Gaussian 09 GINC-KIMIK2031 CBGUSER 000270180 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23303.inp" -scrdir="/scratch/" chk=000270180.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 18 24 18 4 10 5 6 8 9 7 13 11 14 12 18 11 25 12 15 26 27 16 28 17 29 19 20 17 30 31 21 32 22 33 23 34 23 35 36 37 38 39 1.3799 1.4538 1.2093 1.3759 1.3445 1.426 1.4606 1.4232 1.4442 1.4142 1.4196 1.4479 1.4198 1.3845 1.4921 1.3567 1.0969 1.426 1.4833 1.091 1.0932 1.382 1.0939 1.3818 1.0889 1.4043 1.4036 1.4141 1.0889 1.0895 1.3968 1.089 1.3976 1.091 1.3992 1.0889 1.3983 1.089 1.0888 1.0944 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 3 3 5 4 4 8 4 4 7 6 6 11 5 5 12 5 5 11 3 3 12 7 7 9 8 8 10 6 6 16 7 7 17 10 10 19 13 13 17 14 14 16 1 1 2 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 37 37 38 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 10 5 6 6 8 9 9 7 13 13 11 14 14 12 18 18 11 25 25 12 15 15 9 26 26 10 27 27 16 28 28 17 29 29 19 20 20 17 30 30 16 31 31 2 8 8 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 37 38 39 38 39 39 116.3442 119.269 122.1538 117.8403 120.0058 117.2946 119.0098 123.6955 118.8283 121.7954 119.3764 119.7164 119.4086 120.8747 120.168 120.6232 119.2087 121.0248 118.0177 120.9529 122.0457 117.6458 120.3066 121.4112 117.7223 120.8661 119.0594 120.9621 119.9678 120.3324 118.9119 120.7557 120.3174 119.1664 120.5162 119.8996 120.1158 119.9846 120.2867 120.4044 119.3089 120.2782 120.479 119.2427 121.0375 109.3321 129.6303 119.812 120.2426 119.9416 119.8356 119.8033 120.3595 120.196 119.8386 119.9652 120.1743 119.7958 120.0296 119.9938 119.9798 120.026 109.4274 109.778 102.3928 110.7339 112.1617 112.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 10 10 4 4 3 3 6 6 3 3 5 5 4 4 9 9 4 4 8 8 4 4 13 13 4 4 7 7 6 6 14 14 6 6 11 11 5 5 18 18 5 5 12 12 5 5 25 25 3 3 15 15 3 3 12 12 6 6 28 28 7 7 29 29 10 10 20 20 10 10 19 19 13 13 30 30 15 15 32 32 15 15 33 33 19 19 34 34 20 20 35 35 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 24 24 24 4 4 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 8 37 38 39 5 6 12 15 8 9 8 9 7 13 7 13 12 18 12 18 11 25 11 25 11 14 11 14 16 28 16 28 9 26 9 26 17 29 17 29 10 27 10 27 1 2 1 2 7 26 7 26 8 27 8 27 19 20 19 20 17 30 17 30 16 31 16 31 21 32 21 32 22 33 22 33 14 31 14 31 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 0.4931 -179.501 64.2114 -57.5079 -176.6426 0.0775 -179.8122 -0.8086 179.6818 0.7608 -179.3156 -179.3519 0.5717 179.8179 -0.1275 -0.0742 179.9803 -0.8862 179.2297 179.1941 -0.69 -0.635 178.5956 179.2833 -1.486 -0.3755 179.825 179.5713 -0.2282 -179.8546 0.2685 0.2003 -179.6766 0.3279 -179.4376 -179.8755 0.359 0.1027 -179.9452 -179.6944 0.2577 0.2176 179.0308 -179.8967 -1.0835 -157.33 22.6766 22.7848 -157.2086 0.1864 179.9446 -179.0216 0.7365 0.6666 -178.1587 -179.8365 1.3382 -134.0483 45.8791 46.4331 -133.6395 -0.0439 -179.9819 179.8307 -0.1073 0.0546 179.993 -179.8969 0.0415 -179.5426 1.1596 0.5299 -178.7679 179.373 -1.0846 -0.6997 178.8428 -0.0849 179.9759 179.8538 -0.0854 -0.01 -179.8545 179.2899 -0.5546 0.3503 -179.8489 -179.1896 0.6113 -0.3401 179.8672 179.5042 -0.2885 0.1691 179.9617 -179.6313 0.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 12933 LenP2D= 40902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.50D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00175 0.00969 0.01522 0.01582 0.01655 0.01661 0.01677 0.01730 0.01753 0.01765 0.01890 0.01958 0.01971 0.01982 0.01985 0.02011 0.02021 0.02040 0.02071 0.02085 0.02087 0.02105 0.02106 0.02110 0.02112 0.02115 0.02118 0.02147 0.02155 0.02208 0.02241 0.02710 0.05899 0.10155 0.10651 0.13901 0.15479 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16015 0.16028 0.16084 0.16102 0.16482 0.21882 0.22002 0.22004 0.22388 0.22466 0.22613 0.23459 0.24152 0.24429 0.24580 0.24755 0.25002 0.25040 0.25122 0.26579 0.28410 0.30293 0.33076 0.33628 0.34217 0.34234 0.34274 0.34357 0.34388 0.34680 0.34699 0.34758 0.34880 0.34917 0.34934 0.34938 0.34948 0.34955 0.34996 0.35219 0.36146 0.37780 0.38347 0.38390 0.39717 0.40141 0.41398 0.41577 0.41784 0.42358 0.43127 0.43517 0.44690 0.45798 0.45803 0.46457 0.46984 0.47125 0.48376 0.49120 0.50412 0.52074 0.53936 0.60057 0.88973 RFO step: Lambda=-1.79805255D-08. 1 2 0.00017889 0.00000004 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.64904 2.79859 2.37467 2.59261 2.57164 2.73917 2.76610 2.72892 2.73089 2.71770 2.69419 2.72780 2.70099 2.65615 2.83377 2.61651 2.06195 2.69612 2.81996 2.07253 2.05942 2.64912 2.06580 2.64672 2.07194 2.68776 2.68782 2.69515 2.07014 2.07032 2.66656 2.06929 2.66233 2.06679 2.67197 2.07058 2.67459 2.07074 2.07057 2.08425 2.08411 2.07661 2.01261 2.09300 2.14681 2.04497 2.09140 2.03046 2.07642 2.17630 2.08233 2.12093 2.07992 2.07916 2.08290 2.12113 2.08143 2.13038 2.07137 2.10842 2.06651 2.10826 2.10760 2.04511 2.13045 2.12860 2.06621 2.08837 2.10706 2.06540 2.11062 2.10461 2.05883 2.11973 2.10520 2.07597 2.10202 2.13230 2.08484 2.06604 2.10038 2.09405 2.08875 2.09335 2.09799 2.09184 2.11558 1.94695 2.22066 2.10743 2.10526 2.07039 2.10958 2.05933 2.11428 2.10005 2.08857 2.09456 2.09914 2.09027 2.09378 2.08412 2.09859 2.10047 1.92409 1.92524 1.82755 1.90389 1.94102 1.94134 -0.00052 -3.14006 1.05961 -1.04411 -3.13432 0.00299 -3.13671 -0.00351 -3.13763 -0.00202 3.13681 3.13764 -0.00672 -3.13515 0.00880 0.00826 -3.13097 0.00165 3.13979 -3.13701 0.00113 0.00078 -3.13866 3.13937 -0.00007 -0.00391 3.14003 3.13537 -0.00387 -3.14090 0.00445 0.00305 -3.13479 -0.00208 3.14141 3.13711 -0.00259 0.00192 -3.14082 -3.13727 0.00318 -0.00229 3.12410 -3.14055 -0.01417 3.12372 -0.01567 -0.02130 3.12250 0.00369 -3.13982 -3.14011 -0.00043 0.00323 -3.12275 3.13698 0.01100 -2.96765 0.17211 0.18151 -2.96191 -0.00023 -3.14065 3.13748 -0.00294 0.00091 3.14098 -3.13952 0.00055 -3.13954 0.01816 0.00386 -3.12162 3.13737 -0.00323 -0.00599 3.13660 -0.00178 3.14133 3.13864 -0.00143 0.00101 -3.13646 3.12680 -0.01066 0.00326 -3.13677 -3.13937 0.00380 -0.00382 3.13975 3.13362 -0.00599 0.00171 3.14132 -3.14145 -0.00184 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -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 0.00000 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 0.00000 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 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0.00003 -0.00005 -0.00001 0.00004 0.00000 0.00004 0.00005 -0.00004 0.00001 -0.00006 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00003 0.00003 -0.00006 -0.00005 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00006 -0.00004 -0.00004 0.00008 0.00000 -0.00005 0.00005 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00011 -0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00003 0.00024 0.00022 0.00022 0.00002 0.00003 -0.00008 0.00013 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00002 -0.00004 0.00002 0.00006 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00008 0.00000 -0.00001 -0.00039 -0.00035 -0.00046 -0.00042 -0.00001 0.00001 -0.00006 -0.00003 0.00011 0.00012 -0.00012 -0.00010 -0.00014 -0.00016 0.00007 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 2.64897 2.79858 2.37463 2.59249 2.57173 2.73925 2.76617 2.72884 2.73092 2.71765 2.69418 2.72785 2.70099 2.65619 2.83382 2.61647 2.06196 2.69606 2.81990 2.07253 2.05943 2.64914 2.06580 2.64672 2.07194 2.68775 2.68786 2.69515 2.07014 2.07032 2.66658 2.06929 2.66230 2.06680 2.67195 2.07058 2.67462 2.07074 2.07057 2.08425 2.08411 2.07661 2.01268 2.09303 2.14684 2.04500 2.09135 2.03040 2.07644 2.17634 2.08235 2.12090 2.07992 2.07917 2.08292 2.12109 2.08147 2.13038 2.07133 2.10842 2.06645 2.10832 2.10756 2.04507 2.13053 2.12860 2.06616 2.08842 2.10707 2.06534 2.11068 2.10460 2.05887 2.11971 2.10518 2.07596 2.10204 2.13233 2.08483 2.06602 2.10039 2.09405 2.08875 2.09335 2.09801 2.09183 2.11568 1.94690 2.22060 2.10743 2.10529 2.07036 2.10959 2.05928 2.11432 2.10005 2.08854 2.09459 2.09914 2.09028 2.09377 2.08412 2.09861 2.10045 1.92409 1.92525 1.82756 1.90390 1.94100 1.94133 -0.00059 -3.14010 1.05985 -1.04389 -3.13411 0.00301 -3.13669 -0.00360 -3.13751 -0.00200 3.13681 3.13765 -0.00672 -3.13516 0.00879 0.00826 -3.13097 0.00165 3.13973 -3.13699 0.00109 0.00080 -3.13860 3.13936 -0.00003 -0.00391 3.14002 3.13538 -0.00387 -3.14090 0.00444 0.00305 -3.13480 -0.00207 3.14139 3.13713 -0.00260 0.00192 -3.14081 -3.13727 0.00318 -0.00235 3.12402 -3.14055 -0.01418 3.12333 -0.01602 -0.02175 3.12208 0.00368 -3.13980 -3.14017 -0.00047 0.00334 -3.12263 3.13687 0.01090 -2.96780 0.17195 0.18159 -2.96185 -0.00023 -3.14065 3.13749 -0.00294 0.00091 3.14098 -3.13952 0.00055 -3.13954 0.01819 0.00388 -3.12158 3.13737 -0.00324 -0.00600 3.13658 -0.00179 3.14132 3.13864 -0.00143 0.00100 -3.13647 3.12678 -0.01070 0.00325 -3.13679 -3.13936 0.00378 -0.00384 3.13974 3.13362 -0.00599 0.00174 3.14134 -3.14141 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001207 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.084424e-08 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 18 24 18 4 10 5 6 8 9 7 13 11 14 12 18 11 25 12 15 26 27 16 28 17 29 19 20 17 30 31 21 32 22 33 23 34 23 35 36 37 38 39 1.4018 1.4809 1.2566 1.372 1.3609 1.4495 1.4638 1.4441 1.4451 1.4381 1.4257 1.4435 1.4293 1.4056 1.4996 1.3846 1.0911 1.4267 1.4923 1.0967 1.0898 1.4019 1.0932 1.4006 1.0964 1.4223 1.4223 1.4262 1.0955 1.0956 1.4111 1.095 1.4088 1.0937 1.4139 1.0957 1.4153 1.0958 1.0957 1.1029 1.1029 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 4 3 3 5 4 4 8 4 4 7 6 6 11 5 5 12 5 5 11 3 3 12 7 7 9 8 8 10 6 6 16 7 7 17 10 10 19 13 13 17 14 14 16 1 1 2 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 37 37 38 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 10 5 6 6 8 9 9 7 13 13 11 14 14 12 18 18 11 25 25 12 15 15 9 26 26 10 27 27 16 28 28 17 29 29 19 20 20 17 30 30 16 31 31 2 8 8 21 32 32 22 33 33 23 34 34 23 35 35 22 36 36 37 38 39 38 39 39 115.3143 119.9201 123.0033 117.168 119.8286 116.3365 118.9703 124.693 119.3089 121.5205 119.1704 119.1268 119.3414 121.5316 119.2571 122.062 118.6807 120.8035 118.402 120.7943 120.7568 117.1759 122.0658 121.9601 118.3849 119.6549 120.7258 118.3388 120.9295 120.5854 117.9624 121.4518 120.619 118.9441 120.4369 122.172 119.4527 118.3752 120.3431 119.9802 119.6767 119.9403 120.2059 119.8538 121.2136 111.5519 127.2343 120.7466 120.6225 118.6246 120.8701 117.9907 121.1391 120.3239 119.666 120.0097 120.2717 119.7638 119.9645 119.4115 120.2405 120.3478 110.2425 110.308 104.7109 109.0848 111.2124 111.2306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 24 24 18 18 18 10 10 4 4 3 3 6 6 3 3 5 5 4 4 9 9 4 4 8 8 4 4 13 13 4 4 7 7 6 6 14 14 6 6 11 11 5 5 18 18 5 5 12 12 5 5 25 25 3 3 15 15 3 3 12 12 6 6 28 28 7 7 29 29 10 10 20 20 10 10 19 19 13 13 30 30 15 15 32 32 15 15 33 33 19 19 34 34 20 20 35 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 24 24 24 4 4 10 10 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 8 37 38 39 5 6 12 15 8 9 8 9 7 13 7 13 12 18 12 18 11 25 11 25 11 14 11 14 16 28 16 28 9 26 9 26 17 29 17 29 10 27 10 27 1 2 1 2 7 26 7 26 8 27 8 27 19 20 19 20 17 30 17 30 16 31 16 31 21 32 21 32 22 33 22 33 14 31 14 31 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 -0.0298 -179.9123 60.7114 -59.8233 -179.5836 0.1715 -179.7205 -0.2013 -179.7732 -0.116 179.726 179.7732 -0.3847 -179.6309 0.5045 0.4735 -179.3911 0.0943 179.8969 -179.7375 0.065 0.0447 -179.8318 179.8725 -0.004 -0.2242 179.9103 179.6436 -0.2218 -179.9603 0.2548 0.1748 -179.6101 -0.119 179.9894 179.7433 -0.1482 0.1101 -179.9555 -179.752 0.1824 -0.1309 178.9975 -179.9402 -0.8117 178.9761 -0.8977 -1.2202 178.906 0.2115 -179.8982 -179.9149 -0.0247 0.1853 -178.9204 179.736 0.6302 -170.034 9.8611 10.4 -169.7048 -0.0132 -179.946 179.7641 -0.1687 0.0521 179.9648 -179.8813 0.0313 -179.8827 1.0406 0.2211 -178.8557 179.7578 -0.185 -0.343 179.7142 -0.1021 179.9849 179.8309 -0.0821 0.0576 -179.7058 179.1524 -0.6109 0.1866 -179.7235 -179.8724 0.2175 -0.2191 179.8943 179.5434 -0.3432 0.098 179.9845 -179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255532 0.000000 4.918967 5.172336 0.000000 4.745118 4.436942 1.375931 0.000000 3.645320 3.031975 2.452607 1.426049 0.000000 6.077030 5.440747 2.429721 1.460581 2.500028 0.000000 6.432378 5.335724 3.713053 2.474944 2.855656 1.414230 0.000000 2.343875 2.447532 2.812780 2.433239 1.423241 3.780190 4.277855 0.000000 4.284582 2.911888 3.750551 2.473238 1.444206 2.856878 2.446325 2.528240 0.000000 4.081537 4.841779 1.344450 2.347248 2.792393 3.666886 4.821343 2.422444 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85933 0.94821 0.88183 1.17757 1.02250 1.24157 0.35767 0.20128 0.45076 1.13244 0.85922 0.97084 0.84880 1.12333 1.25275 1.03908 0.27805 0.35952 0.35617 1.15970 0.83029 0.88233 0.75729 0.93827 1.17054 0.83180 -0.11679 0.28501 0.27346 1.17433 0.81364 0.76008 0.43676 0.88207 0.92931 0.77877 0.08315 0.19866 0.22379 1.17429 0.81371 0.75217 0.45589 0.92988 0.92077 0.77755 -0.14551 -0.19908 0.20847 1.17430 0.81369 0.75275 0.46138 0.91849 0.92651 0.78220 -0.23502 -0.05845 0.21267 1.17432 0.81377 0.75546 0.44896 0.92949 0.92491 0.76988 -0.35071 -0.09688 0.20316 1.17429 0.81376 0.75261 0.44232 0.94882 0.89170 0.78935 -0.15465 -0.06676 0.22825 1.17432 0.81393 0.74814 0.58283 0.90683 0.97564 0.75767 0.03634 0.17262 0.22874 1.17435 0.81381 0.76621 0.41566 0.91127 0.90999 0.76549 -0.09220 0.05774 0.24969 1.17436 0.81391 0.75153 0.56640 0.95596 0.91922 0.75094 0.21287 0.10996 0.24296 1.17433 0.81382 0.75031 0.59315 0.94960 0.93481 0.74731 0.14317 0.09146 0.21665 1.17435 0.81395 0.75467 0.54183 0.96793 0.91653 0.74153 0.18356 0.07833 0.22106 1.17434 0.81396 0.75231 0.54347 0.93706 0.93202 0.76367 0.17153 0.10652 0.24798 1.17432 0.81379 0.75611 0.43347 0.90169 0.85670 0.86283 -0.10886 0.01809 -0.05522 1.17438 0.81409 0.75408 0.52317 0.91938 0.94832 0.75593 -0.05409 0.16098 0.24553 1.17439 0.81410 0.75536 0.52621 0.93192 0.93753 0.75152 0.06427 0.04870 0.23819 1.17451 0.81369 0.79938 0.24820 0.80941 0.92351 0.75800 0.09145 0.09660 0.14496 1.17435 0.81398 0.75225 0.54416 0.91353 0.85119 0.86519 0.06140 0.23059 0.19764 1.17437 0.81396 0.75418 0.54649 0.93083 0.83090 0.86098 0.12513 0.15054 0.21192 1.17438 0.81410 0.75473 0.51341 0.92145 0.83942 0.86137 0.09032 0.11830 0.15237 1.17439 0.81410 0.75541 0.51363 0.91311 0.84754 0.86114 -0.01129 0.20775 0.15332 1.17439 0.81413 0.75629 0.51969 0.93225 0.83819 0.84815 0.14215 0.13632 0.07771 1.17434 0.81430 0.75426 0.66238 0.98827 0.67559 0.98406 0.19700 0.05156 0.19875 0.50747 0.20473 0.51783 0.24044 0.50975 0.20109 0.51136 0.20064 0.51948 0.23294 0.51903 0.24568 0.51908 0.24841 0.51941 0.23220 0.51536 0.22640 0.51936 0.24975 0.51917 0.24948 0.51918 0.24754 0.51378 0.24556 0.51286 0.24479 0.51470 0.25082 -1.0503 1.1484 0.6204 1.6754 -118.5074 -119.1567 -140.1945 -8.0394 2.9950 -1.5866 7.4455 6.7961 -14.2416 -8.0394 2.9950 -1.5866 -17.7192 44.6166 -22.9366 -29.6468 -44.7572 -15.7903 -28.3343 3.3527 23.6555 21.1468 -6187.2749 -4121.9623 -333.8134 234.2051 102.9705 -99.6384 168.5772 37.6908 113.1834 -1877.2283 -1285.2610 -885.3726 -17.8585 9.3501 98.1105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317318 0.000000 4.989753 5.223571 0.000000 4.849250 4.469479 1.371950 0.000000 3.758035 3.034769 2.479859 1.449506 0.000000 6.206615 5.469358 2.420482 1.463759 2.520791 0.000000 6.610315 5.365510 3.732462 2.504360 2.888774 1.438145 0.000000 2.399622 2.471478 2.841079 2.458394 1.444080 3.810081 4.330995 0.000000 4.444195 2.905057 3.771300 2.493720 1.445126 2.877565 2.473190 2.559174 0.000000 4.115055 4.922481 1.360854 2.365731 2.840493 3.681368 4.868557 2.461786 4.282308 0.000000 5.822768 4.222216 4.228435 2.857339 2.460657 2.484520 1.443490 3.808614 1.384600 5.075224 0.000000 2.690153 3.687788 2.423487 2.775042 2.458660 4.238221 5.122339 1.405573 3.814862 1.426727 4.916999 0.000000 7.366853 6.842761 2.835582 2.521367 3.834090 1.425705 2.469743 4.979697 4.302888 4.195426 3.784195 5.106587 0.000000 8.030957 6.681031 4.895473 3.809662 4.318074 2.475007 1.429304 5.760104 3.778285 6.133757 2.506898 6.512157 2.833427 0.000000 5.025418 6.234674 2.435928 3.710579 4.332136 4.850835 6.160955 3.839479 5.772340 1.492259 6.513228 2.554012 5.019687 7.324175 0.000000 8.637007 7.888349 4.237330 3.802604 4.976589 2.455958 2.840389 6.237653 5.140610 5.597280 4.283716 6.477563 1.401856 2.447372 6.380997 0.000000 8.932339 7.820726 5.098382 4.311388 5.174947 2.847778 2.458401 6.569587 4.931475 6.436956 3.785271 7.085975 2.453431 1.400582 7.420387 1.426212 0.000000 1.401814 1.256623 4.339449 3.862257 2.575484 5.093400 5.324608 1.499568 3.063756 3.822100 4.447556 2.499495 6.363062 6.727806 5.052602 7.549046 7.709030 0.000000 4.915156 6.575178 3.745576 4.908906 5.252883 6.159070 7.404529 4.417834 6.687872 2.551476 7.594942 3.014969 6.417444 8.630936 1.422302 7.785551 8.798437 5.326006 0.000000 6.398420 7.429777 2.821164 4.189045 5.157400 4.990716 6.405763 4.974029 6.537413 2.517370 7.038601 3.826150 4.752280 7.373902 1.422335 5.987870 7.202595 6.304080 2.443114 0.000000 6.198148 7.962397 4.894237 6.154934 6.621773 7.303200 8.617631 5.826837 8.063462 3.842315 8.915101 4.422979 7.365712 9.772935 2.462967 8.677123 9.802533 6.708669 1.411082 2.819933 0.000000 7.428007 8.679698 4.227677 5.596244 6.544650 6.347673 7.774774 6.257444 7.937371 3.818602 8.444482 5.009817 5.970151 8.681450 2.462560 7.107720 8.398554 7.507065 2.821469 1.408844 2.442932 0.000000 7.349947 8.921011 5.095111 6.449839 7.182305 7.391614 8.787308 6.623828 8.619620 4.344078 9.297606 5.258137 7.182831 9.803230 2.852108 8.388525 9.633115 7.688564 2.450530 2.449152 1.413947 1.415333 0.000000 1.480948 2.699207 6.454269 6.217208 5.002669 7.510484 7.747843 3.762807 5.406204 5.593974 6.782409 4.170331 8.737240 9.138351 6.447430 9.962162 10.144000 2.435904 6.190236 7.836396 7.383534 8.807901 8.616872 0.000000 4.110084 2.143804 4.656412 3.474528 2.186100 3.968678 3.464624 2.795349 1.091139 4.941630 2.157457 4.186382 5.394024 4.662527 6.424760 6.205742 5.902504 2.718819 7.178184 7.331243 8.582093 8.708695 9.271418 4.814167 0.000000 6.504532 4.626704 5.324967 3.954051 3.453916 3.469171 2.188997 4.704314 2.150027 6.152293 1.096736 5.905618 4.655234 2.724164 7.600806 4.911033 4.119241 5.103657 8.657110 8.133382 9.990650 9.538666 10.392525 7.297994 2.485904 0.000000 2.259772 3.922886 3.409545 3.864717 3.440007 5.327725 6.189984 2.148845 4.700282 2.195801 5.893193 1.089799 6.164692 7.589315 2.798618 7.545793 8.175412 2.666539 2.711991 4.197430 4.061729 5.171860 5.124947 3.651137 4.894421 6.835039 0.000000 7.367794 7.187474 2.465326 2.718241 4.159269 2.165466 3.449604 5.062670 4.926800 3.742543 4.647349 4.883459 1.093174 3.926425 4.284682 2.181618 3.454153 6.530803 5.693552 3.809902 6.513717 4.951819 6.210678 8.801666 6.001130 5.598809 5.871444 0.000000 8.523133 6.927676 5.864896 4.683787 4.941740 3.463840 2.182175 6.375800 4.109021 7.044209 2.728309 7.277205 3.929828 1.096422 8.300816 3.446009 2.172472 7.163662 9.571652 8.423142 10.756921 9.747577 10.843632 9.510649 4.809009 2.485096 8.330376 5.022771 0.000000 9.534337 8.914968 4.885885 4.686765 5.953777 3.448191 3.935841 7.144676 6.211898 6.217200 5.379182 7.239157 2.167955 3.435887 6.795738 1.095471 2.186600 8.508863 8.201558 6.185219 8.951232 7.148949 8.494710 10.897708 7.284470 5.989140 8.277629 2.519715 4.347187 0.000000 10.001345 8.808160 6.167158 5.406946 6.243830 3.943304 3.452488 7.650130 5.904528 7.513595 4.673201 8.181460 3.441906 2.169298 8.453223 2.188593 1.095564 8.756934 9.841785 8.154303 10.806017 9.294213 10.568171 11.188266 6.824753 4.822773 9.270850 4.357853 2.507205 2.513946 0.000000 4.071263 5.945312 4.124835 5.083101 5.122434 6.450967 7.570510 4.049790 6.501372 2.793212 7.554979 2.704671 6.921995 8.881026 2.192870 8.316534 9.207790 4.692563 1.095020 3.444800 2.161180 3.916170 3.432146 5.248080 6.836326 8.570705 2.055575 6.325101 9.750387 8.840554 10.279576 0.000000 6.777092 7.481571 2.434516 3.712424 4.896060 4.243652 5.676433 5.022776 6.173170 2.690162 6.476871 4.103928 3.805950 6.519412 2.163191 4.974757 6.234446 6.457707 3.425815 1.093699 3.913464 2.185090 3.447268 8.248558 7.070745 7.554907 4.707726 2.812796 7.591560 5.123644 7.150940 4.340518 0.000000 6.455013 8.414222 5.867575 7.073314 7.401714 8.284261 9.560745 6.462857 8.826059 4.722227 9.763828 5.072130 8.415239 10.757561 3.451595 9.740218 10.840258 7.160864 2.173063 3.915609 1.095702 3.437953 2.179341 7.487199 9.252023 10.821434 4.507180 7.585596 11.718582 10.032786 11.855252 2.478019 5.009095 0.000000 8.454944 9.594196 4.860461 6.194220 7.279746 6.741280 8.176368 7.144012 8.621476 4.688764 8.990125 5.965042 6.142373 8.939817 3.451703 7.129303 8.490017 8.454555 3.917247 2.172175 3.437518 1.095787 2.180174 9.853484 9.461164 10.071110 6.209199 5.069672 10.026902 7.004417 9.301642 5.011952 2.518439 4.346165 0.000000 8.330134 9.977240 6.162957 7.524704 8.277634 8.421232 9.830098 7.706525 9.714255 5.439751 10.377238 6.331405 8.128195 10.805077 3.947806 9.278732 10.565535 8.737097 3.443603 3.442861 2.181815 2.184212 1.095699 9.545721 10.365762 11.473089 6.137372 7.118419 11.858366 9.299400 11.466489 4.333532 4.356687 2.513795 2.516242 0.000000 2.130720 2.686196 6.849085 6.493864 5.215865 7.709558 7.827515 4.113116 5.442509 6.088380 6.779331 4.683746 8.979046 9.180286 7.018596 10.150653 10.243279 2.730354 6.807567 8.405486 8.023351 9.415799 9.254684 1.102937 4.751596 7.201369 4.280548 9.115577 9.479223 11.114122 11.261801 5.863210 8.775407 8.132355 10.457251 10.195366 0.000000 2.131486 2.675329 6.847674 6.496452 5.219103 7.716086 7.835740 4.111150 5.448958 6.083267 6.787285 4.676442 8.987348 9.190483 7.008785 10.160998 10.254281 2.724854 6.848681 8.350372 8.051961 9.360736 9.235967 1.102864 4.757899 7.210328 4.261118 9.123814 9.490074 11.125373 11.273887 5.968333 8.692896 8.195037 10.377552 10.174249 1.796725 0.000000 2.056041 3.766883 6.944650 6.898745 5.803067 8.262628 8.628265 4.454999 6.364185 5.923452 7.748206 4.549836 9.411695 10.039120 6.548910 10.691438 10.977215 3.316012 6.055318 7.958136 7.111499 8.787134 8.422332 1.098892 5.848932 8.322286 3.797450 9.366903 10.472076 11.579577 12.040454 5.033646 8.500110 7.059820 9.860800 9.274928 1.816895 1.817033 0.000000 0.2581069 0.1910364 0.1099923 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= 259 259 260 260 260 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 15225 NPrTT= 79155 LenC2= 12874 LenP2D= 40663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.80000872172 -1012.90736804856 -0.107359326840 -1012.98404038091 -0.076672332353 -1012.37170098047 0.612339400438 -1013.07311893153 -0.701417951059 -1013.12466133149 -0.051542399962 -1013.12705077156 -0.002389440070 -1013.12711537732 -0.000064605755 -1013.12716202484 -0.000046647519 -1013.12716841020 -0.000006385366 -1013.12706641632 0.000101993886 -1013.12706619284 0.000000223481 -1013.12706667873 -0.000000485894 -1013.12706674293 -0.000000064199 -1013.12706676941 -0.000000026479 -1013.12706677053 -0.000000001126 -1013.12706677056 -0.000000000026 -1013.12706677063 -0.000000000070 -1013.12706677 18 1.009129566489e+03 -6.020693979988e+03 2.167665286369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13218005e-01 4.51818061e-01 2.44089505e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015790505 -0.007802005 0.006948455 0.058804344 0.030150056 -0.025075024 0.007287423 -0.009005599 0.002831663 -0.003841189 -0.010270695 0.001368476 0.010259459 0.001420255 -0.002522235 -0.014777542 0.000877687 0.000334316 0.012353267 0.010088985 -0.001248319 0.009324925 0.010653126 -0.002152230 -0.012353133 0.022478847 -0.000494366 -0.005067082 0.004627362 -0.000527317 0.013257219 -0.018687276 0.001407820 -0.014232040 -0.006023189 -0.001081714 -0.015461858 0.002734859 0.000180710 0.004567179 0.008192602 -0.000691060 0.011701848 0.004752189 -0.000934420 0.004058520 -0.010572245 0.000684030 0.005820801 -0.011702286 0.000793921 -0.046533638 -0.029530560 0.018970492 -0.000762026 0.005952749 -0.001970204 0.004789263 -0.005641416 0.004503297 -0.007434104 0.003621834 -0.006908676 -0.000443787 -0.007229867 0.007200389 -0.010632598 -0.003345201 -0.000273276 -0.005763758 0.001898073 0.002841050 0.000245417 -0.003815924 -0.000015393 0.003188012 0.001814978 -0.000160709 0.001942028 -0.000475264 0.000495936 -0.000421391 0.002261074 -0.000262363 0.004598857 0.001925115 -0.000244849 -0.001327998 -0.004183994 0.000278505 0.003688644 -0.002373579 0.000085303 0.001728519 0.003124746 -0.003108700 0.002752717 0.000164595 0.000940030 -0.003290644 0.001252749 -0.003167421 -0.001277877 -0.003051773 0.003205901 -0.004534666 -0.001706439 0.000149239 0.000902020 0.005690253 -0.004055929 0.003537926 0.004869102 0.001420987 -0.000862550 0.006866074 0.000253686 0.058804344 0.010507441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.14038967787 -1013.14040956024 -0.000019882372 -1013.14040956822 -0.000000007986 -1013.14040961880 -0.000000050577 -1013.14040965052 -0.000000031719 -1013.14040965377 -0.000000003252 -1013.14040965389 -0.000000000115 -1013.14040965393 -0.000000000039 -1013.14040965392 0.000000000008 -1013.14040965 9 1.008082109868e+03 -5.987108856753e+03 2.151502797295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816056 -18.770604 -14.003720 -10.041509 -9.957883 -9.956119 -9.953322 -9.947217 -9.936082 -9.923583 -9.922329 -9.921007 -9.920227 -9.914113 -9.912104 -9.911654 -9.910995 -9.910715 -9.910575 -9.910003 -9.908602 -9.906560 -9.905117 -9.903825 -1.017845 -0.938617 -0.878349 -0.796841 -0.779475 -0.765764 -0.741252 -0.715164 -0.686388 -0.680308 -0.677730 -0.663664 -0.654181 -0.605930 -0.590554 -0.566372 -0.558565 -0.545991 -0.537246 -0.510447 -0.494838 -0.488018 -0.465395 -0.458519 -0.444759 -0.435406 -0.432530 -0.423364 -0.411256 -0.410744 -0.394497 -0.391610 -0.388829 -0.387314 -0.382773 -0.376408 -0.373784 -0.368802 -0.363891 -0.357176 -0.345352 -0.335695 -0.323276 -0.315860 -0.311872 -0.306388 -0.304034 -0.296411 -0.296053 -0.274959 -0.266533 -0.260444 -0.239236 -0.229926 -0.225585 -0.219553 -0.209762 -0.197699 -0.113146 -0.081954 -0.056315 -0.049186 -0.039089 -0.010900 0.006529 0.027399 0.034136 0.080341 0.084986 0.087307 0.103487 0.107163 0.113594 0.120438 0.125194 0.129056 0.130868 0.136360 0.139857 0.145827 0.149687 0.160268 0.166449 0.166877 0.183738 0.189044 0.191320 0.198015 0.200519 0.203674 0.208828 0.214627 0.217352 0.222003 0.222478 0.230050 0.242684 0.246674 0.249895 0.256937 0.260617 0.265390 0.268538 0.274060 0.279106 0.283453 0.288628 0.292082 0.296164 0.297291 0.302971 0.308342 0.315636 0.320420 0.327814 0.333010 0.334619 0.345719 0.352910 0.353420 0.357486 0.360429 0.363931 0.367506 0.370499 0.373201 0.377595 0.382842 0.385531 0.391838 0.394192 0.400347 0.404536 0.408934 0.413250 0.414899 0.419791 0.428563 0.432843 0.434480 0.441501 0.451610 0.456448 0.461800 0.472775 0.476603 0.486361 0.499666 0.504647 0.506958 0.509276 0.541697 0.543333 0.557040 0.577352 0.578839 0.589069 0.595172 0.607179 0.610134 0.623054 0.627641 0.640237 0.650574 0.664188 0.671553 0.684844 0.697063 0.704218 0.710667 0.722903 0.734979 0.742916 0.746115 0.792525 0.802859 0.813582 0.817683 0.827465 0.842545 0.855112 0.875677 0.901056 0.916592 0.924550 0.937348 0.948324 0.958826 0.983544 0.987170 0.995968 1.000672 1.014180 1.023339 1.038581 1.046748 1.057489 1.072796 1.078344 1.094674 1.110876 1.129817 1.146751 1.162729 1.183234 1.187942 1.205444 1.233502 1.235614 1.255782 1.288646 1.296737 1.322110 1.336282 1.374550 1.440036 1.451361 1.482448 1.505268 1.512270 1.682063 1.761941 22.243287 22.412011 22.453265 22.496264 22.509282 22.521430 22.556185 22.570677 22.578047 22.590726 22.617855 22.660727 22.680016 22.690617 22.698756 22.729078 22.760647 22.768158 22.772520 22.791197 22.800212 31.568615 41.502002 41.552822 29.115982 29.116757 22.044624 15.955679 15.958467 15.953579 15.952625 15.953054 15.953067 15.951611 15.953054 15.953764 15.952387 15.953663 15.955550 15.954284 15.955619 15.954291 15.955941 15.955597 15.955606 15.953264 15.953877 15.954077 2.482958 2.819836 1.799796 1.508392 1.502633 1.654720 1.573158 1.614439 1.636365 1.647462 1.608842 1.708284 1.695805 1.631823 1.605139 1.517747 1.515628 1.517836 1.503201 1.719684 1.482109 1.329583 1.292489 1.300141 1.402588 1.436911 1.300639 1.646130 1.527618 1.556233 1.410270 1.425934 1.461932 1.093794 1.297067 1.431525 1.232702 1.515665 1.323810 1.439735 0.967457 1.460952 1.034075 1.727577 1.825207 1.517153 1.412150 1.391621 1.216100 1.336161 2.192231 1.173479 2.428285 1.142112 1.219676 1.268022 1.969617 1.272137 1.757991 1.443941 1.547202 1.613898 1.392168 1.509858 1.935453 1.631269 2.048810 1.772369 1.161132 1.268696 1.248218 1.251283 1.731564 1.367569 1.175305 1.290706 1.146065 1.238757 1.237872 2.081311 1.941274 1.444979 1.254997 1.448319 1.679695 1.719526 1.578108 1.097786 1.527368 1.721969 1.202891 1.532221 1.192352 1.063821 1.090300 1.362103 1.464323 1.335919 1.263400 1.207188 1.338775 1.621214 1.377528 1.716211 1.300845 1.551870 1.577927 1.955738 1.675389 1.537249 1.704299 1.595710 1.508456 2.156699 1.750704 1.460976 1.936932 1.991834 1.419708 1.842464 1.588813 1.625486 2.055747 1.620202 1.492421 1.577035 1.617413 1.944413 1.468884 1.751262 1.795209 2.287335 1.596905 1.816165 2.154163 1.749101 1.989574 2.126860 2.184444 1.757621 2.147127 1.512253 2.144734 2.310680 2.009362 1.686815 1.929989 2.505917 1.906048 1.698301 1.610088 2.340166 1.722803 2.490779 2.450185 2.503712 2.487086 1.698942 2.571860 2.343799 2.535861 3.029752 3.066547 2.829210 2.761446 2.336661 2.533735 2.363979 2.623232 2.524225 2.395822 2.344982 2.341252 2.335036 2.321331 2.354808 2.221240 2.665191 2.559459 2.601715 2.495978 2.718861 2.889434 2.768852 2.689403 2.926509 2.886261 2.881293 2.786178 2.874825 2.901449 2.943287 2.957368 2.760707 2.509024 2.696937 2.812563 2.890460 2.803309 2.906833 2.788222 2.781827 2.617240 2.864123 2.904615 3.047010 2.723980 2.859493 2.904219 2.991390 3.034067 2.748987 3.134039 2.990660 2.800247 3.028530 2.922721 2.910728 3.148052 3.944082 5.047662 5.283487 57.413398 57.407779 57.409518 57.394152 57.404459 57.411905 57.406042 57.401612 57.399745 57.408480 57.400791 57.411311 57.399055 57.401598 57.406314 57.396123 57.396569 57.391970 57.393863 57.382133 57.378354 80.068928 105.848325 105.839570 1.008082109868D+03 PT6263.600S 2018-03-17T09:26:20.000+01:00 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273058 -0.220199 -0.011897 -0.280558 0.311865 0.251485 0.427652 0.180309 -0.397045 0.027988 -0.498110 -0.414613 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13239 0.85929 0.94990 0.89611 1.14663 1.01031 1.25938 0.34233 0.21753 0.47640 1.13253 0.85915 0.97383 0.86822 1.11006 1.24994 1.01739 0.27532 0.38374 0.38771 1.15969 0.83029 0.87960 0.76437 0.93630 1.16780 0.83421 -0.10108 0.29363 0.28014 1.17435 0.81365 0.75895 0.45565 0.87947 0.92388 0.77526 0.07865 0.19687 0.22506 1.17434 0.81374 0.75130 0.47718 0.92478 0.90905 0.77082 -0.15455 -0.18897 0.20842 1.17433 0.81370 0.75146 0.48383 0.91141 0.92198 0.77698 -0.24321 -0.06020 0.21564 1.17435 0.81379 0.75472 0.46400 0.92030 0.92286 0.76718 -0.35194 -0.10265 0.20672 1.17433 0.81377 0.74783 0.49080 0.93849 0.88072 0.78723 -0.15555 -0.07919 0.23565 1.17435 0.81395 0.74901 0.59594 0.89884 0.97737 0.74890 0.03591 0.17439 0.23349 1.17438 0.81378 0.76541 0.41095 0.90207 0.90564 0.76588 -0.08054 0.05851 0.22408 1.17439 0.81392 0.75132 0.58178 0.94914 0.91630 0.74353 0.21405 0.09836 0.24760 1.17433 0.81381 0.74864 0.60264 0.94569 0.93895 0.74090 0.11725 0.08528 0.22129 1.17438 0.81396 0.75482 0.55051 0.96276 0.91100 0.73853 0.18012 0.07173 0.22569 1.17437 0.81398 0.75174 0.55996 0.93229 0.92325 0.75857 0.16829 0.10317 0.25112 1.17437 0.81380 0.75435 0.46229 0.90090 0.91634 0.78326 -0.14656 -0.19084 0.19286 1.17441 0.81411 0.75389 0.53571 0.91117 0.94220 0.75084 -0.04572 0.15493 0.24902 1.17442 0.81413 0.75524 0.53762 0.92523 0.93000 0.74740 0.05821 0.05501 0.24292 1.17461 0.81371 0.79820 0.28494 0.80329 0.90720 0.73392 0.06132 0.08134 0.17265 1.17437 0.81400 0.75077 0.56312 0.91707 0.92945 0.76755 0.03537 0.18425 0.24128 1.17439 0.81397 0.75418 0.55738 0.94847 0.91163 0.74856 0.11100 0.12663 0.22212 1.17441 0.81410 0.75344 0.53255 0.92936 0.91282 0.76375 0.10861 0.02235 0.23696 1.17441 0.81411 0.75404 0.53357 0.91431 0.93069 0.76056 -0.04718 0.15383 0.24180 1.17443 0.81414 0.75682 0.53332 0.93542 0.90732 0.75516 0.11573 0.01862 0.22889 1.17437 0.81431 0.75216 0.67143 0.98373 0.66455 0.97952 0.19842 0.05653 0.20337 0.50764 0.19186 0.51517 0.24616 0.51237 0.21766 0.51191 0.21007 0.51586 0.24026 0.51593 0.25345 0.51590 0.25448 0.51879 0.26024 0.51177 0.21946 0.51616 0.25772 0.51603 0.25684 0.51575 0.25422 0.50951 0.24615 0.50944 0.24569 0.51290 0.25361 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290283 -0.257876 -0.044952 -0.281791 0.313889 0.254072 0.430682 0.165925 -0.402143 0.059861 -0.490397 -0.388773 -0.383496 -0.436741 0.339225 -0.240553 -0.240189 0.168828 -0.377242 -0.368322 -0.248354 -0.230143 -0.239846 -0.498394 0.300499 0.238673 0.269971 0.278022 0.243879 0.230625 0.229620 0.220973 0.268768 0.226112 0.227128 0.230027 0.244347 0.244872 0.233495 0.00000 -4.65567797e-01 3.63165654e-01 -2.70430288e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1834 0.9231 -0.0687 1.5024 -117.9629 -114.2891 -144.9053 -10.4261 0.8027 -3.2560 7.7562 11.4300 -19.1862 -10.4261 0.8027 -3.2560 -28.3079 36.4646 -39.4789 -50.2507 -40.4908 -12.1767 -8.2949 12.8521 -7.6929 7.4798 -6160.3853 -4257.0148 -203.7493 161.7722 34.3059 -84.3742 94.3915 9.3321 180.3648 -1904.1751 -1368.3579 -926.9742 12.8068 2.0538 88.5653 0 -1013.1404097 3.562E-9 1.539E-5 5.7665132,8.4979447,-14.2644578,-7.751553,0.5967612,-2.4207376 C01 [X(C21H15N1O2)] -0.4655678 0.3631657 -0.027043 @ 0.000017860 -0.000020588 -0.000001594 -0.000002422 -0.000026744 0.000005341 0.000058874 -0.000010245 0.000004385 -0.000069835 -0.000032340 0.000008155 -0.000003971 0.000044508 -0.000003655 0.000034086 -0.000005690 -0.000001382 -0.000019137 -0.000020722 0.000001527 0.000034288 -0.000027402 -0.000000277 0.000023105 -0.000015400 0.000001750 -0.000041562 0.000039553 -0.000023757 -0.000009571 0.000022867 -0.000000008 -0.000012251 -0.000016221 0.000009688 -0.000011970 0.000008077 -0.000002506 0.000002768 0.000002965 0.000000054 0.000013597 0.000011476 0.000001999 0.000003287 -0.000003581 -0.000002465 -0.000004588 -0.000006385 -0.000000297 -0.000005642 0.000048963 0.000006259 0.000009478 0.000004220 -0.000001143 -0.000012904 -0.000010489 0.000002286 -0.000011274 -0.000010422 -0.000002407 0.000012836 0.000001285 -0.000002924 -0.000007735 0.000018116 -0.000006640 0.000003199 -0.000003568 0.000007544 -0.000002432 0.000002089 0.000004669 0.000002209 -0.000007389 0.000003419 0.000002170 0.000006410 0.000001226 -0.000002049 -0.000002807 -0.000001355 -0.000002263 -0.000003222 0.000001150 -0.000003501 -0.000002230 -0.000002667 -0.000004359 -0.000004644 -0.000000935 0.000000309 0.000002570 -0.000000005 0.000001461 0.000002733 -0.000004644 0.000002096 0.000006319 -0.000002803 -0.000004190 0.000002448 -0.000005854 -0.000000462 0.000002783 -0.000003956 0.000002538 0.000001808 0.000003537 0.000004050 -0.000000352 0.000003879 0.000003907 0.000001251 0.000004404 298.2301999999998 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000270180 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24129.inp" -scrdir="/scratch/" chk=000270180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000036 0.054837 0.014449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.453872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.3834881769 270 636 270 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317318 0.000000 4.989753 5.223572 0.000000 4.849250 4.469480 1.371951 0.000000 3.758035 3.034769 2.479860 1.449506 0.000000 6.206615 5.469358 2.420482 1.463759 2.520791 0.000000 6.610316 5.365510 3.732462 2.504360 2.888774 1.438145 0.000000 2.399622 2.471478 2.841080 2.458395 1.444080 3.810081 4.330996 0.000000 4.444195 2.905057 3.771301 2.493720 1.445126 2.877565 2.473191 2.559174 0.000000 4.115055 4.922482 1.360855 2.365732 2.840493 3.681367 4.868557 2.461787 4.282309 0.000000 5.822768 4.222216 4.228435 2.857339 2.460657 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4.049790 6.501373 2.793212 7.554979 2.704671 6.921994 8.881026 2.192870 8.316534 9.207790 4.692562 1.095020 3.444800 2.161180 3.916170 3.432145 5.248080 6.836326 8.570706 2.055576 6.325101 9.750388 8.840554 10.279577 0.000000 6.777092 7.481571 2.434515 3.712424 4.896060 4.243652 5.676434 5.022776 6.173170 2.690162 6.476871 4.103928 3.805950 6.519412 2.163191 4.974757 6.234447 6.457707 3.425814 1.093698 3.913463 2.185090 3.447267 8.248558 7.070746 7.554907 4.707726 2.812797 7.591560 5.123645 7.150941 4.340517 0.000000 6.455012 8.414222 5.867575 7.073313 7.401714 8.284261 9.560745 6.462857 8.826059 4.722226 9.763828 5.072129 8.415238 10.757560 3.451595 9.740217 10.840258 7.160864 2.173062 3.915609 1.095701 3.437952 2.179341 7.487198 9.252023 10.821434 4.507180 7.585596 11.718582 10.032786 11.855252 2.478019 5.009094 0.000000 8.454944 9.594197 4.860461 6.194220 7.279746 6.741280 8.176368 7.144012 8.621477 4.688764 8.990125 5.965042 6.142373 8.939816 3.451703 7.129302 8.490017 8.454555 3.917248 2.172176 3.437518 1.095788 2.180174 9.853484 9.461164 10.071110 6.209200 5.069672 10.026902 7.004416 9.301642 5.011952 2.518439 4.346165 0.000000 8.330134 9.977240 6.162957 7.524704 8.277634 8.421232 9.830098 7.706525 9.714256 5.439750 10.377238 6.331405 8.128194 10.805077 3.947806 9.278732 10.565536 8.737097 3.443603 3.442862 2.181814 2.184212 1.095700 9.545720 10.365762 11.473089 6.137373 7.118419 11.858367 9.299400 11.466489 4.333532 4.356687 2.513794 2.516243 0.000000 2.130719 2.686196 6.849085 6.493864 5.215864 7.709558 7.827515 4.113116 5.442508 6.088380 6.779331 4.683746 8.979045 9.180285 7.018596 10.150653 10.243279 2.730353 6.807567 8.405486 8.023351 9.415798 9.254684 1.102937 4.751596 7.201370 4.280547 9.115577 9.479223 11.114122 11.261801 5.863210 8.775406 8.132355 10.457251 10.195366 0.000000 2.131486 2.675330 6.847674 6.496452 5.219103 7.716086 7.835741 4.111149 5.448958 6.083267 6.787285 4.676442 8.987347 9.190482 7.008784 10.160998 10.254281 2.724854 6.848681 8.350371 8.051961 9.360736 9.235967 1.102865 4.757899 7.210329 4.261117 9.123814 9.490074 11.125373 11.273887 5.968332 8.692895 8.195037 10.377552 10.174249 1.796725 0.000000 2.056041 3.766883 6.944650 6.898745 5.803066 8.262627 8.628266 4.454998 6.364185 5.923452 7.748205 4.549836 9.411695 10.039120 6.548910 10.691438 10.977215 3.316011 6.055318 7.958135 7.111499 8.787134 8.422332 1.098892 5.848932 8.322286 3.797450 9.366903 10.472077 11.579576 12.040454 5.033646 8.500109 7.059821 9.860801 9.274928 1.816895 1.817033 0.000000 C21H15NO2 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 0 298.2301999999998 AuxInfo=1/0/N:24,23,21,22,17,16,14,19,20,13,11,9,12,7,15,6,5,8,10,4,18,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.1/rA:39OO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s6;s5;s5;s3;s7s9;s8s10;s6;s7;s10;s13;s14s16;s1s2s8;s15;s15;s19;s20;s21s22;s1;s9;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2581069 0.1910364 0.1099923 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= 15225 NPrTT= 79155 LenC2= 12874 LenP2D= 40663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.82547552553 -1012.92118254767 -0.095707022143 -1012.96302683489 -0.041844287212 -1012.51507065085 0.447956184040 -1013.10375088478 -0.588680233936 -1013.13580378211 -0.032052897325 -1013.14025154292 -0.004447760816 -1013.14037763685 -0.000126093922 -1013.14040249566 -0.000024858813 -1013.14041179083 -0.000009295172 -1013.14033899775 0.000072793080 -1013.14033913893 -0.000000141179 -1013.14033929087 -0.000000151943 -1013.14033950149 -0.000000210617 -1013.14033954290 -0.000000041406 -1013.14033954462 -0.000000001724 -1013.14033954472 -0.000000000103 -1013.14033954485 -0.000000000125 -1013.14033954483 0.000000000020 -1013.14033954 19 1.008082632072e+03 -5.987110202177e+03 2.151503742383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212213. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.44D+03 2.45D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.17D+02 2.77D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.80D+00 9.86D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.43D-04 1.97D-03. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.10D-07 4.26D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.21D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.07D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.412 -6.063 320.782 2.801 -3.216 95.373 845.774 -10.169 663.274 9.785 -9.664 148.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4161S 2018-03-17T09:43:49.000+01:00 -18.81605 -18.77060 -14.00371 -10.04150 -9.95788 -9.95611 -9.95331 -9.94721 -9.93607 -9.92358 -9.92232 -9.92100 -9.92021 -9.91410 -9.91209 -9.91164 -9.91099 -9.91071 -9.91057 -9.91000 -9.90859 -9.90655 -9.90511 -9.90381 -1.01784 -0.93861 -0.87834 -0.79683 -0.77947 -0.76576 -0.74125 -0.71516 -0.68638 -0.68030 -0.67772 -0.66366 -0.65418 -0.60593 -0.59055 -0.56637 -0.55856 -0.54598 -0.53724 -0.51044 -0.49483 -0.48801 -0.46539 -0.45851 -0.44475 -0.43540 -0.43253 -0.42336 -0.41125 -0.41074 -0.39449 -0.39160 -0.38882 -0.38731 -0.38277 -0.37640 -0.37378 -0.36880 -0.36388 -0.35717 -0.34534 -0.33569 -0.32326 -0.31585 -0.31187 -0.30638 -0.30403 -0.29641 -0.29604 -0.27495 -0.26653 -0.26044 -0.23923 -0.22992 -0.22558 -0.21955 -0.20975 -0.19770 -0.11314 -0.08194 -0.05631 -0.04918 -0.03908 -0.01089 0.00653 0.02740 0.03414 0.08034 0.08500 0.08732 0.10353 0.10719 0.11360 0.12045 0.12521 0.12907 0.13088 0.13637 0.13987 0.14583 0.14970 0.16030 0.16644 0.16688 0.18376 0.18907 0.19135 0.19805 0.20056 0.20370 0.20885 0.21465 0.21735 0.22207 0.22252 0.23008 0.24269 0.24672 0.25002 0.25699 0.26067 0.26543 0.26865 0.27408 0.27921 0.28348 0.28867 0.29211 0.29621 0.29735 0.30303 0.30842 0.31567 0.32043 0.32782 0.33302 0.33463 0.34574 0.35291 0.35344 0.35751 0.36047 0.36393 0.36753 0.37050 0.37322 0.37761 0.38287 0.38555 0.39185 0.39428 0.40037 0.40456 0.40900 0.41327 0.41494 0.41979 0.42855 0.43285 0.43448 0.44150 0.45161 0.45648 0.46182 0.47277 0.47659 0.48637 0.49967 0.50464 0.50695 0.50925 0.54170 0.54334 0.55701 0.57732 0.57883 0.58907 0.59518 0.60716 0.61008 0.62304 0.62763 0.64022 0.65057 0.66419 0.67155 0.68482 0.69708 0.70422 0.71068 0.72291 0.73495 0.74290 0.74610 0.79253 0.80283 0.81360 0.81766 0.82748 0.84255 0.85511 0.87566 0.90106 0.91659 0.92456 0.93738 0.94834 0.95887 0.98358 0.98723 0.99602 1.00070 1.01424 1.02336 1.03857 1.04679 1.05749 1.07284 1.07837 1.09471 1.11087 1.12996 1.14678 1.16282 1.18324 1.18800 1.20547 1.23355 1.23569 1.25578 1.28873 1.29678 1.32211 1.33634 1.37456 1.44004 1.45136 1.48244 1.50526 1.51229 1.68206 1.76193 22.24330 22.41202 22.45328 22.49627 22.50929 22.52144 22.55619 22.57069 22.57805 22.59074 22.61786 22.66074 22.68003 22.69063 22.69877 22.72909 22.76066 22.76817 22.77253 22.79121 22.80022 31.56862 41.50201 41.55283 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290277 -0.257877 -0.045140 -0.281502 0.313868 0.254014 0.430761 0.165953 -0.402333 0.059966 -0.490381 -0.388709 -0.383487 -0.436719 0.339355 -0.240614 -0.240173 0.168803 -0.377292 -0.368333 -0.248418 -0.230144 -0.239827 -0.498466 0.300562 0.238663 0.269895 0.277982 0.243872 0.230640 0.229613 0.220961 0.268786 0.226127 0.227123 0.230004 0.244363 0.244875 0.233507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.290277 -0.257877 -0.045140 -0.281502 0.313868 0.254014 0.430761 0.165953 -0.101771 0.059966 -0.251718 -0.118814 -0.105506 -0.192847 0.339355 -0.009974 -0.010560 0.168803 -0.156331 -0.099548 -0.022291 -0.003021 -0.009823 0.224279 0.00000 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