321 -0.45230 -0.44974 -0.43881 -0.43230 -0.43191 -0.42363 -0.42214 -0.41548 -0.41487 -0.39716 -0.38928 -0.38205 -0.38187 -0.37637 -0.37578 -0.37247 -0.36173 -0.35448 -0.34643 -0.34212 -0.33395 -0.32807 -0.31930 -0.31825 -0.31686 -0.31000 -0.30793 -0.28969 -0.28251 -0.27647 -0.26283 -0.26251 -0.25566 -0.24104 -0.23009 -0.23009 -0.20376 -0.19155 -0.07634 -0.06504 -0.04922 -0.04778 -0.03076 -0.00410 0.02486 0.03618 0.04011 0.08301 0.08968 0.09015 0.09400 0.10517 0.11438 0.11957 0.12696 0.13104 0.13207 0.13371 0.13510 0.13898 0.15307 0.15901 0.15956 0.16174 0.16384 0.17181 0.17710 0.17893 0.18345 0.18463 0.19402 0.20157 0.20724 0.21103 0.21872 0.22739 0.23121 0.23487 0.23526 0.24510 0.24671 0.25145 0.25443 0.26204 0.26594 0.26824 0.27118 0.27282 0.28571 0.28943 0.29364 0.29959 0.30247 0.31757 0.31831 0.32017 0.32800 0.33445 0.33464 0.34654 0.35325 0.35942 0.36298 0.36905 0.37071 0.37099 0.37983 0.38142 0.38436 0.39256 0.39551 0.41104 0.41165 0.41990 0.42247 0.43000 0.43302 0.43766 0.43825 0.44631 0.45859 0.47089 0.47350 0.48169 0.48673 0.49342 0.49727 0.51334 0.52368 0.53133 0.53667 0.54262 0.54696 0.56722 0.58055 0.58359 0.59667 0.61885 0.61926 0.62796 0.63796 0.64212 0.66157 0.66905 0.67670 0.69051 0.69316 0.71464 0.73274 0.73559 0.74677 0.77251 0.77526 0.80103 0.82399 0.83179 0.83440 0.83444 0.84499 0.84878 0.86249 0.87844 0.88004 0.92075 0.94797 0.96055 0.97500 0.97876 0.98965 0.99121 1.00113 1.00128 1.01949 1.03117 1.03302 1.04582 1.04956 1.06085 1.07877 1.09366 1.09417 1.09987 1.12615 1.13772 1.16289 1.16637 1.19549 1.21849 1.22010 1.24115 1.25385 1.31006 1.31428 1.32211 1.33042 1.36078 1.41975 1.42137 1.46988 1.48636 1.52754 1.66470 1.66498 1.70228 1.73557 22.25881 22.43480 22.45561 22.47153 22.49983 22.49990 22.51016 22.56807 22.59641 22.63210 22.63688 22.65073 22.67541 22.68310 22.70063 22.73199 22.76268 22.78514 22.80337 22.84771 41.48919 41.49822 41.53683 41.54640 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 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 -0.266934 -0.266943 -0.245558 -0.245552 0.109269 0.109342 0.280088 0.280051 0.187208 0.187208 -0.764671 -0.764678 -0.408872 -0.408878 -0.385759 -0.385762 -0.282546 -0.282544 -0.266673 -0.266670 0.289658 0.289648 -0.506212 -0.506214 0.263664 0.317884 0.263677 0.317897 0.270580 0.270600 0.227382 0.227382 0.229060 0.229060 0.229371 0.229371 0.246207 0.243530 0.233298 0.233297 0.246205 0.243530 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.266934 -0.266943 -0.245558 -0.245552 0.109269 0.109342 0.280088 0.280051 0.187208 0.187208 -0.183123 -0.183103 -0.138291 -0.138278 -0.158377 -0.158380 -0.053486 -0.053484 -0.037302 -0.037299 0.289658 0.289648 0.216823 0.216818 0.00000 1.85797255e-04 1.79443494e-01 -2.21255795e-04 3.26411821e+02 -7.49136265e-03 2.58157638e+02 4.23555891e+01 -1.10086712e-02 1.36596591e+02 -7.2208 -3.6702 -0.0011 -0.0003 0.0006 4.7573 20.8314 23.8524 40.1444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7578 23.8499 40.1308 48.1049 51.3607 67.6479 87.5580 88.5869 96.5418 98.9269 139.2823 154.8111 185.4134 193.8717 206.3609 225.9622 260.9564 273.6737 304.9255 311.1850 344.8280 400.7402 405.3371 432.8083 438.8602 453.6210 455.8901 499.2414 533.0922 558.9003 566.0416 578.7180 589.9433 614.6562 633.6820 635.3694 674.5904 723.3945 730.6705 741.5896 769.2494 769.6344 777.7381 813.1081 813.5039 820.1990 841.0957 876.0802 907.4070 926.6971 945.4853 954.6273 960.9534 970.2331 988.3511 989.2489 992.9666 999.6035 1002.5117 1049.0980 1059.3552 1079.0026 1104.8942 1112.9706 1112.9833 1117.6850 1125.7890 1148.7726 1149.0990 1164.8401 1187.1593 1189.7547 1225.1524 1245.2950 1258.3594 1273.7991 1288.8949 1308.1455 1310.3520 1324.5283 1363.9047 1392.0183 1400.7121 1421.0068 1421.1601 1439.3051 1442.2302 1450.2857 1452.2878 1452.3109 1463.2173 1463.2662 1480.9052 1502.9291 1519.9728 1536.7432 1579.1651 1596.4572 1616.8280 1619.8878 1627.8052 1636.1437 3007.1020 3007.2150 3029.0436 3029.6402 3102.6328 3103.4128 3110.6500 3110.6816 3127.9345 3129.6900 3142.4413 3147.4335 3151.8878 3151.9010 3158.3791 3165.3458 3171.3826 3173.3923 5.4718 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