Gaussian 09 GINC-KIMIK2133 CBGUSER 000029218 EM64L-G09RevD.01 3-May-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 256.16879999999986 0 1 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10325.inp" -scrdir="/scratch/" chk=000029218.chk nprocshared=8 mem=31GB #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 000029218 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 19 19 20 7 15 8 16 15 16 7 9 10 21 8 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 17 19 16 18 20 18 39 40 20 41 42 1.4216 1.3616 1.4317 1.3683 1.2212 1.2383 1.5311 1.5301 1.5271 1.0975 1.5311 1.5301 1.5272 1.0974 1.097 1.0972 1.0966 1.0968 1.0953 1.0953 1.0949 1.0951 1.0951 1.0954 1.0952 1.0954 1.0949 1.0951 1.0951 1.0954 1.4848 1.3799 1.3799 1.4542 1.3949 1.3949 1.3951 1.0859 1.0869 1.395 1.0859 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 7 7 7 9 9 10 8 8 8 11 11 12 1 1 1 5 5 23 2 2 2 6 6 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 15 15 17 16 16 18 1 1 3 2 2 4 13 13 18 14 14 17 13 13 20 14 14 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 9 10 21 10 21 21 11 12 22 12 22 22 5 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 19 19 18 20 20 3 13 13 4 14 14 18 39 39 17 40 40 20 41 41 19 42 42 116.06 116.8694 111.3562 110.4207 108.5178 110.3341 107.3657 108.7435 111.3625 110.4183 108.5011 110.333 107.363 108.7601 109.9209 108.9651 109.408 109.6456 110.2187 108.6544 109.9113 108.7051 109.1451 109.8232 110.3999 108.8221 110.7159 111.2298 111.213 107.9799 107.5189 108.0315 110.8139 110.7948 111.3157 107.7329 108.0059 108.0392 110.7206 111.2218 111.1934 107.9789 107.531 108.0446 110.8151 110.795 111.3132 107.7306 108.0124 108.036 118.8808 118.9187 122.2004 119.9683 120.0203 120.0114 125.9772 110.7655 123.2573 123.9716 111.5798 124.4486 118.894 121.7724 119.3333 119.9976 121.1886 118.8138 118.9086 122.4949 118.5912 119.988 122.5461 117.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 16 16 16 8 8 9 9 9 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 9 9 9 21 21 21 11 11 11 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 11 11 11 22 22 22 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 39 39 13 13 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 7 7 7 15 15 8 8 8 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 5 23 24 3 13 6 25 26 4 14 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 25 26 2 25 26 2 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 3 1 3 18 39 18 39 20 41 20 41 2 4 2 4 17 40 17 40 19 42 19 42 14 40 14 40 14 42 14 42 179.9937 59.8173 -58.8464 0.0131 -179.9372 179.9975 59.7702 -58.7917 -0.0016 -179.9395 60.8638 -179.3731 -59.8083 -176.1995 -56.4365 63.1283 -57.1017 62.6613 -177.7739 179.7909 59.7272 -60.7366 56.8046 -63.2591 176.2772 -61.5511 178.3852 57.9214 178.242 58.7098 -61.5387 -58.2273 -177.7595 61.9919 59.2813 -60.2509 179.5005 60.8663 -179.5863 -59.5888 -176.1958 -56.6483 63.3492 -57.0893 62.4581 -177.5444 179.8649 59.8046 -60.657 56.8781 -63.1822 176.3562 -61.4954 178.4443 57.9827 178.233 58.7027 -61.5403 -58.2307 -177.761 61.996 59.2839 -60.2464 179.5106 149.947 -30.0049 -30.1599 149.8882 179.9174 -0.2933 0.028 179.8173 -179.9233 -0.7793 -0.0339 179.1101 179.9469 0.0094 -0.0568 -179.9943 179.9809 0.0399 -0.0154 -179.9563 -179.9869 0.1854 0.0094 -179.8183 -0.0028 179.9395 -179.7974 0.145 0.0147 179.851 -179.163 0.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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= 13530 NPrTT= 68382 LenC2= 10738 LenP2D= 33209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.27D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00340 0.00357 0.00365 0.00376 0.00395 0.00407 0.00508 0.01302 0.01367 0.01893 0.01940 0.02118 0.02132 0.02157 0.02157 0.02191 0.02215 0.02242 0.02259 0.02312 0.03650 0.03683 0.04631 0.04678 0.04956 0.04993 0.05219 0.05324 0.05441 0.05468 0.05472 0.05505 0.05516 0.05537 0.05583 0.05590 0.05614 0.05616 0.05947 0.05985 0.11168 0.11388 0.13619 0.13671 0.14330 0.15952 0.15987 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16016 0.16033 0.16054 0.16103 0.16372 0.16475 0.16888 0.17033 0.21807 0.22002 0.22026 0.22818 0.23909 0.24296 0.24964 0.24990 0.25025 0.25106 0.25206 0.25504 0.28607 0.29341 0.29411 0.29517 0.29726 0.29906 0.30388 0.32663 0.33948 0.33967 0.34012 0.34022 0.34079 0.34093 0.34189 0.34198 0.34201 0.34209 0.34213 0.34223 0.34228 0.34229 0.34240 0.34260 0.34346 0.34743 0.35191 0.35269 0.35335 0.35969 0.36262 0.39661 0.41650 0.42613 0.43447 0.46342 0.46500 0.48864 0.50202 0.51686 0.52157 0.88366 0.92449 RFO step: Lambda=-5.52839396D-08. 1 2 3 0.00168995 0.00000187 0.00000000 0.00000098 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.82122 2.63622 2.82128 2.63631 2.37496 2.37488 2.89982 2.92041 2.92538 2.09522 2.89989 2.92033 2.92535 2.09524 2.08989 2.09149 2.08992 2.09147 2.08874 2.09242 2.08589 2.08739 2.09010 2.09189 2.08878 2.09240 2.08586 2.08737 2.09011 2.09188 2.82412 2.68265 2.68234 2.82424 2.68262 2.68229 2.65637 2.06847 2.06846 2.66038 2.06571 2.06570 2.02449 2.02411 1.94667 1.90167 1.87757 1.94533 1.89627 1.89440 1.94679 1.90155 1.87760 1.94542 1.89621 1.89434 1.88059 1.88742 1.89358 1.95653 1.95361 1.89013 1.88086 1.88721 1.89346 1.95656 1.95372 1.89003 1.93310 1.93148 1.93930 1.88170 1.89036 1.88602 1.92718 1.94994 1.93717 1.88369 1.87847 1.88489 1.93280 1.93154 1.93947 1.88168 1.89042 1.88606 1.92716 1.94993 1.93732 1.88354 1.87851 1.88487 2.05876 2.13161 2.09281 2.05869 2.13160 2.09289 2.14545 1.95775 2.17998 2.14541 1.95785 2.17993 2.09558 2.06974 2.11786 2.09555 2.06969 2.11794 2.09482 2.07997 2.10840 2.09472 2.07998 2.10848 -3.09430 1.07055 -0.97593 0.00322 -3.13854 -3.09162 1.07316 -0.97302 0.00366 -3.13781 1.09938 -3.10912 -0.98114 -3.02894 -0.95426 1.17372 -0.97846 1.09622 -3.05899 -3.09787 1.09942 -0.99595 1.05545 -1.03045 -3.12582 -1.03118 -3.11708 1.07074 3.12560 1.02904 -1.07589 -1.00192 -3.09849 1.07977 1.08581 -1.01075 -3.11568 1.09817 -3.11040 -0.98246 -3.03005 -0.95544 1.17251 -0.97969 1.09492 -3.06032 -3.09962 1.09786 -0.99771 1.05372 -1.03200 -3.12757 -1.03286 -3.11857 1.06905 3.12512 1.02876 -1.07623 -1.00228 -3.09864 1.07955 1.08540 -1.01097 -3.11595 -3.13525 0.00617 0.00602 -3.13575 3.14082 -0.00064 -0.00045 3.14127 -3.14056 0.00238 0.00070 -3.13955 -3.13631 0.00541 0.00539 -3.13608 -3.14159 0.00004 -0.00010 3.14153 -3.14135 0.00177 0.00035 -3.13972 0.00015 -3.14147 -3.14157 -0.00001 -0.00065 3.13939 3.13958 -0.00357 0.00007 0.00001 0.00007 0.00000 -0.00010 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00008 -0.00003 0.00007 -0.00005 -0.00003 0.00001 -0.00001 0.00003 0.00006 0.00009 0.00005 0.00008 -0.00020 -0.00017 -0.00026 -0.00023 -0.00003 -0.00001 0.00003 0.00005 0.00006 0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00007 -0.00009 -0.00004 -0.00004 -0.00007 -0.00007 0.00034 0.00009 0.00032 0.00004 -0.00013 -0.00007 -0.00007 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00009 -0.00005 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00010 -0.00007 -0.00004 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00004 -0.00001 -0.00012 -0.00007 -0.00001 0.00018 0.00006 -0.00011 -0.00008 -0.00003 0.00005 0.00012 0.00008 -0.00009 -0.00010 -0.00006 -0.00015 -0.00025 -0.00004 0.00001 0.00015 0.00026 -0.00007 -0.00021 -0.00008 -0.00002 0.00014 0.00022 0.00003 0.00003 0.00005 -0.00002 -0.00008 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00004 0.00001 0.00002 0.00006 -0.00001 -0.00001 -0.00009 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00008 -0.00002 -0.00005 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00005 -0.00009 -0.00002 0.00009 -0.00006 0.00003 0.00011 -0.00014 0.00310 0.00332 0.00317 -0.00008 0.00003 0.00127 0.00145 0.00135 -0.00035 -0.00028 0.00037 -0.00003 0.00043 0.00035 -0.00005 0.00041 0.00044 0.00004 0.00050 0.00042 0.00041 0.00036 0.00027 0.00026 0.00022 0.00043 0.00042 0.00038 -0.00071 -0.00063 -0.00067 -0.00067 -0.00059 -0.00063 -0.00086 -0.00077 -0.00082 0.00025 -0.00007 0.00031 0.00025 -0.00006 0.00031 0.00029 -0.00002 0.00035 0.00023 0.00019 0.00012 0.00010 0.00006 -0.00002 0.00029 0.00025 0.00018 -0.00054 -0.00048 -0.00049 -0.00045 -0.00039 -0.00041 -0.00067 -0.00061 -0.00062 -0.00094 -0.00083 -0.00086 -0.00076 0.00010 0.00010 0.00003 0.00003 -0.00010 -0.00016 -0.00002 -0.00008 -0.00052 -0.00045 -0.00058 -0.00051 -0.00008 -0.00010 -0.00003 -0.00005 0.00009 0.00005 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00006 0.00009 2.82156 2.63630 2.82160 2.63635 2.37483 2.37481 2.89976 2.92041 2.92540 2.09520 2.89986 2.92033 2.92533 2.09522 2.08986 2.09140 2.08986 2.09140 2.08874 2.09242 2.08590 2.08738 2.09010 2.09186 2.08879 2.09238 2.08586 2.08737 2.09011 2.09184 2.82422 2.68258 2.68230 2.82421 2.68258 2.68228 2.65639 2.06845 2.06846 2.66043 2.06568 2.06568 2.02437 2.02404 1.94666 1.90185 1.87762 1.94523 1.89619 1.89436 1.94684 1.90167 1.87768 1.94533 1.89611 1.89428 1.88043 1.88718 1.89353 1.95654 1.95376 1.89040 1.88079 1.88699 1.89338 1.95654 1.95385 1.89026 1.93313 1.93151 1.93935 1.88168 1.89028 1.88602 1.92714 1.94995 1.93720 1.88363 1.87851 1.88490 1.93281 1.93160 1.93946 1.88167 1.89033 1.88609 1.92714 1.94994 1.93734 1.88349 1.87855 1.88486 2.05876 2.13160 2.09283 2.05877 2.13158 2.09284 2.14547 1.95771 2.18000 2.14543 1.95782 2.17993 2.09557 2.06977 2.11785 2.09559 2.06974 2.11785 2.09479 2.08005 2.10834 2.09475 2.08009 2.10834 -3.09120 1.07386 -0.97276 0.00315 -3.13851 -3.09035 1.07461 -0.97167 0.00331 -3.13809 1.09975 -3.10915 -0.98072 -3.02859 -0.95430 1.17413 -0.97803 1.09626 -3.05849 -3.09745 1.09983 -0.99558 1.05572 -1.03018 -3.12560 -1.03075 -3.11665 1.07112 3.12489 1.02841 -1.07656 -1.00260 -3.09908 1.07914 1.08495 -1.01153 -3.11650 1.09842 -3.11047 -0.98215 -3.02980 -0.95550 1.17282 -0.97940 1.09490 -3.05996 -3.09939 1.09805 -0.99760 1.05381 -1.03194 -3.12758 -1.03257 -3.11832 1.06922 3.12458 1.02829 -1.07672 -1.00274 -3.09903 1.07915 1.08472 -1.01157 -3.11658 -3.13619 0.00533 0.00515 -3.13651 3.14093 -0.00054 -0.00042 3.14130 -3.14066 0.00221 0.00068 -3.13963 -3.13683 0.00496 0.00481 -3.13658 3.14151 -0.00007 -0.00013 3.14148 -3.14126 0.00182 0.00038 -3.13972 0.00015 -3.14146 -3.14158 0.00000 -0.00065 3.13942 3.13963 -0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000012 0.007125 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056748e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 19 19 20 7 15 8 16 15 16 7 9 10 21 8 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 17 19 16 18 20 18 39 40 20 41 42 1.4929 1.395 1.493 1.3951 1.2568 1.2567 1.5345 1.5454 1.548 1.1087 1.5346 1.5454 1.548 1.1088 1.1059 1.1068 1.1059 1.1068 1.1053 1.1073 1.1038 1.1046 1.106 1.107 1.1053 1.1072 1.1038 1.1046 1.106 1.107 1.4945 1.4196 1.4194 1.4945 1.4196 1.4194 1.4057 1.0946 1.0946 1.4078 1.0931 1.0931 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 7 7 7 9 9 10 8 8 8 11 11 12 1 1 1 5 5 23 2 2 2 6 6 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 15 15 17 16 16 18 1 1 3 2 2 4 13 13 18 14 14 17 13 13 20 14 14 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 9 10 21 10 21 21 11 12 22 12 22 22 5 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 19 19 18 20 20 3 13 13 4 14 14 18 39 39 17 40 40 20 41 41 19 42 42 115.9949 115.973 111.5362 108.9579 107.5766 111.4595 108.6483 108.541 111.5431 108.9506 107.5785 111.4644 108.6447 108.5377 107.7497 108.1414 108.4939 112.1009 111.9334 108.2967 107.7652 108.1291 108.4875 112.1028 111.9397 108.291 110.7586 110.6657 111.1136 107.8133 108.3099 108.0611 110.4193 111.7233 110.9916 107.9273 107.6283 107.9965 110.7411 110.6693 111.1237 107.8121 108.3129 108.0631 110.4183 111.7229 111.0002 107.9187 107.6309 107.9949 117.9585 122.1324 119.909 117.9541 122.1319 119.9139 122.9254 112.1707 124.9039 122.9229 112.1765 124.9007 120.0679 118.5875 121.3446 120.0662 118.5846 121.3493 120.0241 119.1734 120.8024 120.0188 119.1741 120.8071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 16 16 16 8 8 9 9 9 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 9 9 9 21 21 21 11 11 11 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 11 11 11 22 22 22 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 13 13 39 39 13 13 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 7 7 7 15 15 8 8 8 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 5 23 24 3 13 6 25 26 4 14 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 25 26 2 25 26 2 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 3 1 3 18 39 18 39 20 41 20 41 2 4 2 4 17 40 17 40 19 42 19 42 14 40 14 40 14 42 14 -177.2905 61.3377 -55.9166 0.1847 -179.8251 -177.1369 61.4873 -55.75 0.2097 -179.7833 62.9899 -178.1392 -56.2155 -173.5457 -54.6748 67.2489 -56.0619 62.809 -175.2673 -177.4948 62.9923 -57.0635 60.4727 -59.0403 -179.096 -59.0824 -178.5954 61.3489 179.0839 58.9594 -61.644 -57.406 -177.5306 61.8661 62.2126 -57.9119 -178.5153 62.9205 -178.2129 -56.2906 -173.6092 -54.7426 67.1797 -56.1322 62.7344 -175.3433 -177.5949 62.9027 -57.1647 60.3734 -59.129 -179.1964 -59.1783 -178.6807 61.2519 179.0563 58.9437 -61.6633 -57.4265 -177.5392 61.8538 62.1886 -57.9241 -178.531 -179.6366 0.3533 0.3447 -179.6654 179.9559 -0.0367 -0.0258 179.9815 -179.9409 0.1363 0.04 -179.8827 -179.6971 0.3101 0.3088 -179.6839 180.0003 0.0021 -0.0056 179.9962 -179.9863 0.1014 0.0198 -179.8925 0.0086 -179.9932 -179.9989 -0.0008 -0.0371 179.8738 179.8845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718416 0.000000 2.301972 7.219534 0.000000 7.230101 2.301978 7.087078 0.000000 2.418346 8.698008 4.227754 9.481171 0.000000 8.707377 2.426333 9.480083 4.227640 10.410720 0.000000 1.421552 8.132159 2.718932 8.622058 1.531133 10.078868 0.000000 8.142252 1.431656 8.621319 2.718822 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12.731171 3.825054 3.836544 4.381507 1.787617 0.000000 4.175490 11.011000 5.195726 11.573654 2.202187 12.885820 2.778213 12.490202 2.834600 1.106981 12.618337 14.413400 6.497109 9.185207 5.163174 10.646055 7.643611 8.909405 6.869986 8.257156 3.101973 12.413760 3.083894 2.653571 12.872127 12.996869 3.206788 2.632825 3.840767 1.784983 1.790327 0.000000 9.385502 3.937637 10.508109 5.973571 10.852034 2.195409 10.768291 3.507956 10.583627 12.326665 1.105337 2.817463 8.109714 6.025124 9.395575 5.262177 8.325141 7.393448 6.886381 5.723281 10.220712 2.511851 11.176075 11.442696 4.371895 3.825690 10.798972 11.354135 9.586041 12.563819 12.652104 13.028524 0.000000 9.331487 3.415589 10.106775 4.953864 11.063526 2.195936 10.755501 2.830539 10.987833 12.538122 1.107249 2.807216 7.752683 5.431496 9.112830 4.485159 7.714622 6.656215 6.731777 5.484977 10.447069 3.098427 11.031286 11.421011 3.837123 2.627959 11.350635 11.737051 10.005828 12.907263 12.747755 13.224325 1.787885 0.000000 7.765622 2.606850 8.774347 4.681511 9.393411 2.199087 9.175348 2.790521 9.247179 10.880420 1.103788 3.521390 6.391357 4.374121 7.690296 3.806145 6.596521 5.720195 5.222604 4.057915 8.792411 2.530295 9.532316 9.847341 3.824433 3.102610 9.583012 10.006830 8.259622 11.216529 11.155008 11.561197 1.790758 1.789483 0.000000 11.071890 4.625902 11.945648 6.196688 12.715633 2.193082 12.516208 3.477929 12.283360 14.240167 2.789501 1.104591 9.506574 7.019363 10.907037 5.869382 9.463757 8.314623 8.398502 7.076306 12.228491 2.527163 13.009337 13.035753 3.760246 3.842229 12.561063 12.907971 11.216477 14.531288 14.650317 14.821730 2.597251 3.128026 3.811725 0.000000 10.864124 4.104025 11.457694 5.189126 12.707306 2.210685 12.338630 2.766637 12.245725 14.253979 3.527296 1.106039 9.067854 6.411738 10.519328 5.110670 8.818993 7.572232 8.125332 6.749336 12.352975 2.519773 12.854870 12.730192 2.529762 3.211529 12.648307 12.747456 11.153450 14.649145 14.686457 14.725568 3.824271 3.837129 4.381569 1.787514 0.000000 11.011814 4.175496 11.573804 5.193885 12.885871 2.202275 12.491098 2.778365 12.617423 14.413560 2.834678 1.106975 9.185409 6.496694 10.646423 5.162266 8.908842 7.642670 8.257776 6.870412 12.413785 3.102009 12.874758 12.996737 3.084945 2.653111 13.025336 13.224679 11.560303 14.821374 14.726373 14.979086 3.205399 2.633750 3.841349 1.784998 1.790307 0.000000 4.037807 5.832733 2.543730 4.972882 6.403822 8.275489 5.042562 7.122796 6.796115 7.545891 8.442469 9.603547 2.168045 3.449124 2.668251 4.681422 1.094585 2.185139 3.439657 3.926015 6.585032 8.272301 5.094137 5.040415 7.285274 7.251484 7.833453 6.921425 6.230954 8.508973 7.604620 7.648496 9.373663 8.682039 7.639525 10.458405 9.737854 9.818862 0.000000 5.832635 4.037765 4.973078 2.543497 8.275064 6.403690 7.123015 5.042078 8.442818 9.603536 6.794632 7.545325 3.449179 2.167997 4.681477 2.668129 2.185185 1.094580 3.925968 3.439640 8.270448 6.586602 7.285582 7.252553 5.094446 5.038295 9.372562 8.685194 7.638718 10.458029 9.737475 9.819735 7.832962 6.916965 6.230887 8.508617 7.604804 7.646827 2.544533 0.000000 2.412961 4.839515 4.019682 5.856189 4.173293 6.687120 3.818929 6.303049 4.113632 5.708756 6.469787 8.225764 2.173111 3.445282 2.764710 4.726605 3.442452 3.924684 1.093128 2.180129 3.892401 6.328607 4.396131 4.430529 6.802114 6.829751 4.777665 4.785915 3.201679 6.239572 6.098299 6.233886 7.012377 7.087097 5.445305 8.699716 8.599787 8.749163 4.331304 5.019051 0.000000 4.839342 2.413133 5.856285 4.019651 6.685746 4.174571 6.302713 3.819337 6.468134 8.224423 4.114644 5.710012 3.445376 2.173087 4.726620 2.764723 3.924715 3.442459 2.180172 1.093119 6.326654 3.894441 6.802974 6.828901 4.395720 4.431235 7.008523 7.087245 5.443646 8.697834 8.598678 8.748065 4.780516 4.785084 3.202630 6.241183 6.099562 6.234825 5.019089 4.331249 2.527423 0.000000 0.6564657 0.1048865 0.0926190 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= 231 231 231 231 231 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 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= 13530 NPrTT= 68382 LenC2= 10548 LenP2D= 32511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.135677663920 -922.097647695579 0.038029968341 -922.422202946203 -0.324555250624 -922.346946059120 0.075256887083 -922.581046295137 -0.234100236017 -922.622436682664 -0.041390387528 -922.623199581084 -0.000762898419 -922.623795818385 -0.000596237302 -922.623848529663 -0.000052711277 -922.623854939324 -0.000006409661 -922.623919643358 -0.000064704034 -922.623919760925 -0.000000117568 -922.623919777261 -0.000000016336 -922.623919829668 -0.000000052407 -922.623919846684 -0.000000017016 -922.623919847190 -0.000000000506 -922.623919847228 -0.000000000038 -922.623919847247 -0.000000000018 -922.623919847 18 9.194579271291e+02 -5.117622542895e+03 1.793195564429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27659327e-01 -1.62177934e+00 -5.18747319e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017214170 -0.016116487 -0.005189651 -0.013670744 -0.016161874 0.004419427 -0.035192208 0.036856581 0.010950980 0.019588361 0.020808957 -0.006382333 0.005570548 -0.003309272 0.003536224 -0.006286577 -0.002887893 -0.004062077 -0.033368586 -0.008976658 -0.003114308 0.025554161 -0.006154536 0.003170361 0.004399408 -0.002006972 0.000240209 -0.002175002 0.003709527 -0.003032827 -0.004486305 -0.002065828 -0.000276273 0.002189602 0.003797656 0.003340414 -0.035925949 -0.005814508 0.000706072 -0.000142552 -0.005268625 0.001095657 0.039865456 -0.010991692 -0.005667810 -0.003880269 0.000840448 0.000020074 0.013160305 0.020704851 -0.004443256 -0.003433496 0.016463769 -0.003783174 0.017556455 -0.020035312 0.003642330 -0.008855606 -0.017818327 0.005706526 0.002349324 0.001096020 -0.007315702 -0.002235023 0.000585508 0.007562959 -0.004077933 0.006207472 -0.002050839 -0.003944089 0.002705347 0.005928124 0.004214482 0.006234823 0.002416316 0.003734965 0.003229463 -0.005787954 -0.002199109 -0.005993990 -0.001364120 -0.002703489 0.001056820 0.007161457 0.006412139 0.000496652 0.000570948 -0.001471408 -0.005498802 -0.001289371 -0.004791164 0.004534904 -0.004294230 -0.002982074 0.001019528 0.006558557 0.002363106 -0.006216675 0.001053454 0.002510640 0.001463821 -0.006961486 -0.006346819 0.000719211 -0.000894490 0.001434194 -0.005626216 0.000941230 0.004800815 0.004285919 0.004548242 0.002934634 0.001385376 -0.006485204 -0.006011844 0.002628172 0.000660148 0.006872806 0.001814347 -0.001094903 -0.006246564 -0.001685404 -0.000526863 0.007701239 -0.000016102 -0.000212840 0.039865456 0.010188641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.644954188241 -922.644972270504 -0.000018082264 -922.644972123970 0.000000146534 -922.644972299532 -0.000000175562 -922.644972315865 -0.000000016333 -922.644972317499 -0.000000001634 -922.644972317770 -0.000000000271 -922.644972317750 0.000000000020 -922.644972317781 -0.000000000032 -922.644972318 9 9.180697657121e+02 -5.057469819239e+03 1.764110496613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -18.808419 -18.808418 -18.761708 -18.761699 -10.032040 -10.032022 -9.954606 -9.954593 -9.938726 -9.938705 -9.925160 -9.924839 -9.923287 -9.922960 -9.914751 -9.914746 -9.892643 -9.892642 -9.885505 -9.885500 -1.009414 -1.009395 -0.931458 -0.931305 -0.800572 -0.744157 -0.739805 -0.718169 -0.693959 -0.654863 -0.636465 -0.620588 -0.620584 -0.594253 -0.564187 -0.534119 -0.519361 -0.511209 -0.508390 -0.488219 -0.458727 -0.439886 -0.439728 -0.429785 -0.415684 -0.404579 -0.402624 -0.397418 -0.395585 -0.392506 -0.388925 -0.387382 -0.371097 -0.365227 -0.351055 -0.350565 -0.346757 -0.340350 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13239 0.85929 0.94803 0.90518 1.03710 1.12671 1.25490 0.24760 0.31549 0.46549 1.13239 0.85929 0.94805 0.90523 1.03666 1.12732 1.25466 0.24710 0.31625 0.46522 1.13253 0.85915 0.97556 0.85975 1.23842 1.11944 1.01630 0.37224 0.29399 0.38270 1.13253 0.85915 0.97555 0.85974 1.23893 1.11866 1.01660 0.37273 0.29319 0.38298 1.17433 0.81417 0.72602 0.54414 0.86985 0.85312 0.89163 0.04533 0.06608 0.09676 1.17433 0.81417 0.72601 0.54419 0.86974 0.85249 0.89236 0.04525 0.06406 0.09893 1.17446 0.81410 0.75018 0.61801 0.65798 0.93888 0.97397 0.01538 0.08660 0.21674 1.17446 0.81410 0.75017 0.61803 0.65790 0.93898 0.97392 0.01521 0.08664 0.21691 1.17426 0.81435 0.72532 0.68952 0.92614 0.90873 0.86896 0.23108 0.20508 0.14533 1.17426 0.81433 0.72427 0.69705 0.86162 0.92215 0.91891 0.13109 0.23312 0.21994 1.17426 0.81435 0.72533 0.68949 0.92621 0.90780 0.86983 0.23121 0.20365 0.14654 1.17426 0.81433 0.72428 0.69702 0.86161 0.92222 0.91887 0.13109 0.23328 0.21976 1.17437 0.81388 0.75623 0.47199 0.88624 0.93455 0.78175 -0.05887 -0.22326 0.23057 1.17437 0.81388 0.75623 0.47203 0.88622 0.93455 0.78174 -0.05876 -0.22341 0.23060 1.17460 0.81384 0.80328 0.23387 0.91712 0.80200 0.73471 0.06168 0.10130 0.17121 1.17460 0.81384 0.80328 0.23393 0.91695 0.80224 0.73462 0.06167 0.10126 0.17120 1.17439 0.81398 0.75358 0.57190 0.93126 0.94312 0.73357 0.06414 0.13975 0.22065 1.17439 0.81398 0.75358 0.57189 0.93115 0.94329 0.73352 0.06380 0.14022 0.22049 1.17439 0.81397 0.75286 0.56980 0.92915 0.94176 0.73700 0.04270 0.14459 0.22633 1.17439 0.81397 0.75286 0.56978 0.92926 0.94158 0.73709 0.04310 0.14406 0.22650 0.51465 0.27051 0.51465 0.27052 0.51334 0.25574 0.51126 0.26616 0.51335 0.25577 0.51125 0.26610 0.51104 0.27512 0.50960 0.28715 0.50988 0.25403 0.51034 0.26690 0.51080 0.27277 0.50940 0.28111 0.51104 0.27519 0.50960 0.28713 0.50988 0.25403 0.51035 0.26690 0.51080 0.27279 0.50940 0.28108 0.50956 0.21514 0.50956 0.21513 0.51161 0.21846 0.51162 0.21845 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 H H H H H H H H H H H H H H H H H H H H H H -0.292159 -0.292160 -0.250090 -0.250076 -0.081435 -0.081537 -0.246288 -0.246317 -0.688768 -0.696748 -0.688661 -0.696719 0.232548 0.232548 0.186395 0.186414 -0.346332 -0.346323 -0.332556 -0.332588 0.214844 0.214828 0.230916 0.222575 0.230881 0.222655 0.213834 0.203259 0.236088 0.222762 0.216423 0.209495 0.213775 0.203272 0.236084 0.222755 0.216410 0.209523 0.275300 0.275312 0.269924 0.269938 0.00000 2.17150601e-03 -1.66523261e+00 1.91409198e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0055 -4.2326 0.0487 4.2329 -101.5700 -124.1036 -120.4452 0.0435 1.0613 0.1535 13.8029 -8.7307 -5.0722 0.0435 1.0613 0.1535 0.3409 37.7346 8.7853 -0.3807 -82.8350 3.6621 0.0959 21.3401 3.2776 -7.7108 -11923.0817 -1978.1556 -334.6796 -5.2598 -9.1357 -7.5466 7.4028 -22.4722 8.2845 -2597.0111 -2146.0254 -409.3400 7.1771 -15.0314 -1.6413 0 -922.6449723 2.125E-9 2.561E-5 10.2621256,-6.4910354,-3.7710902,0.0323682,0.7890735,0.1141167 C01 [X(C16H22O4)] 0.0021715 -1.6652326 0.0191409 @ 0.000079302 -0.000022102 -0.000010058 -0.000074251 -0.000003227 0.000010091 0.000050336 -0.000081469 0.000006591 -0.000023311 -0.000036966 -0.000000269 0.000012868 0.000027902 -0.000010341 -0.000005143 0.000024565 0.000013770 -0.000116203 0.000020441 0.000002019 0.000105812 0.000018175 -0.000004441 -0.000009449 0.000007812 -0.000007729 -0.000008882 -0.000008454 0.000016970 0.000012589 0.000007490 -0.000000558 -0.000000217 -0.000007519 -0.000016583 0.000057819 0.000010196 0.000006408 0.000007989 0.000021999 0.000003758 -0.000081633 0.000094989 0.000001986 0.000015887 0.000036548 -0.000005999 -0.000029419 -0.000014088 -0.000004880 0.000013962 -0.000029310 0.000000900 -0.000045863 -0.000001584 -0.000005858 0.000035615 0.000015644 -0.000000585 -0.000002356 -0.000006280 0.000008406 0.000004755 -0.000008315 -0.000008466 0.000019234 -0.000011339 -0.000000849 0.000020292 -0.000009495 -0.000005892 -0.000018788 -0.000011805 -0.000003651 -0.000017262 -0.000007432 0.000004819 0.000003707 -0.000001646 -0.000000869 0.000001449 -0.000003924 -0.000003181 0.000000532 -0.000005293 0.000002806 0.000003150 0.000002836 -0.000007413 -0.000000903 -0.000001634 0.000000641 0.000002846 -0.000005962 -0.000008269 -0.000004213 -0.000000569 -0.000000234 -0.000001495 -0.000004086 0.000002762 0.000001484 -0.000005176 0.000002595 -0.000001864 0.000002637 0.000005606 0.000000581 -0.000001206 -0.000000245 -0.000003967 -0.000004202 0.000008524 0.000004956 -0.000001860 0.000001258 -0.000008522 0.000003357 0.000003130 0.000013568 0.000005092 0.000005493 -0.000014994 -0.000004740 -0.000002164 256.16879999999986 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029218 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12451.inp" -scrdir="/scratch/" chk=000029218-Freq.chk nprocshared=8 mem=31GB #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 000029218 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 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 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 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 (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| 0.000115 0.000027 0.007365 0.002181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.226178e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.6445660626 244 568 244 75 75 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 0 256.16879999999986 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.962588 0.000000 2.330560 7.443078 0.000000 7.442809 2.330539 7.176396 0.000000 2.445484 9.008078 4.250714 9.774218 0.000000 9.009180 2.445781 9.775208 4.250277 10.797858 0.000000 1.492923 8.454951 2.747509 8.884296 1.534521 10.476699 0.000000 8.454997 1.492958 8.884421 2.747022 10.475697 1.534556 9.947131 0.000000 2.961363 8.802426 4.903271 9.735902 1.545415 10.457582 2.546398 10.228187 0.000000 3.809873 10.539062 5.166317 11.234546 1.548046 12.333434 2.508920 12.010255 2.556408 0.000000 8.804206 2.961074 9.736826 4.901222 10.458527 1.545372 10.230158 2.546497 10.257476 11.954770 0.000000 10.540003 3.810063 11.235225 5.165562 12.333406 1.548028 12.011091 2.508820 11.953796 13.870591 2.556432 0.000000 2.398536 5.044388 2.441783 5.124251 4.832082 7.341197 3.776201 6.510969 5.082035 6.201065 7.330027 8.814042 0.000000 5.044144 2.398713 5.124301 2.441771 7.340202 4.832622 6.510817 3.776209 7.329312 8.813287 5.081548 6.201380 2.828154 0.000000 1.395026 6.514247 1.256776 6.581047 3.739674 8.762278 2.449601 7.990273 4.233883 4.950764 8.677448 10.255278 1.494458 4.321949 0.000000 6.514071 1.395073 6.581155 1.256734 8.761247 3.739730 7.990168 2.449378 8.676320 10.254494 4.232665 4.950608 4.322013 1.494524 5.815107 0.000000 3.701080 4.846267 2.887787 4.292579 6.143966 7.275363 4.943409 6.198246 6.416511 7.433742 7.418370 8.646308 1.419596 2.447581 2.497586 3.796331 0.000000 4.846120 3.701185 4.292697 2.887669 7.274794 6.144276 6.198343 4.943206 7.418531 8.646081 6.415743 7.433705 2.447615 1.419582 3.796332 2.497574 1.405689 0.000000 2.777324 4.185314 3.714461 4.888725 4.929705 6.285999 4.269660 5.677683 4.950728 6.431663 6.197236 7.804237 1.419432 2.448683 2.550435 3.832932 2.457543 2.831681 0.000000 4.185121 2.777514 4.888822 3.714425 6.284834 4.930727 5.677441 4.269899 6.196185 7.803201 4.951273 6.432564 2.448771 1.419408 3.832936 2.550466 2.831722 2.457571 1.407813 0.000000 2.619913 8.680571 4.637612 9.598853 1.108741 10.354981 2.147471 10.123386 2.171037 2.171938 9.875380 11.893817 4.851501 7.166968 3.957229 8.536898 6.209976 7.238487 4.743810 6.029670 0.000000 8.682093 2.620883 9.600804 4.638843 10.355093 1.108752 10.124558 2.147535 9.874562 11.893852 2.170962 2.171888 7.168998 4.853400 8.538755 3.958694 7.240400 6.211795 6.031696 4.745832 9.959041 0.000000 2.116611 8.870509 2.726039 9.163155 2.203366 10.939159 1.105922 10.356807 3.521464 2.734667 10.602575 12.476476 4.097252 6.851317 2.721896 8.331083 5.126143 6.423759 4.739341 6.121436 2.529923 10.684452 0.000000 2.121792 8.884926 2.654906 9.150175 2.201921 10.979075 1.106767 10.370597 2.793842 2.835774 10.869063 12.490035 4.081505 6.847173 2.688486 8.329295 5.092020 6.399334 4.752933 6.134773 3.089511 10.587369 1.793464 0.000000 8.869088 2.116491 9.162440 2.727514 10.936497 2.203430 10.355132 1.105936 10.598851 12.473974 3.521571 2.735105 6.850762 4.097357 8.330181 2.722515 6.423473 5.126208 6.120781 4.738970 10.681722 2.529529 10.818899 10.673579 0.000000 8.885608 2.121731 9.150221 2.651845 10.979067 2.202024 10.371490 1.106757 10.867999 12.490296 2.794653 2.835152 6.847189 4.080725 8.329531 2.686880 6.398546 5.090722 6.135172 4.753135 10.587252 3.089648 10.676262 10.828336 1.793404 0.000000 3.937132 9.381531 5.975092 10.505327 2.195651 10.848696 3.507968 10.764107 1.105314 2.818472 10.581156 12.323372 6.024290 8.107191 5.262495 9.392494 7.392960 8.323800 5.721014 6.883378 2.511571 10.217416 4.372002 3.825456 11.170231 11.439523 0.000000 3.417452 9.331455 4.958584 10.108209 2.195939 11.063914 2.831105 10.755041 1.107264 2.806415 10.989058 12.538386 5.434526 7.754333 4.488804 9.113892 6.659779 7.717473 5.486609 6.732842 3.098452 10.447562 3.837152 2.627904 11.029055 11.421385 1.787892 0.000000 2.606325 7.763511 4.682061 8.772646 2.199007 9.392569 2.789470 9.173079 1.103803 3.521305 9.247494 10.879560 4.373724 6.389974 3.806223 7.688555 5.719809 6.595667 4.056989 5.221213 2.530874 8.791816 3.823845 3.100086 9.528146 9.845867 1.790718 1.789485 0.000000 4.625636 11.070350 6.197379 11.944472 2.193119 12.715041 3.478015 12.514779 2.789306 1.104602 12.283738 14.239610 7.018803 9.505372 5.869414 10.905736 8.314391 9.463171 7.075054 8.397004 2.527403 12.227834 3.760057 3.842572 13.006226 13.035505 2.598210 3.126574 3.811952 0.000000 4.103671 10.863653 5.188887 11.457074 2.210702 12.707933 2.766905 12.338441 3.527288 1.106033 12.247286 14.254596 6.410964 9.067039 5.110184 10.518693 7.571733 8.818438 6.748299 8.124331 2.519761 12.353581 2.529523 3.212668 12.853092 12.731170 3.825054 3.836544 4.381506 1.787617 0.000000 4.175491 11.011000 5.195726 11.573653 2.202187 12.885820 2.778214 12.490202 2.834600 1.106982 12.618337 14.413400 6.497109 9.185206 5.163174 10.646056 7.643611 8.909406 6.869985 8.257156 3.101973 12.413760 3.083894 2.653571 12.872127 12.996868 3.206788 2.632825 3.840767 1.784982 1.790327 0.000000 9.385503 3.937637 10.508110 5.973571 10.852034 2.195408 10.768291 3.507957 10.583627 12.326665 1.105337 2.817463 8.109715 6.025125 9.395576 5.262177 8.325142 7.393449 6.886382 5.723282 10.220712 2.511851 11.176075 11.442697 4.371895 3.825690 10.798972 11.354136 9.586041 12.563819 12.652104 13.028524 0.000000 9.331487 3.415590 10.106775 4.953865 11.063526 2.195936 10.755502 2.830539 10.987833 12.538122 1.107249 2.807216 7.752683 5.431496 9.112831 4.485158 7.714622 6.656215 6.731777 5.484978 10.447070 3.098428 11.031286 11.421012 3.837123 2.627959 11.350635 11.737052 10.005828 12.907263 12.747755 13.224326 1.787885 0.000000 7.765622 2.606850 8.774347 4.681511 9.393411 2.199086 9.175348 2.790521 9.247179 10.880420 1.103788 3.521390 6.391357 4.374121 7.690297 3.806144 6.596522 5.720195 5.222604 4.057916 8.792411 2.530295 9.532316 9.847342 3.824433 3.102609 9.583012 10.006831 8.259621 11.216529 11.155008 11.561197 1.790759 1.789483 0.000000 11.071890 4.625902 11.945648 6.196689 12.715633 2.193082 12.516208 3.477929 12.283360 14.240167 2.789501 1.104591 9.506574 7.019364 10.907038 5.869383 9.463758 8.314624 8.398503 7.076307 12.228491 2.527163 13.009338 13.035754 3.760247 3.842229 12.561062 12.907972 11.216477 14.531288 14.650317 14.821730 2.597251 3.128026 3.811725 0.000000 10.864124 4.104025 11.457694 5.189126 12.707305 2.210686 12.338629 2.766637 12.245724 14.253979 3.527295 1.106039 9.067854 6.411739 10.519328 5.110669 8.818993 7.572232 8.125332 6.749336 12.352975 2.519773 12.854870 12.730192 2.529762 3.211529 12.648306 12.747456 11.153449 14.649144 14.686456 14.725568 3.824270 3.837129 4.381568 1.787515 0.000000 11.011814 4.175496 11.573804 5.193886 12.885871 2.202275 12.491097 2.778365 12.617423 14.413559 2.834678 1.106974 9.185409 6.496695 10.646424 5.162266 8.908843 7.642670 8.257776 6.870412 12.413785 3.102009 12.874758 12.996737 3.084946 2.653111 13.025335 13.224679 11.560303 14.821373 14.726372 14.979085 3.205398 2.633749 3.841349 1.784998 1.790307 0.000000 4.037807 5.832733 2.543730 4.972882 6.403822 8.275489 5.042561 7.122796 6.796115 7.545891 8.442469 9.603547 2.168046 3.449124 2.668252 4.681423 1.094585 2.185139 3.439657 3.926015 6.585033 8.272301 5.094137 5.040415 7.285273 7.251484 7.833453 6.921426 6.230954 8.508973 7.604620 7.648496 9.373663 8.682039 7.639525 10.458405 9.737854 9.818862 0.000000 5.832635 4.037765 4.973078 2.543496 8.275064 6.403691 7.123015 5.042078 8.442818 9.603537 6.794632 7.545325 3.449180 2.167997 4.681477 2.668130 2.185185 1.094580 3.925968 3.439641 8.270449 6.586603 7.285582 7.252554 5.094446 5.038294 9.372562 8.685195 7.638719 10.458029 9.737475 9.819735 7.832963 6.916965 6.230887 8.508617 7.604804 7.646827 2.544533 0.000000 2.412961 4.839516 4.019682 5.856189 4.173292 6.687120 3.818928 6.303050 4.113632 5.708756 6.469788 8.225764 2.173111 3.445283 2.764710 4.726606 3.442453 3.924685 1.093129 2.180129 3.892401 6.328607 4.396131 4.430529 6.802114 6.829751 4.777665 4.785915 3.201678 6.239571 6.098298 6.233885 7.012377 7.087098 5.445306 8.699716 8.599787 8.749163 4.331305 5.019052 0.000000 4.839342 2.413134 5.856285 4.019652 6.685745 4.174571 6.302712 3.819338 6.468133 8.224422 4.114644 5.710013 3.445376 2.173088 4.726621 2.764723 3.924716 3.442460 2.180172 1.093119 6.326654 3.894442 6.802974 6.828901 4.395720 4.431235 7.008523 7.087245 5.443645 8.697833 8.598677 8.748065 4.780517 4.785084 3.202630 6.241184 6.099562 6.234825 5.019089 4.331250 2.527423 0.000000 C16H22O4 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 0 256.16879999999986 AuxInfo=1/0/N:9,10,11,12,17,19,18,20,7,8,5,6,13,14,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:42OOO1O1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s5;s6;s6;;;s1s3s13;s2s4s14;s13;s14s17;s13;s14s19;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6564656 0.1048865 0.0926190 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= 13530 NPrTT= 68382 LenC2= 10548 LenP2D= 32511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.174469036867 -922.065338708691 0.109130328176 -922.415198115783 -0.349859407092 -922.328201881446 0.086996234337 -922.598377771618 -0.270175890172 -922.643817576111 -0.045439804493 -922.644507155845 -0.000689579734 -922.644959122176 -0.000451966331 -922.644988148257 -0.000029026081 -922.644970201363 0.000017946894 -922.644969912662 0.000000288701 -922.644970543096 -0.000000630434 -922.644970684811 -0.000000141715 -922.644970743680 -0.000000058869 -922.644970744648 -0.000000000968 -922.644970744799 -0.000000000151 -922.644970744832 -0.000000000033 -922.644970744832 0.000000000000 -922.644970745 18 9.180697723449e+02 -5.057469820927e+03 1.764110511775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 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= 29890 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086423. 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= 29890 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= 1.27D-14 1.00D-09 XBig12= 4.71D+02 1.70D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.14D+02 3.42D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.85D-01 1.23D-01. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.53D-04 2.43D-03. 67 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.08D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.26D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 9.02D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.011 0.011 189.806 7.919 -0.003 116.399 433.127 0.017 382.419 11.505 -0.014 182.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.600S Wed May 3 09:35:08 2017 -18.80842 -18.80842 -18.76171 -18.76170 -10.03204 -10.03202 -9.95461 -9.95459 -9.93872 -9.93870 -9.92516 -9.92484 -9.92329 -9.92296 -9.91475 -9.91475 -9.89264 -9.89264 -9.88550 -9.88550 -1.00941 -1.00939 -0.93146 -0.93131 -0.80057 -0.74416 -0.73980 -0.71817 -0.69396 -0.65486 -0.63646 -0.62059 -0.62058 -0.59425 -0.56419 -0.53412 -0.51936 -0.51121 -0.50839 -0.48822 -0.45873 -0.43989 -0.43973 -0.42978 -0.41568 -0.40458 -0.40262 -0.39742 -0.39559 -0.39251 -0.38892 -0.38738 -0.37110 -0.36523 -0.35105 -0.35056 -0.34676 -0.34035 -0.33849 -0.32495 -0.32389 -0.31848 -0.31278 -0.30220 -0.30207 -0.29684 -0.29547 -0.28983 -0.28863 -0.26025 -0.25912 -0.24461 -0.24371 -0.23220 -0.23080 -0.10906 -0.05306 -0.04568 0.02412 0.04625 0.04876 0.07789 0.07857 0.09356 0.10450 0.10713 0.11100 0.11305 0.11448 0.11763 0.12006 0.13880 0.13987 0.14112 0.14666 0.15498 0.15642 0.15826 0.16327 0.16564 0.16887 0.17354 0.17531 0.18088 0.18387 0.19128 0.19301 0.19616 0.19915 0.20250 0.20936 0.21382 0.21844 0.22766 0.23189 0.24301 0.24936 0.25598 0.25737 0.27079 0.27240 0.27465 0.27771 0.27847 0.29080 0.29307 0.29728 0.30693 0.31141 0.31651 0.32119 0.33079 0.33359 0.33444 0.34160 0.34578 0.35429 0.35824 0.36501 0.36771 0.37220 0.37422 0.37859 0.38303 0.39490 0.39541 0.40100 0.41628 0.41793 0.42197 0.43806 0.44231 0.44562 0.46682 0.47179 0.47804 0.48779 0.49495 0.49855 0.50026 0.51866 0.54036 0.54553 0.55097 0.60375 0.61451 0.62227 0.64466 0.66530 0.70255 0.70537 0.71300 0.74138 0.74486 0.78438 0.79689 0.81002 0.83369 0.84949 0.85163 0.85468 0.89818 0.90165 0.91684 0.93159 0.93728 0.93965 0.94638 0.94790 0.98652 0.98750 0.99385 1.00043 1.04029 1.04130 1.04470 1.04704 1.05092 1.05770 1.06202 1.07470 1.11048 1.12033 1.12428 1.13111 1.13523 1.13742 1.14647 1.18737 1.20483 1.22800 1.23275 1.23815 1.27340 1.30612 1.30840 1.33618 1.34792 1.41405 1.47622 1.66592 1.67486 1.76598 1.77852 22.26877 22.45476 22.47564 22.47697 22.51746 22.56143 22.58664 22.58914 22.62588 22.62630 22.62808 22.65192 22.65809 22.66071 22.72689 22.77474 41.51121 41.51675 41.55353 41.55928 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 H H H H H H H H H H H H H H H H H H H H H H -0.292160 -0.292172 -0.250092 -0.250077 -0.081462 -0.081481 -0.246294 -0.246320 -0.688766 -0.696738 -0.688682 -0.696740 0.232535 0.232553 0.186402 0.186419 -0.346329 -0.346317 -0.332551 -0.332587 0.214852 0.214814 0.230918 0.222576 0.230882 0.222653 0.213835 0.203259 0.236091 0.222761 0.216424 0.209493 0.213777 0.203275 0.236084 0.222759 0.216409 0.209528 0.275300 0.275310 0.269924 0.269934 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 O O O O C C C C C C C C C C C C C C C C -0.292160 -0.292172 -0.250092 -0.250077 0.133390 0.133333 0.207200 0.207215 -0.035580 -0.048059 -0.035546 -0.048045 0.232535 0.232553 0.186402 0.186419 -0.071030 -0.071007 -0.062627 -0.062653 0.00000 -1.42801149e-04 -1.66533241e+00 -4.82573472e-04 2.90011384e+02 1.05338033e-02 1.89805735e+02 7.91930344e+00 -3.09644369e-03 1.16399166e+02 -7.6523 -3.0074 -0.0001 0.0008 0.0009 8.0639 18.1816 28.7930 31.3404 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 18.1734 28.7616 31.3164 33.2613 44.6041 58.5560 69.2910 75.2542 85.9605 147.4951 154.9973 177.9174 190.6253 196.9595 198.8146 205.7981 232.2583 237.9236 250.3304 270.3022 277.5503 330.9914 340.3210 388.6580 391.1092 407.4128 413.8434 415.4302 467.0202 487.7427 504.7634 537.3396 628.6522 664.5168 678.6225 697.9597 771.1621 777.3812 800.7301 842.1044 847.0785 871.7697 885.6079 886.4453 892.2803 911.8949 912.9734 923.5275 923.8979 960.9991 961.6587 965.5629 965.7680 1001.9930 1010.5861 1013.9427 1062.8218 1071.9507 1114.4720 1135.5240 1135.6489 1151.0070 1151.0596 1181.0628 1189.6100 1189.6175 1230.6785 1232.1402 1233.9292 1252.9284 1295.4498 1296.2675 1301.2266 1340.2556 1340.4004 1364.1044 1364.7169 1377.8911 1377.9176 1386.2405 1397.8580 1397.8969 1408.7007 1461.6852 1461.8090 1468.5597 1468.6310 1473.6664 1473.7710 1480.7708 1480.8212 1489.4214 1489.6968 1492.8742 1568.2853 1610.1190 1619.2220 1622.0286 2973.3725 2973.4005 2976.5756 2976.6218 2988.9962 2989.0729 2996.5954 2996.6806 3060.5741 3060.6411 3065.0738 3065.0945 3074.3562 3074.4254 3080.3122 3080.3720 3088.7295 3088.8308 3153.5276 3165.7025 3171.6770 3185.2832 3.2328 3.2628 3.1903 3.9793 3.5144 5.8500 4.3436 3.8081 6.0916 2.7874 4.1443 2.0800 2.7913 1.2745 1.3656 2.3242 1.1296 1.3286 3.5221 5.4573 4.8273 3.5491 3.2615 2.5684 3.2689 2.8612 2.0314 1.9850 3.9828 5.0932 5.3130 5.4261 7.1293 6.1456 7.4583 3.5299 5.8970 4.9493 4.5602 3.0454 3.5784 1.2969 1.8541 1.7478 1.6485 1.6890 1.6505 1.3724 1.4206 1.6998 1.7313 1.8472 1.8362 1.3650 3.6213 1.3675 7.1355 3.7248 1.4194 2.0873 2.0838 1.7299 1.7306 1.1316 1.7449 1.7455 1.6841 1.2563 1.7973 4.3598 1.3587 1.4035 1.2702 1.4352 1.4440 1.5300 1.5584 1.2167 1.2167 6.3398 1.2256 1.2272 3.8742 1.0680 1.0669 1.0449 1.0448 1.0664 1.0657 1.0480 1.0481 1.0946 1.0595 2.3938 8.5996 10.6851 10.6851 6.7505 1.0359 1.0359 1.0372 1.0372 1.0785 1.0784 1.0616 1.0617 1.1060 1.1059 1.0997 1.0997 1.1009 1.1009 1.0992 1.0992 1.0993 1.0993 1.0884 1.0886 1.0969 1.0971 0.0006 0.0016 0.0018 0.0026 0.0041 0.0118 0.0123 0.0127 0.0265 0.0357 0.0587 0.0388 0.0598 0.0291 0.0318 0.0580 0.0359 0.0443 0.1300 0.2349 0.2191 0.2291 0.2226 0.2286 0.2946 0.2798 0.2050 0.2018 0.5118 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