Gaussian 09 GINC-KIMIK2068 CBGUSER 000114747 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.1675999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21085.inp" -scrdir="/scratch/" chk=000114747.chk nprocshared=4 mem=3GB #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 000114747 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 2 7 8 21 37 22 38 21 22 9 11 13 10 12 14 10 15 16 12 23 24 17 25 26 18 27 28 19 29 20 30 21 31 32 22 33 34 20 35 36 1.4305 1.4802 1.4802 1.3787 0.9943 1.3787 0.9943 1.2077 1.2077 1.5228 1.522 1.5243 1.5228 1.522 1.5243 1.4192 1.3876 1.3876 1.3401 1.0785 1.0785 1.5296 1.1104 1.115 1.5295 1.1149 1.1104 1.4054 1.0884 1.4054 1.0884 1.4971 1.1196 1.1124 1.4971 1.1124 1.1196 1.3948 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 21 22 1 1 1 9 9 11 2 2 2 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 7 7 7 17 17 25 8 8 8 18 18 27 9 9 19 10 10 20 13 13 13 21 21 31 14 14 14 22 22 33 15 15 20 16 16 19 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 37 38 9 11 13 11 13 13 10 12 14 12 14 14 10 15 15 9 16 16 12 23 23 11 24 24 17 25 26 25 26 26 18 27 28 27 28 28 19 29 29 20 30 30 21 31 32 31 32 32 22 33 34 33 34 34 20 35 35 19 36 36 5 17 17 6 18 18 112.1982 112.1991 112.7616 112.7613 105.4323 105.9854 103.1517 107.535 116.6556 116.8336 105.4334 105.9851 103.1476 107.5344 116.654 116.8386 111.7739 127.7125 120.5096 111.7738 127.7124 120.5098 113.4 119.8703 126.7235 113.3993 119.8709 126.7235 111.9906 109.5955 109.51 110.6337 109.3066 105.6002 111.9929 109.5065 109.5997 109.3093 110.6307 105.5972 118.8293 121.3162 119.8544 118.8292 121.3163 119.8544 111.0569 110.1431 111.718 109.6337 110.0377 104.0227 111.0561 111.7148 110.1485 110.0191 109.6553 104.0187 120.6606 119.3855 119.9538 120.6605 119.3855 119.9538 119.6351 109.4473 130.9175 119.636 109.4491 130.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 2 2 2 1 1 1 37 37 38 38 1 1 11 11 13 13 1 1 9 9 13 13 1 1 1 9 9 9 11 11 11 2 2 12 12 14 14 2 2 10 10 14 14 2 2 2 10 10 10 12 12 12 7 7 15 15 7 7 10 10 8 8 9 9 7 7 23 23 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 10 10 30 30 13 13 31 31 32 32 14 14 33 33 34 34 15 15 35 35 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 2 7 7 7 8 8 8 21 21 22 22 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 8 9 11 13 10 12 14 5 17 6 18 10 15 10 15 10 15 12 23 12 23 12 23 17 25 26 17 25 26 17 25 26 9 16 9 16 9 16 11 24 11 24 11 24 18 27 28 18 27 28 18 27 28 8 16 8 16 19 29 19 29 20 30 20 30 8 24 8 24 21 31 32 21 31 32 21 31 32 22 33 34 22 33 34 22 33 34 20 35 20 35 19 36 19 36 3 5 3 5 3 5 4 6 4 6 4 6 16 36 16 36 -0.002 58.1126 -55.729 -179.0372 -58.1091 55.7322 179.0439 1.0296 -179.0927 -1.0109 179.1238 -57.8382 121.4297 54.9198 -125.8123 -171.5841 7.6838 56.4827 -122.6657 -55.901 124.9506 170.6976 -8.4508 55.52 178.693 -65.9042 170.5476 -66.2794 49.1234 -60.2741 62.8989 178.3017 57.8352 -121.433 -54.9227 125.8091 171.576 -7.6922 -56.4814 122.6696 55.9031 -124.9458 -170.6938 8.4573 -55.5332 65.8935 -178.7069 -170.5587 -49.132 66.2676 60.2604 -178.3129 -62.9133 0.0013 179.3294 -179.3265 0.0016 -179.4663 0.4882 -0.2554 179.6991 179.4646 -0.4912 0.2534 -179.7024 -0.0011 -179.0827 179.0776 -0.004 -176.1431 -54.4934 60.5885 61.2721 -177.0782 -61.9963 -54.6019 67.0478 -177.8702 176.2957 -60.463 54.6154 54.7555 177.9968 -66.9247 -61.1147 62.1266 177.2051 0.2547 -179.8724 -179.7005 0.1724 -0.2549 179.8722 179.7015 -0.1714 -173.7917 6.0676 64.2613 -115.8793 -49.5641 130.2953 174.3068 -5.5383 50.0971 -129.748 -63.7253 116.4296 0.0007 179.8728 -179.8715 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 69888 LenC2= 11595 LenP2D= 37167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.30D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00375 0.00433 0.00444 0.00558 0.00804 0.01055 0.01070 0.01150 0.01174 0.01419 0.01640 0.01855 0.01970 0.01973 0.02003 0.02065 0.02091 0.02095 0.02157 0.02160 0.02188 0.03074 0.03502 0.03547 0.03757 0.04158 0.04673 0.04812 0.04852 0.04933 0.05286 0.05369 0.06898 0.08057 0.08479 0.08495 0.09483 0.09503 0.09926 0.11421 0.11757 0.12303 0.12485 0.12816 0.13143 0.13822 0.15348 0.15933 0.15994 0.16000 0.16000 0.16000 0.16005 0.16137 0.18118 0.18933 0.20876 0.21457 0.21861 0.21927 0.21998 0.22269 0.22593 0.22838 0.24550 0.25000 0.25000 0.25347 0.27236 0.27612 0.28390 0.28768 0.29465 0.29690 0.29953 0.31193 0.31601 0.31608 0.32069 0.32082 0.32183 0.32189 0.32350 0.32442 0.32555 0.32573 0.32683 0.33201 0.34849 0.34869 0.34999 0.35075 0.36172 0.36213 0.37634 0.41710 0.43745 0.45668 0.46644 0.47626 0.48397 0.48698 0.49232 0.49339 0.53030 0.95860 1.01062 RFO step: Lambda=-4.56876470D-07. 1 2 3 0.00111331 0.00000155 0.00000000 0.00000133 0.00000035 0.00000035 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.89717 2.94689 2.94685 2.65062 1.88177 2.65060 1.88177 2.36391 2.36392 2.88138 2.87139 2.89519 2.88134 2.87142 2.89519 2.68748 2.65773 2.65773 2.56646 2.06720 2.06721 2.91127 2.09149 2.08614 2.91122 2.08615 2.09148 2.67789 2.06887 2.67789 2.06887 2.86115 2.08983 2.09000 2.86115 2.09005 2.08975 2.66949 2.07015 2.07015 1.92032 1.92030 1.90627 1.90630 1.82455 1.83274 1.80567 1.91399 2.02359 2.03570 1.82462 1.83271 1.80564 1.91399 2.02360 2.03568 1.96774 2.21371 2.10101 1.96776 2.21369 2.10102 1.99221 2.11748 2.17186 1.99216 2.11755 2.17184 1.97953 1.89066 1.90820 1.91939 1.90122 1.86114 1.97950 1.90812 1.89077 1.90131 1.91932 1.86112 2.08151 2.11050 2.09116 2.08151 2.11049 2.09117 1.95006 1.92582 1.96378 1.89580 1.88347 1.84043 1.95007 1.96349 1.92615 1.88327 1.89607 1.84030 2.10051 2.09036 2.09232 2.10050 2.09037 2.09232 2.12814 1.93696 2.21808 2.12817 1.93696 2.21806 -0.00013 1.02445 -0.99021 -3.13314 -1.02427 0.99041 3.13329 0.01645 -3.12242 -0.01606 3.12306 -1.05603 2.04458 0.90106 -2.28152 -3.03129 0.06931 1.03713 -2.04552 -0.91461 2.28592 3.02383 -0.05882 1.01103 -3.13614 -1.11441 2.99713 -1.15004 0.87169 -0.99090 1.14512 -3.11634 1.05602 -2.04464 -0.90108 2.28144 3.03131 -0.06936 -1.03715 2.04548 0.91466 -2.28589 -3.02379 0.05884 -1.01100 1.11449 3.13621 -2.99718 -0.87169 1.15003 0.99087 3.11636 -1.14511 -0.00001 3.10362 -3.10358 0.00005 -3.11686 0.03183 -0.01909 3.12960 3.11686 -0.03189 0.01902 -3.12973 -0.00003 -3.08055 3.08051 -0.00001 -3.09904 -0.98798 1.06218 1.06415 -3.10798 -1.05782 -0.96970 1.14136 -3.09166 3.10164 -1.06004 0.99001 0.97236 3.09386 -1.13928 -1.06147 1.06003 3.11007 0.01905 -3.12277 -3.12956 0.01180 -0.01905 3.12276 3.12963 -0.01175 -3.06626 0.07823 1.08851 -2.05018 -0.89855 2.24594 3.07076 -0.07346 0.90355 -2.24067 -1.08340 2.05557 0.00002 3.14139 -3.14134 0.00003 -0.00010 0.00003 0.00003 0.00016 0.00005 0.00016 0.00005 0.00031 0.00031 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00006 -0.00003 0.00000 0.00006 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 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0.00009 0.00006 0.00014 0.00004 0.00001 0.00010 0.00005 -0.00005 0.00009 -0.00001 0.00034 -0.00021 0.00030 -0.00025 -0.00039 0.00018 -0.00028 0.00029 0.00010 0.00030 -0.00023 -0.00003 -0.00060 -0.00045 -0.00023 -0.00058 -0.00043 -0.00021 -0.00047 -0.00033 -0.00010 0.00039 0.00005 0.00028 0.00027 -0.00006 0.00017 0.00037 0.00003 0.00027 -0.00029 -0.00035 0.00025 0.00019 0.00029 0.00036 -0.00028 -0.00021 -0.00177 -0.00177 -0.00196 -0.00197 -0.00204 -0.00204 0.00136 0.00160 0.00159 0.00183 0.00151 0.00175 -0.00001 -0.00007 0.00006 -0.00001 -0.00088 0.00072 0.00072 0.00038 0.00011 0.00038 0.00011 0.00034 0.00034 -0.00009 -0.00001 -0.00006 -0.00009 -0.00001 -0.00006 0.00003 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00003 -0.00004 -0.00006 -0.00002 -0.00007 -0.00004 0.00005 0.00004 0.00005 0.00004 0.00024 -0.00012 0.00000 0.00024 0.00000 -0.00011 0.00006 0.00002 0.00002 0.00015 0.00014 -0.00041 -0.00041 -0.00018 -0.00022 0.00039 0.00005 -0.00002 -0.00004 -0.00018 -0.00023 0.00037 0.00006 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-0.00001 0.00031 0.00010 0.00042 0.00007 0.00043 -0.00038 -0.00002 -0.00065 -0.00057 -0.00007 -0.00041 -0.00033 0.00017 -0.00049 -0.00042 0.00008 0.00036 -0.00018 0.00034 0.00021 -0.00032 0.00019 0.00012 -0.00042 0.00010 0.00010 0.00013 0.00039 0.00042 -0.00009 -0.00012 -0.00041 -0.00044 -0.00271 -0.00287 -0.00293 -0.00309 -0.00306 -0.00322 0.00217 0.00254 0.00248 0.00284 0.00234 0.00270 -0.00001 0.00002 -0.00004 -0.00001 2.89629 2.94761 2.94756 2.65100 1.88188 2.65098 1.88188 2.36426 2.36427 2.88128 2.87138 2.89514 2.88126 2.87141 2.89513 2.68751 2.65775 2.65775 2.56653 2.06728 2.06729 2.91124 2.09145 2.08607 2.91120 2.08609 2.09144 2.67795 2.06891 2.67794 2.06891 2.86139 2.08971 2.09000 2.86139 2.09004 2.08964 2.66954 2.07017 2.07017 1.92047 1.92044 1.90586 1.90588 1.82437 1.83252 1.80605 1.91403 2.02357 2.03566 1.82445 1.83248 1.80601 1.91404 2.02358 2.03564 1.96783 2.21360 2.10104 1.96785 2.21357 2.10105 1.99227 2.11739 2.17186 1.99223 2.11746 2.17184 1.97955 1.89052 1.90835 1.91929 1.90114 1.86129 1.97952 1.90827 1.89062 1.90122 1.91923 1.86128 2.08147 2.11055 2.09115 2.08147 2.11054 2.09115 1.94997 1.92605 1.96376 1.89578 1.88309 1.84072 1.94998 1.96349 1.92636 1.88291 1.89602 1.84060 2.10051 2.09030 2.09237 2.10051 2.09030 2.09237 2.12793 1.93717 2.21808 2.12796 1.93717 2.21805 -0.00009 1.02435 -0.99020 -3.13317 -1.02422 0.99036 3.13327 0.01624 -3.12277 -0.01600 3.12348 -1.05593 2.04462 0.90085 -2.28179 -3.03154 0.06900 1.03701 -2.04520 -0.91444 2.28653 3.02402 -0.05819 1.01097 -3.13642 -1.11450 2.99709 -1.15029 0.87162 -0.99093 1.14487 -3.11640 1.05590 -2.04466 -0.90088 2.28174 3.03152 -0.06904 -1.03713 2.04515 0.91440 -2.28650 -3.02406 0.05823 -1.01094 1.11456 3.13647 -2.99714 -0.87164 1.15027 0.99088 3.11638 -1.14490 0.00003 3.10355 -3.10348 0.00004 -3.11689 0.03151 -0.01918 3.12922 3.11685 -0.03158 0.01913 -3.12931 0.00004 -3.08012 3.08012 -0.00003 -3.09968 -0.98856 1.06211 1.06374 -3.10832 -1.05765 -0.97019 1.14093 -3.09158 3.10200 -1.06022 0.99034 0.97257 3.09354 -1.13908 -1.06135 1.05961 3.11017 0.01915 -3.12265 -3.12917 0.01222 -0.01914 3.12264 3.12922 -0.01218 -3.06897 0.07536 1.08558 -2.05327 -0.90161 2.24272 3.07292 -0.07092 0.90602 -2.23782 -1.08106 2.05828 0.00001 3.14141 -3.14138 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000037 0.009461 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.405144e-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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 2 7 8 21 37 22 38 21 22 9 11 13 10 12 14 10 15 16 12 23 24 17 25 26 18 27 28 19 29 20 30 21 31 32 22 33 34 20 35 36 1.5331 1.5594 1.5594 1.4026 0.9958 1.4026 0.9958 1.2509 1.2509 1.5248 1.5195 1.5321 1.5247 1.5195 1.5321 1.4222 1.4064 1.4064 1.3581 1.0939 1.0939 1.5406 1.1068 1.1039 1.5406 1.1039 1.1068 1.4171 1.0948 1.4171 1.0948 1.5141 1.1059 1.106 1.5141 1.106 1.1059 1.4126 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 1 21 22 1 1 1 9 9 11 2 2 2 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 7 7 7 17 17 25 8 8 8 18 18 27 9 9 19 10 10 20 13 13 13 21 21 31 14 14 14 22 22 33 15 15 20 16 16 19 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 37 38 9 11 13 11 13 13 10 12 14 12 14 14 10 15 15 9 16 16 12 23 23 11 24 24 17 25 26 25 26 26 18 27 28 27 28 28 19 29 29 20 30 30 21 31 32 31 32 32 22 33 34 33 34 34 20 35 35 19 36 36 5 17 17 6 18 18 110.0261 110.0251 109.2211 109.2227 104.539 105.008 103.4571 109.6634 115.9432 116.6373 104.5433 105.0066 103.4556 109.6634 115.9436 116.6358 112.7434 126.8362 120.3792 112.7442 126.8349 120.3798 114.145 121.3228 124.4382 114.1423 121.3266 124.437 113.4187 108.327 109.332 109.9729 108.9318 106.6354 113.4172 109.3273 108.3332 108.9372 109.9687 106.6342 119.2615 120.9226 119.8147 119.2615 120.9222 119.815 111.7302 110.3411 112.516 108.6214 107.9151 105.4489 111.7309 112.4994 110.3604 107.9037 108.6368 105.4416 120.3501 119.769 119.8809 120.3496 119.7693 119.881 121.9334 110.9795 127.0869 121.935 110.9794 127.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 2 2 2 1 1 1 37 37 38 38 1 1 11 11 13 13 1 1 9 9 13 13 1 1 1 9 9 9 11 11 11 2 2 12 12 14 14 2 2 10 10 14 14 2 2 2 10 10 10 12 12 12 7 7 15 15 7 7 10 10 8 8 9 9 7 7 23 23 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 29 29 10 10 30 30 13 13 31 31 32 32 14 14 33 33 34 34 15 15 35 1 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 2 7 7 7 8 8 8 21 21 22 22 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 8 9 11 13 10 12 14 5 17 6 18 10 15 10 15 10 15 12 23 12 23 12 23 17 25 26 17 25 26 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 288.1675999999998 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15.9412 0.2054 -6987.4852 -2835.7271 -410.5687 -0.1523 -4.1652 0.1002 -30.7577 -8.4415 -45.4075 -1218.6207 -1248.1059 -601.8183 84.4319 -1.9046 0.7674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1675999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533114 0.000000 5.100697 6.500935 0.000000 6.500233 5.099919 10.595721 0.000000 4.887487 6.409632 2.321291 11.145755 0.000000 6.412366 4.890563 11.147769 2.321302 11.217923 0.000000 1.559429 2.533712 4.971597 7.230186 4.395532 6.964529 0.000000 2.533676 1.559404 7.230444 4.971573 6.963883 4.395590 2.601126 0.000000 2.439370 2.851518 6.314732 7.412401 5.326862 6.658496 1.524759 2.454396 0.000000 2.851443 2.439407 7.412519 6.314727 6.657831 5.327249 2.454399 1.524741 1.422155 0.000000 2.442912 2.837201 5.357507 6.564671 5.242341 6.534210 1.519476 2.416898 2.488553 2.850314 0.000000 2.837263 2.442882 6.564611 5.357779 6.535689 5.240099 2.416920 1.519492 2.850331 2.488552 1.358111 0.000000 2.427149 3.813871 3.767201 8.602470 2.873163 8.461015 1.532070 4.126830 2.591538 3.839815 2.596820 3.796073 0.000000 3.813828 2.427104 8.602840 3.767336 8.459996 2.872957 4.126828 1.532068 3.839814 2.591527 3.796043 2.596812 5.645048 0.000000 3.565175 4.131848 6.758880 8.707663 5.306718 7.751212 2.621869 3.778018 1.406413 2.454291 3.702149 4.191572 3.049853 5.035845 0.000000 4.131778 3.565231 8.707788 6.758978 7.750350 5.307102 3.778030 2.621838 2.454299 1.406413 4.191546 3.702116 5.035862 3.049819 2.844673 0.000000 2.882387 4.305264 2.404265 8.744105 2.478191 8.999231 2.568421 4.893751 3.952049 5.010566 3.118192 4.333953 1.540577 6.327023 4.576792 6.318515 0.000000 4.305218 2.882279 8.744576 2.404253 8.997995 2.478176 4.893697 2.568377 5.010525 3.952001 4.333852 3.118114 6.326975 1.540553 6.318464 4.576736 6.670904 0.000000 4.659420 4.886367 8.165707 9.035861 6.631391 7.735153 3.887600 4.334472 2.436073 2.818404 4.806169 5.001769 4.464355 5.282470 1.417080 2.454907 5.985100 6.726381 0.000000 4.886300 4.659493 9.035903 8.165774 7.734330 6.632009 4.334498 3.887573 2.818416 2.436072 5.001766 4.806150 5.282505 4.464318 2.454915 1.417079 6.726443 5.985043 1.412632 0.000000 4.239838 5.727279 1.402647 10.218891 1.250930 10.490975 3.905127 6.356392 5.113324 6.316542 4.542946 5.811356 2.528422 7.809114 5.423442 7.544702 1.514057 8.173234 6.820456 7.757527 0.000000 5.728226 4.240921 10.219875 1.402637 10.490003 1.250934 6.356579 3.905152 6.316780 5.113488 5.810719 4.542036 7.809419 2.528409 7.545008 5.423633 8.173618 1.514054 7.757835 6.820721 9.670734 0.000000 3.261705 3.823260 4.923972 7.193737 5.030560 7.374538 2.287719 3.461876 3.385399 3.892548 1.093917 2.172890 2.809720 4.748209 4.421492 5.189635 2.976532 5.115912 5.591417 5.910170 4.261601 6.576256 0.000000 3.823347 3.261693 7.193554 4.924664 7.376792 5.026474 3.461890 2.287779 3.892563 3.385419 2.172883 1.093922 4.748224 2.809772 5.189657 4.421470 5.116006 2.976515 5.910171 5.591399 6.577190 4.259978 2.595352 0.000000 3.409060 4.658861 4.059709 9.282806 2.867727 9.054970 2.153725 4.663269 2.880083 4.200995 2.886246 4.154842 1.106768 6.192922 3.035202 5.284100 2.182459 6.974025 4.410509 5.361287 2.790458 8.449077 2.858224 5.023850 0.000000 2.665007 4.090439 4.055420 9.109891 2.731062 8.828589 2.164647 4.585063 2.775570 4.078728 3.522585 4.575887 1.103935 6.055909 2.875763 5.112425 2.166935 6.825975 4.220708 5.165937 2.730475 8.258603 3.881908 5.600928 1.772897 0.000000 4.090302 2.664939 9.110375 4.055274 8.826357 2.734376 4.584998 2.164593 4.078655 2.775493 4.575811 3.522552 6.055840 1.103945 5.112322 2.875684 6.825950 2.166991 5.165822 4.220613 8.257818 2.731734 5.600867 3.881955 6.667149 6.280714 0.000000 4.658887 3.409060 9.283043 4.060335 9.055097 2.863760 4.663362 2.153801 4.201086 2.880165 4.154920 2.886320 6.193017 1.106763 5.284181 3.035217 6.974169 2.182380 5.361334 4.410526 8.449232 2.789154 5.023955 2.858333 6.577081 6.667304 1.772887 0.000000 3.921806 4.806124 6.204167 9.582830 4.499499 8.759342 2.897021 4.635387 2.181526 3.452281 4.077693 4.844004 2.736098 5.991954 1.094797 3.939393 4.246506 7.184283 2.179315 3.443935 4.817897 8.479302 4.598315 5.848903 2.527618 2.392990 6.110900 6.284799 0.000000 4.806071 3.921865 9.583016 6.204376 8.758362 4.499587 4.635388 2.896978 3.452284 2.181523 4.843938 4.077611 5.991965 2.736048 3.939394 1.094797 7.184329 4.246446 3.443932 2.179317 8.478966 4.818018 5.848838 4.598237 6.284696 6.111014 2.392963 2.527544 5.034054 0.000000 2.480161 3.857784 2.674752 8.215287 3.151380 8.593574 2.804948 4.762545 4.198311 5.072009 3.404898 4.396398 2.186510 6.077074 4.969702 6.395237 1.105893 6.262213 6.322480 6.929582 2.141185 7.724685 3.466746 5.176869 3.101168 2.544949 6.499745 6.861182 4.779197 7.177117 0.000000 3.330643 4.535952 2.580504 8.496489 3.196993 8.921466 2.870856 4.932486 4.338514 5.255327 2.841652 4.058915 2.213936 6.309933 5.115370 6.615187 1.105978 6.517764 6.506705 7.146612 2.132075 8.022068 2.359397 4.649602 2.562880 3.107758 6.964419 6.873657 4.880366 7.412984 1.760056 0.000000 4.533983 3.328813 8.494621 2.582409 8.919323 3.195512 4.930650 2.869629 5.253920 4.337489 4.057120 2.840130 6.307974 2.213730 6.613883 5.114823 6.515677 1.106005 7.145640 6.506087 8.020007 2.131943 4.647839 2.358325 6.871732 6.962539 3.107722 2.563359 7.411529 4.880232 6.188275 6.182735 0.000000 3.859191 2.481234 8.217835 2.672637 8.592990 3.153112 4.764118 2.806061 5.073188 4.199146 4.398169 3.406568 6.078711 2.186703 6.396262 4.970050 6.264035 1.105850 6.930263 6.322858 7.725708 2.141350 5.178755 3.468429 6.862784 6.501243 2.544469 3.101265 7.178279 4.779175 5.696945 6.192408 1.759959 0.000000 5.597058 5.930181 8.696381 10.107480 6.943723 8.736057 4.792006 5.429245 3.428834 3.913844 5.763323 6.051174 5.126617 6.357507 2.179384 3.445755 6.658849 7.813095 1.095478 2.176587 7.311963 8.814013 6.466863 6.951212 4.947314 4.756341 6.192704 6.398927 2.505344 4.345442 7.062514 7.238690 8.238364 8.009459 0.000000 5.930119 5.597138 10.107528 8.696515 8.735148 6.944291 5.429271 4.791978 3.913855 3.428835 6.051162 5.763290 6.357544 5.126577 3.445761 2.179386 7.813158 6.658794 2.176588 1.095477 8.813676 7.312229 6.951202 6.466827 6.398878 6.192827 4.756261 4.947303 4.345443 2.505352 8.008814 8.239317 7.238314 7.062666 2.504165 0.000000 5.974384 7.413213 0.995789 11.580769 2.395265 12.112125 5.808108 8.149605 7.073668 8.240473 6.268533 7.507243 4.490946 9.544419 7.376668 9.495109 3.271879 9.722225 8.763527 9.723603 1.969433 11.197842 5.817062 8.151563 4.670008 4.639863 10.022086 10.219945 6.713142 10.407526 3.574634 3.511478 9.486749 9.185240 9.200916 10.775923 0.000000 7.413285 5.974453 11.581261 0.995787 12.110445 2.395309 8.149551 5.808117 8.240538 7.073767 7.506952 6.268251 9.544359 4.491038 9.495216 7.376859 9.722133 3.271883 9.723774 8.763746 11.197261 1.969442 8.151167 5.816656 10.219731 10.022210 4.640305 4.669876 10.407609 6.713377 9.183407 9.488677 3.512669 3.573346 10.776113 9.201189 12.564349 0.000000 0.4224259 0.1509319 0.1166131 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 69888 LenC2= 11530 LenP2D= 36827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.87D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.80324335819 -1068.80090133027 0.002342027928 -1069.08971283291 -0.288811502645 -1068.91954767850 0.170165154407 -1069.19765460212 -0.278106923621 -1069.22141191312 -0.023757310999 -1069.22210855887 -0.000696645751 -1069.22224880357 -0.000140244692 -1069.22225580538 -0.000007001817 -1069.22234402652 -0.000088221141 -1069.22234671081 -0.000002684288 -1069.22234593624 0.000000774569 -1069.22234752639 -0.000001590146 -1069.22234759202 -0.000000065626 -1069.22234759471 -0.000000002696 -1069.22234759485 -0.000000000140 -1069.22234759488 -0.000000000027 -1069.22234759485 0.000000000030 -1069.22234759 18 1.065447536794e+03 -6.084977296613e+03 2.158370161583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62517668e-03 1.33662720e-01 -1.12516190e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042542473 0.015174818 0.023965689 0.042406192 0.015179673 0.024204674 0.000818118 0.030895810 -0.003270698 -0.000859839 0.030924401 -0.002983423 -0.037632438 -0.058473197 0.013674755 0.037695557 -0.058534533 0.013219876 -0.007034871 -0.014041760 -0.017038439 0.007127727 -0.014049474 -0.016970947 0.002715792 0.007241744 -0.001732907 -0.002708762 0.007249730 -0.001744675 -0.014701018 -0.001850379 0.002806304 0.014695222 -0.001838895 0.002884355 -0.004472480 -0.010321300 0.002593374 0.004471080 -0.010316506 0.002521627 -0.008035691 -0.001643661 0.001393830 0.008029952 -0.001644660 0.001441716 0.013185803 0.001826487 0.001252231 -0.013196585 0.001798803 0.001237523 -0.007754840 -0.008540767 0.000878805 0.007750784 -0.008541433 0.000922773 0.026835875 0.042916390 -0.011036175 -0.026874406 0.042954686 -0.010705324 -0.004086217 0.005357298 -0.008753042 0.004134805 0.005352084 -0.008730683 0.002260524 0.001850565 0.000609661 0.002713248 0.003383492 -0.004508113 -0.002682191 0.003368074 -0.004503437 -0.002273345 0.001858123 0.000615194 -0.004480819 0.000331427 0.000107672 0.004478913 0.000333156 0.000130329 -0.006229007 -0.004423350 -0.004654384 -0.004562393 -0.001458411 0.002934078 0.004533882 -0.001451357 0.002922787 0.006273016 -0.004403347 -0.004647835 -0.001605322 -0.003796008 0.000021863 0.001604870 -0.003795795 0.000030698 0.000652639 -0.004433963 0.000484245 -0.000651301 -0.004437962 0.000426022 0.058534533 0.015082487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.24469506073 -1069.24472728336 -0.000032222631 -1069.24472333911 0.000003944256 -1069.24472819186 -0.000004852758 -1069.24472828849 -0.000000096628 -1069.24472832126 -0.000000032767 -1069.24472832324 -0.000000001985 -1069.24472832332 -0.000000000075 -1069.24472832334 -0.000000000018 -1069.24472832 9 1.064276531404e+03 -6.031617513939e+03 2.132505820314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.816132 -18.816126 -18.813920 -18.813916 -18.774365 -18.774351 -10.045612 -10.045602 -9.983048 -9.983017 -9.925749 -9.925740 -9.924226 -9.923950 -9.923736 -9.923231 -9.920270 -9.920263 -9.916702 -9.916688 -9.915521 -9.915212 -1.022897 -1.022886 -0.992242 -0.942937 -0.942924 -0.838084 -0.807657 -0.764522 -0.733060 -0.731670 -0.696010 -0.690250 -0.655551 -0.648653 -0.594902 -0.587491 -0.557852 -0.555011 -0.535762 -0.522451 -0.491814 -0.469895 -0.467466 -0.462280 -0.457166 -0.439070 -0.436309 -0.428974 -0.419180 -0.418860 -0.408401 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57.406529 57.410182 57.410022 57.398053 57.383728 57.387028 57.406197 57.392770 57.399830 57.412863 57.387478 105.854152 105.854425 105.841401 105.842864 105.842821 105.843978 1.064276531404D+03 PT3953.800S Wed Oct 4 03:55:13 2017 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.163766 -0.163730 -0.419103 -0.419029 -0.203547 -0.203553 0.126255 0.126247 0.348936 0.348876 -0.284347 -0.284503 -0.533660 -0.533465 -0.432125 -0.432103 -0.518925 -0.519130 -0.241963 -0.241962 0.163452 0.163438 0.256808 0.256822 0.225895 0.252027 0.251808 0.226058 0.258305 0.258316 0.301113 0.255728 0.255839 0.301151 0.232752 0.232752 0.376163 0.376173 0.00000 -18.77435 -10.04561 -10.04560 -9.98305 -9.98302 -9.92575 -9.92574 -9.92423 -9.92395 -9.92374 -9.92323 -9.92027 -9.92026 -9.91670 -9.91669 -9.91552 -9.91521 -1.02290 -1.02289 -0.99224 -0.94294 -0.94292 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13287 0.85870 0.99352 0.95574 0.77972 1.32398 1.13246 0.20612 0.42858 0.36133 1.13287 0.85870 0.99352 0.95575 0.77934 1.32395 1.13288 0.20551 0.42856 0.36192 1.13238 0.85936 0.95507 0.89069 1.06676 1.11262 1.26335 0.27487 0.34595 0.51225 1.13238 0.85936 0.95507 0.89069 1.06705 1.11250 1.26319 0.27516 0.34582 0.51203 1.13254 0.85916 0.97767 0.85473 1.20862 1.14991 1.01589 0.34142 0.32035 0.37156 1.13254 0.85916 0.97767 0.85474 1.20832 1.15001 1.01609 0.34129 0.32030 0.37173 1.17448 0.81356 0.73665 0.66658 0.89226 0.86015 0.76368 -0.03012 0.00220 0.00809 1.17448 0.81356 0.73664 0.66662 0.89144 0.86015 0.76450 -0.03025 0.00207 0.00825 1.17434 0.81376 0.75284 0.39035 0.91664 0.89914 0.78796 -0.12960 -0.14650 0.19782 1.17434 0.81376 0.75284 0.39035 0.91662 0.89914 0.78798 -0.12908 -0.14652 0.19735 1.17440 0.81402 0.75242 0.51718 0.93583 0.81180 0.85150 0.06698 0.20685 0.13498 1.17440 0.81402 0.75242 0.51720 0.93609 0.81179 0.85124 0.06767 0.20691 0.13435 1.17422 0.81415 0.71874 0.69387 0.85631 0.88183 0.94902 0.08963 0.10201 0.23736 1.17422 0.81415 0.71874 0.69383 0.85636 0.88184 0.94896 0.08963 0.10201 0.23731 1.17436 0.81400 0.75003 0.57408 0.94698 0.91263 0.76203 0.19337 0.03564 0.25065 1.17436 0.81400 0.75003 0.57409 0.94696 0.91263 0.76204 0.19330 0.03563 0.25073 1.17419 0.81414 0.72265 0.66107 0.85180 0.90182 0.94683 0.08437 0.11819 0.23717 1.17419 0.81414 0.72266 0.66104 0.85194 0.90183 0.94668 0.08455 0.11818 0.23711 1.17441 0.81411 0.75439 0.53758 0.91875 0.93067 0.75421 0.00276 0.11261 0.24135 1.17441 0.81411 0.75439 0.53758 0.91872 0.93067 0.75424 0.00265 0.11261 0.24146 1.17471 0.81392 0.80880 0.25067 0.92003 0.78623 0.70582 0.12821 0.05161 0.18629 1.17471 0.81392 0.80880 0.25066 0.91987 0.78628 0.70593 0.12828 0.05154 0.18631 0.51333 0.24358 0.51333 0.24359 0.50798 0.26422 0.50896 0.23649 0.50898 0.23664 0.50796 0.26411 0.51705 0.22833 0.51704 0.22833 0.50106 0.20102 0.50742 0.24056 0.50741 0.24050 0.50109 0.20099 0.51552 0.25434 0.51552 0.25434 0.47284 0.14860 0.47284 0.14860 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173034 -0.173008 -0.413288 -0.413248 -0.231849 -0.231845 0.112466 0.112535 0.343249 0.343216 -0.265968 -0.266097 -0.517125 -0.517037 -0.413787 -0.413769 -0.512244 -0.512325 -0.240842 -0.240847 0.173702 0.173691 0.243088 0.243087 0.227799 0.254549 0.254381 0.227934 0.254627 0.254629 0.297915 0.252023 0.252096 0.297920 0.230139 0.230140 0.378563 0.378563 0.00000 3.13304737e-03 2.14672797e-01 -1.14074049e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0080 0.5456 -2.8995 2.9504 -122.9215 -118.1604 -128.9554 0.0167 0.0709 -2.7119 0.4243 5.1853 -5.6096 0.0167 0.0709 -2.7119 -0.1834 -64.9406 1.3713 -0.0277 127.9535 -3.8982 0.0309 16.4645 11.4748 0.1990 -7178.3604 -2761.6806 -400.3777 -0.2758 -6.2700 0.0225 -16.5184 -9.3943 -13.6431 -1364.1817 -1321.2836 -580.9064 78.9904 -2.4338 0.4710 0 -1069.2447283 8.81E-9 6.63E-5 0.3154492,3.8551635,-4.1706127,0.012445,0.0527328,-2.0162571 C01 [X(C16H16O6)] 0.003133 0.2146728 -1.1407405 @ 0.000142977 0.000014273 0.000013025 -0.000141585 0.000014181 0.000013369 -0.000013090 0.000176997 0.000001209 0.000013769 0.000176837 -0.000002009 -0.000211792 -0.000225103 0.000017174 0.000211687 -0.000224879 0.000018497 -0.000048947 -0.000001150 0.000036989 0.000049661 -0.000002702 0.000036817 0.000016553 -0.000010236 -0.000002068 -0.000016828 -0.000010899 -0.000003821 0.000014889 -0.000008808 -0.000024034 -0.000015273 -0.000004827 -0.000021879 -0.000038640 -0.000060124 -0.000006083 0.000037691 -0.000059853 -0.000005411 -0.000019035 0.000029050 -0.000011161 0.000018887 0.000028815 -0.000011441 0.000142435 -0.000002077 0.000017864 -0.000142971 -0.000001568 0.000011744 0.000013193 -0.000015111 0.000014381 -0.000013548 -0.000015191 0.000014468 0.000217939 0.000109355 -0.000026923 -0.000218234 0.000108629 -0.000020287 -0.000017959 0.000012543 -0.000006543 0.000018330 0.000012446 -0.000006138 0.000021889 0.000015980 -0.000005123 -0.000000368 0.000026930 -0.000006360 0.000001283 0.000027292 -0.000006028 -0.000023083 0.000015364 -0.000005726 -0.000009164 -0.000003895 0.000019963 0.000008803 -0.000003973 0.000020793 -0.000034806 -0.000002992 -0.000016052 -0.000032723 -0.000021406 -0.000022536 0.000033971 -0.000020038 -0.000020707 0.000034401 -0.000005361 -0.000012543 -0.000008869 -0.000000203 0.000000292 0.000008569 -0.000000287 0.000000677 -0.000052856 -0.000033793 0.000002220 0.000052844 -0.000034213 0.000003392 288.1675999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000114747 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21709.inp" -scrdir="/scratch/" chk=000114747-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114747 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000225 0.000067 0.186385 0.026843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.942605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.5904391338 252 592 252 80 80 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 38 38 38 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 0 288.1675999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533115 0.000000 5.100697 6.500935 0.000000 6.500233 5.099919 10.595721 0.000000 4.887486 6.409632 2.321290 11.145754 0.000000 6.412366 4.890563 11.147770 2.321302 11.217923 0.000000 1.559429 2.533712 4.971596 7.230186 4.395531 6.964530 0.000000 2.533676 1.559404 7.230444 4.971573 6.963883 4.395591 2.601126 0.000000 2.439370 2.851518 6.314731 7.412401 5.326862 6.658496 1.524759 2.454397 0.000000 2.851443 2.439406 7.412519 6.314728 6.657831 5.327250 2.454399 1.524741 1.422155 0.000000 2.442911 2.837201 5.357507 6.564671 5.242340 6.534211 1.519476 2.416898 2.488553 2.850314 0.000000 2.837263 2.442882 6.564611 5.357779 6.535689 5.240099 2.416921 1.519492 2.850331 2.488553 1.358112 0.000000 2.427149 3.813871 3.767201 8.602470 2.873162 8.461016 1.532070 4.126830 2.591538 3.839815 2.596819 3.796073 0.000000 3.813828 2.427103 8.602840 3.767336 8.459996 2.872957 4.126829 1.532068 3.839815 2.591528 3.796043 2.596811 5.645049 0.000000 3.565175 4.131848 6.758880 8.707664 5.306717 7.751213 2.621869 3.778019 1.406412 2.454291 3.702149 4.191572 3.049853 5.035846 0.000000 4.131778 3.565230 8.707787 6.758978 7.750349 5.307103 3.778030 2.621838 2.454298 1.406413 4.191546 3.702116 5.035861 3.049819 2.844673 0.000000 2.882387 4.305265 2.404265 8.744106 2.478190 8.999232 2.568421 4.893751 3.952049 5.010566 3.118192 4.333954 1.540577 6.327024 4.576792 6.318515 0.000000 4.305218 2.882278 8.744575 2.404253 8.997994 2.478176 4.893697 2.568376 5.010524 3.952001 4.333852 3.118114 6.326974 1.540553 6.318464 4.576736 6.670904 0.000000 4.659419 4.886366 8.165707 9.035860 6.631391 7.735153 3.887600 4.334471 2.436073 2.818403 4.806168 5.001769 4.464354 5.282470 1.417080 2.454907 5.985100 6.726380 0.000000 4.886300 4.659493 9.035903 8.165774 7.734330 6.632010 4.334499 3.887573 2.818416 2.436072 5.001766 4.806150 5.282505 4.464318 2.454916 1.417079 6.726443 5.985043 1.412631 0.000000 4.239837 5.727280 1.402646 10.218891 1.250930 10.490975 3.905127 6.356392 5.113324 6.316542 4.542946 5.811356 2.528422 7.809114 5.423442 7.544702 1.514057 8.173234 6.820456 7.757527 0.000000 5.728226 4.240921 10.219875 1.402636 10.490003 1.250934 6.356579 3.905152 6.316780 5.113489 5.810719 4.542036 7.809419 2.528409 7.545009 5.423634 8.173619 1.514054 7.757835 6.820722 9.670734 0.000000 3.261705 3.823260 4.923973 7.193737 5.030560 7.374538 2.287719 3.461875 3.385399 3.892548 1.093917 2.172890 2.809720 4.748209 4.421492 5.189635 2.976533 5.115912 5.591416 5.910170 4.261602 6.576256 0.000000 3.823347 3.261693 7.193554 4.924664 7.376792 5.026475 3.461891 2.287779 3.892564 3.385419 2.172883 1.093922 4.748225 2.809772 5.189657 4.421470 5.116007 2.976514 5.910171 5.591399 6.577190 4.259978 2.595352 0.000000 3.409060 4.658861 4.059709 9.282806 2.867727 9.054970 2.153725 4.663269 2.880083 4.200995 2.886246 4.154842 1.106768 6.192922 3.035202 5.284100 2.182459 6.974025 4.410509 5.361288 2.790458 8.449077 2.858223 5.023850 0.000000 2.665007 4.090439 4.055420 9.109891 2.731062 8.828589 2.164647 4.585063 2.775569 4.078727 3.522584 4.575887 1.103934 6.055909 2.875763 5.112424 2.166934 6.825974 4.220707 5.165936 2.730476 8.258602 3.881908 5.600928 1.772897 0.000000 4.090303 2.664938 9.110375 4.055274 8.826357 2.734376 4.584999 2.164593 4.078656 2.775493 4.575812 3.522552 6.055840 1.103946 5.112323 2.875685 6.825951 2.166991 5.165822 4.220614 8.257818 2.731734 5.600867 3.881955 6.667149 6.280714 0.000000 4.658887 3.409060 9.283043 4.060334 9.055097 2.863760 4.663362 2.153801 4.201087 2.880165 4.154921 2.886320 6.193017 1.106763 5.284182 3.035218 6.974169 2.182380 5.361334 4.410527 8.449232 2.789154 5.023954 2.858333 6.577081 6.667304 1.772888 0.000000 3.921806 4.806124 6.204166 9.582830 4.499499 8.759343 2.897022 4.635387 2.181526 3.452280 4.077693 4.844004 2.736098 5.991955 1.094797 3.939393 4.246505 7.184282 2.179315 3.443935 4.817897 8.479302 4.598315 5.848903 2.527618 2.392990 6.110900 6.284799 0.000000 4.806071 3.921865 9.583016 6.204376 8.758362 4.499587 4.635389 2.896978 3.452285 2.181523 4.843938 4.077611 5.991965 2.736049 3.939395 1.094798 7.184329 4.246445 3.443932 2.179317 8.478967 4.818019 5.848838 4.598237 6.284696 6.111014 2.392964 2.527545 5.034055 0.000000 2.480161 3.857784 2.674752 8.215287 3.151380 8.593575 2.804949 4.762546 4.198311 5.072009 3.404898 4.396399 2.186510 6.077074 4.969702 6.395237 1.105893 6.262213 6.322480 6.929582 2.141185 7.724685 3.466746 5.176870 3.101168 2.544949 6.499745 6.861182 4.779197 7.177117 0.000000 3.330643 4.535952 2.580504 8.496488 3.196992 8.921466 2.870855 4.932486 4.338514 5.255327 2.841652 4.058915 2.213936 6.309933 5.115369 6.615186 1.105978 6.517764 6.506705 7.146612 2.132075 8.022068 2.359398 4.649602 2.562879 3.107758 6.964419 6.873657 4.880366 7.412984 1.760056 0.000000 4.533983 3.328813 8.494621 2.582409 8.919322 3.195512 4.930650 2.869629 5.253920 4.337490 4.057120 2.840130 6.307974 2.213729 6.613883 5.114823 6.515678 1.106006 7.145640 6.506087 8.020007 2.131943 4.647838 2.358325 6.871732 6.962538 3.107722 2.563359 7.411529 4.880232 6.188275 6.182735 0.000000 3.859191 2.481234 8.217836 2.672637 8.592990 3.153112 4.764118 2.806061 5.073189 4.199146 4.398170 3.406568 6.078711 2.186703 6.396262 4.970050 6.264035 1.105850 6.930263 6.322859 7.725708 2.141350 5.178755 3.468429 6.862784 6.501243 2.544469 3.101265 7.178279 4.779176 5.696945 6.192408 1.759959 0.000000 5.597058 5.930180 8.696381 10.107480 6.943723 8.736057 4.792006 5.429244 3.428834 3.913843 5.763322 6.051174 5.126616 6.357507 2.179384 3.445754 6.658848 7.813094 1.095478 2.176586 7.311962 8.814013 6.466863 6.951211 4.947314 4.756340 6.192704 6.398927 2.505343 4.345442 7.062513 7.238689 8.238363 8.009458 0.000000 5.930119 5.597138 10.107528 8.696515 8.735148 6.944292 5.429271 4.791979 3.913855 3.428835 6.051162 5.763291 6.357544 5.126578 3.445762 2.179386 7.813158 6.658794 2.176588 1.095478 8.813676 7.312229 6.951202 6.466828 6.398879 6.192827 4.756262 4.947304 4.345443 2.505353 8.008814 8.239317 7.238314 7.062667 2.504165 0.000000 5.974384 7.413213 0.995789 11.580769 2.395265 12.112126 5.808107 8.149605 7.073668 8.240473 6.268532 7.507244 4.490946 9.544419 7.376667 9.495108 3.271879 9.722225 8.763527 9.723603 1.969433 11.197842 5.817062 8.151564 4.670008 4.639863 10.022086 10.219945 6.713142 10.407526 3.574633 3.511478 9.486749 9.185240 9.200915 10.775924 0.000000 7.413285 5.974453 11.581262 0.995788 12.110445 2.395309 8.149551 5.808117 8.240539 7.073768 7.506953 6.268251 9.544359 4.491038 9.495216 7.376860 9.722134 3.271884 9.723774 8.763747 11.197261 1.969442 8.151167 5.816656 10.219731 10.022210 4.640305 4.669876 10.407610 6.713377 9.183407 9.488677 3.512670 3.573346 10.776113 9.201190 12.564349 0.000000 C16H16O6 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 0 288.1675999999998 AuxInfo=1/0/N:19,20,15,16,17,18,13,14,11,12,9,10,21,22,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:38OOOOO1O1CCC3C3C3C3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8s9;s7;s8s11;s7;s8;s9;s10;s13;s14;s15;s16s19;s3s5s17;s4s6s18;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4224259 0.1509319 0.1166131 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= 69888 LenC2= 11530 LenP2D= 36827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.87D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.82857373463 -1068.75171230635 0.076861428276 -1069.07034944195 -0.318637135597 -1068.90633414529 0.164015296658 -1069.20681201327 -0.300477867976 -1069.24359246787 -0.036780454602 -1069.24446721867 -0.000874750806 -1069.24474250220 -0.000275283528 -1069.24475546503 -0.000012962827 -1069.24475668267 -0.000001217637 -1069.24472914632 0.000027536350 -1069.24473279394 -0.000003647621 -1069.24473190229 0.000000891648 -1069.24473290060 -0.000000998309 -1069.24473293169 -0.000000031094 -1069.24473293310 -0.000000001412 -1069.24473293320 -0.000000000094 -1069.24473293325 -0.000000000055 -1069.24473293327 -0.000000000022 -1069.24473293 19 1.064276504549e+03 -6.031617458621e+03 2.132505782004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.60D+02 8.96D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.19D+02 3.39D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.37D-01 9.34D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.98D-04 2.29D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.13D-08 2.31D-05. 13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.69D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.80D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.648 0.012 207.002 0.001 -9.626 110.790 414.240 0.045 393.431 0.034 -14.626 206.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4847S Wed Oct 4 04:15:34 2017 -18.81613 -18.81613 -18.81392 -18.81392 -18.77437 -18.77435 -10.04561 -10.04560 -9.98305 -9.98302 -9.92575 -9.92574 -9.92423 -9.92395 -9.92374 -9.92323 -9.92027 -9.92026 -9.91670 -9.91669 -9.91552 -9.91521 -1.02290 -1.02289 -0.99224 -0.94294 -0.94292 -0.83808 -0.80766 -0.76452 -0.73306 -0.73167 -0.69601 -0.69025 -0.65555 -0.64865 -0.59490 -0.58749 -0.55785 -0.55501 -0.53576 -0.52245 -0.49181 -0.46989 -0.46747 -0.46228 -0.45717 -0.43907 -0.43631 -0.42897 -0.41918 -0.41886 -0.40840 -0.40069 -0.39947 -0.38597 -0.38339 -0.37789 -0.36299 -0.36112 -0.34509 -0.34454 -0.34264 -0.34117 -0.33734 -0.33195 -0.32592 -0.31950 -0.30945 -0.30276 -0.29513 -0.29060 -0.28253 -0.28246 -0.25623 -0.24105 -0.24056 -0.23590 -0.22043 -0.18552 -0.08478 -0.06570 -0.05706 -0.05334 -0.04809 -0.03192 0.03036 0.03287 0.04229 0.07171 0.07841 0.08560 0.09014 0.09347 0.09410 0.11310 0.11534 0.12889 0.12980 0.13386 0.13405 0.14947 0.15096 0.15302 0.15369 0.15401 0.16891 0.17253 0.17308 0.18201 0.19103 0.20653 0.21202 0.21228 0.22652 0.22708 0.22958 0.24432 0.24611 0.25717 0.26313 0.26649 0.27018 0.27144 0.27417 0.28642 0.28869 0.30036 0.31161 0.31249 0.33315 0.33499 0.34599 0.34946 0.35271 0.35934 0.36013 0.36589 0.36631 0.37770 0.38342 0.39439 0.39523 0.40905 0.41068 0.41233 0.41429 0.42410 0.44054 0.44240 0.45270 0.45377 0.47326 0.47435 0.48654 0.48915 0.49944 0.50195 0.52044 0.52705 0.54197 0.55498 0.57255 0.58108 0.59528 0.60560 0.61227 0.61786 0.62262 0.62884 0.64301 0.64834 0.66138 0.66602 0.66736 0.69628 0.69674 0.72237 0.74313 0.76164 0.76352 0.76914 0.79027 0.79235 0.80294 0.82511 0.84677 0.85871 0.85956 0.88373 0.88913 0.89401 0.90577 0.91536 0.91784 0.93178 0.95917 0.96316 0.96391 0.98246 1.00462 1.00481 1.00744 1.02671 1.05505 1.07854 1.09184 1.11077 1.12615 1.12650 1.15089 1.18886 1.19460 1.24316 1.24546 1.25739 1.28349 1.33508 1.35254 1.38131 1.43690 1.46013 1.50124 1.53911 1.55923 1.56907 1.59164 1.68032 1.68747 1.90623 22.29227 22.40447 22.40749 22.45669 22.52022 22.57175 22.58135 22.60588 22.65042 22.66142 22.66721 22.70537 22.70615 22.72445 22.75709 22.80538 41.44540 41.44928 41.47578 41.51772 41.51875 41.55530 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.173023 -0.172992 -0.413287 -0.413247 -0.231850 -0.231847 0.112442 0.112487 0.343245 0.343214 -0.265949 -0.266065 -0.517117 -0.517021 -0.413785 -0.413769 -0.512245 -0.512329 -0.240844 -0.240850 0.173702 0.173692 0.243082 0.243078 0.227800 0.254549 0.254381 0.227934 0.254625 0.254628 0.297915 0.252023 0.252097 0.297921 0.230139 0.230141 0.378563 0.378563 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 O O O O O O C C C C C C C C C C C C C C C C -0.173023 -0.172992 -0.034724 -0.034684 -0.231850 -0.231847 0.112442 0.112487 0.343245 0.343214 -0.022867 -0.022987 -0.034769 -0.034706 -0.159160 -0.159142 0.037694 0.037689 -0.010705 -0.010709 0.173702 0.173692 0.00000 1.28984518e-04 -2.05849730e-01 1.14235184e+00 2.35648406e+02 1.15475154e-02 2.07002301e+02 7.49929296e-04 -9.62605970e+00 1.10790076e+02 -10.2240 -8.7723 -5.2870 -0.0004 -0.0003 0.0004 11.6503 13.0866 37.5780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3125 13.0549 37.5735 43.0969 50.3393 77.2550 98.9897 100.5399 126.1200 144.3748 166.0074 198.4079 209.4197 221.4184 229.2176 229.3950 332.7065 340.4841 372.0296 399.2087 415.5384 438.2963 480.5207 498.7290 501.4081 509.1086 512.8143 521.5693 559.8918 562.6056 593.9186 610.7000 636.3740 637.0277 637.5374 641.8816 683.7588 688.8006 751.3654 751.7461 765.4393 776.2729 790.9181 798.3223 826.3410 836.5854 882.8870 885.0940 892.4165 929.7032 936.8429 951.7745 986.8295 990.1945 1032.0370 1033.2073 1037.9063 1046.7777 1052.6674 1090.6373 1096.9050 1108.3687 1136.8607 1150.7420 1163.9263 1178.2018 1194.9092 1205.4767 1226.6105 1244.0650 1248.1028 1260.7754 1288.7501 1293.0992 1296.7053 1321.7628 1324.8032 1361.6699 1384.4372 1385.7310 1392.5765 1440.9051 1441.3907 1444.6960 1454.3584 1455.7721 1471.3677 1589.7130 1616.3467 1624.8724 1665.6906 1665.9790 3004.6945 3004.8464 3011.0604 3011.2764 3054.1039 3054.2059 3079.1241 3079.3919 3129.8919 3137.5460 3141.1237 3152.3589 3166.3830 3168.2622 3514.2067 3514.2277 11.9543 10.8645 6.4152 7.5892 4.4426 6.2083 2.1707 2.2811 5.2451 3.2823 9.0307 5.4244 9.0983 6.0891 2.4976 6.5098 3.8599 3.2894 3.2199 5.5290 4.6208 4.7951 3.8226 2.0366 1.8115 2.8904 5.5196 4.3516 4.8933 4.8255 4.5073 4.6554 3.5528 1.3657 1.3542 4.4357 4.4161 3.5344 1.8152 2.5378 1.3039 2.7932 4.1620 3.1062 3.2700 3.6659 1.9383 3.3335 2.1091 1.4123 4.2489 1.4082 3.0228 1.3303 2.6603 3.1079 2.3249 2.1665 2.9267 2.3820 2.5259 2.1630 1.2501 1.7607 1.4467 1.0679 1.5717 2.0258 2.0972 1.4633 1.8130 2.3396 1.2056 1.3877 1.2845 1.8753 2.0101 1.8744 2.3077 1.9033 4.2931 1.0950 1.0861 2.3548 1.1460 1.0879 2.3884 6.6185 6.8433 7.4017 8.1671 8.2004 1.0627 1.0627 1.0616 1.0616 1.0968 1.0968 1.1003 1.1002 1.0852 1.0864 1.0895 1.0947 1.1006 1.1049 1.0640 1.0640 0.0009 0.0011 0.0053 0.0083 0.0066 0.0218 0.0125 0.0136 0.0492 0.0403 0.1466 0.1258 0.2351 0.1759 0.0773 0.2018 0.2517 0.2247 0.2626 0.5192 0.4701 0.5427 0.5200 0.2985 0.2683 0.4414 0.8552 0.6975 0.9038 0.8999 0.9367 1.0230 0.8477 0.3265 0.3243 1.0768 1.2164 0.9880 0.6038 0.8450 0.4501 0.9917 1.5340 1.1664 1.3156 1.5116 0.8902 1.5386 0.9897 0.7192 2.1971 0.7516 1.7344 0.7685 1.6695 1.9547 1.4756 1.3987 1.9108 1.6694 1.7906 1.5656 0.9519 1.3737 1.1547 0.8734 1.3222 1.7345 1.8591 1.3343 1.6640 2.1911 1.1797 1.3671 1.2725 1.9303 2.0786 2.0477 2.6060 2.1533 4.9053 1.3394 1.3295 2.8957 1.4282 1.3584 3.0465 9.8548 10.5338 11.5139 13.3507 13.4098 5.6529 5.6533 5.6708 5.6716 6.0279 6.0281 6.1465 6.1469 6.2637 6.3010 6.3336 6.4093 6.5014 6.5343 7.7416 7.7417 2.3670 0.0049 0.3572 0.1465 0.3754 3.5526 0.6946 1.3659 2.0283 0.4535 0.6646 2.2574 0.5638 0.3599 2.3640 1.1563 9.1802 2.3088 2.2369 4.8101 0.5027 16.2315 14.0324 48.9723 0.7572 69.5557 16.6823 6.5963 19.1414 43.1712 11.4797 1.5024 2.0541 4.6492 244.5454 8.3078 12.3868 16.5375 36.6660 11.4417 91.8420 1.7775 0.0035 4.2165 2.7248 27.2734 0.4731 7.5308 0.6628 0.7694 0.9823 0.4695 3.2240 0.0879 192.7586 89.0883 47.6283 163.8897 57.5202 15.6416 62.7818 13.9357 5.0681 0.4662 0.7003 0.5149 0.9178 3.2045 0.0163 1.2008 4.1300 3.5003 1.8926 0.2389 4.9309 107.5061 143.4324 29.6509 19.9573 32.9010 0.8704 28.7715 16.3107 16.3852 18.5631 19.1904 9.3923 0.1139 0.2921 0.1253 110.5871 283.3326 4.6923 4.4013 2.3544 27.3620 2.7379 0.8081 2.9481 20.3255 0.0093 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