Gaussian 09 GINC-KIMIK2025 CBGUSER 000239013 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31024.inp" -scrdir="/scratch/" chk=000239013.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 000239013 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 9 12 10 13 11 14 10 11 7 8 22 23 10 11 24 9 25 26 27 28 15 16 17 29 30 18 31 32 19 33 20 34 35 36 37 38 39 40 21 41 21 42 43 1.4639 1.3745 1.3705 1.4663 1.3729 1.4663 1.2058 1.2054 1.5388 1.5323 1.113 1.1093 1.5205 1.5198 1.1307 1.5235 1.1139 1.1132 1.1038 1.1027 1.4003 1.412 1.5132 1.1044 1.1056 1.5128 1.1055 1.1042 1.4004 1.0832 1.39 1.0864 1.0964 1.098 1.1009 1.0962 1.101 1.0986 1.3952 1.09 1.4041 1.09 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 10 11 7 7 7 8 8 22 6 6 6 10 10 11 6 6 6 9 9 25 1 1 1 8 8 27 2 2 4 3 3 5 1 1 15 2 2 2 17 17 29 3 3 3 18 18 31 12 12 19 12 12 20 13 13 13 35 35 36 14 14 14 38 38 39 15 15 21 16 16 21 19 19 20 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 13 14 8 22 23 22 23 23 10 11 24 11 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 7 7 5 7 7 15 16 16 17 29 30 29 30 30 18 31 32 31 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 42 42 20 43 43 118.2587 118.1232 118.1469 113.4756 109.0789 108.8069 109.2212 109.8984 106.0928 110.1279 112.0149 108.3103 110.6351 107.9948 107.6135 111.6568 110.1517 110.2676 109.5231 109.531 105.5262 103.68 108.3592 108.5131 112.073 113.2803 110.5506 123.2589 107.4865 129.2377 122.7208 107.6451 129.5811 125.4605 112.6965 121.843 109.8445 108.3997 100.5434 112.8424 113.4312 110.9855 109.7047 100.5411 108.4038 113.4469 112.8854 111.0524 118.2211 121.8718 119.907 118.517 119.4741 122.0086 111.4978 111.5976 111.2147 107.7915 107.4581 107.0564 111.5963 111.3681 111.6182 107.4608 107.7858 106.7666 120.895 119.2117 119.8932 120.6072 119.7208 119.672 119.9166 120.2377 119.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 13 13 10 10 10 14 14 11 11 11 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 11 11 24 24 6 6 10 10 24 24 6 6 6 25 25 25 26 26 26 1 1 16 16 1 1 15 15 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 12 12 33 33 12 12 34 34 15 15 41 41 16 16 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 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 19 19 19 19 20 20 20 20 9 9 9 12 12 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 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 21 21 8 27 28 15 16 4 7 17 29 30 5 7 18 31 32 10 11 24 10 11 24 10 11 24 9 25 26 9 25 26 9 25 26 2 4 2 4 2 4 3 5 3 5 3 5 1 27 28 1 27 28 1 27 28 19 33 19 33 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 -179.8521 -60.6246 59.4527 -0.2986 179.8174 0.5767 179.2066 76.4072 -47.3031 -163.779 -5.5933 176.8231 -75.853 164.3752 47.8239 -61.3391 62.237 -179.2342 60.6662 -175.7577 -57.2289 175.9839 -60.44 58.0888 177.0265 -61.0538 55.0158 55.1003 177.02 -66.9103 -60.9012 61.0185 177.0882 -98.8284 79.6924 136.7962 -44.683 19.2614 -162.2179 165.2967 -12.0654 -71.4126 111.2253 46.3559 -131.0062 -69.1494 174.2025 48.269 168.5695 51.9213 -74.0122 53.2844 -63.3638 170.7027 -179.8515 0.2684 0.0224 -179.8576 179.8681 -0.3068 -0.0206 179.8045 170.969 50.3636 -69.1126 -67.9566 171.438 51.9618 59.3506 -61.2548 179.269 -170.5006 69.4063 -49.8198 -58.9612 -179.0543 61.7196 68.4899 -51.6032 -170.8293 0.0207 -179.9659 179.9032 -0.0834 -0.0242 179.9517 -179.8447 0.1312 -0.0649 -179.9986 179.9216 -0.0121 0.0666 -179.9994 -179.9094 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11996 LenP2D= 36853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00384 0.00424 0.00453 0.00522 0.00559 0.00594 0.00778 0.00800 0.00846 0.01983 0.02002 0.02030 0.02049 0.02071 0.02084 0.02087 0.02104 0.02117 0.02126 0.02155 0.02190 0.03596 0.03644 0.04122 0.04339 0.04465 0.04852 0.04935 0.05112 0.05153 0.05220 0.05363 0.05546 0.05588 0.05637 0.05694 0.05793 0.05851 0.05859 0.06660 0.08226 0.08735 0.11031 0.11579 0.11608 0.12173 0.12459 0.13497 0.13719 0.13757 0.15068 0.15935 0.15991 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16035 0.16049 0.16997 0.20514 0.21527 0.21931 0.21998 0.22001 0.22047 0.22165 0.23030 0.23288 0.24004 0.24744 0.24976 0.24991 0.25192 0.25451 0.25912 0.27283 0.29270 0.29754 0.30331 0.30512 0.30705 0.31037 0.31115 0.31743 0.32228 0.32377 0.32720 0.33038 0.33075 0.33089 0.33197 0.33224 0.33278 0.33377 0.33573 0.33609 0.33859 0.33947 0.34091 0.34116 0.34812 0.34840 0.35223 0.35271 0.35677 0.36132 0.36177 0.37614 0.41174 0.41669 0.44703 0.45426 0.45861 0.46981 0.47719 0.50018 0.51825 0.90583 1.00786 RFO step: Lambda=-4.76991768D-07. 1 2 3 0.00217884 0.00000238 0.00000000 0.00000160 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.79301 2.65189 2.63340 2.83209 2.62791 2.83061 2.36480 2.36418 2.94084 2.91861 2.08679 2.09225 2.89329 2.89712 2.08998 2.88931 2.08868 2.08849 2.09606 2.09856 2.68005 2.68039 2.89247 2.08658 2.08150 2.89286 2.08156 2.08690 2.67396 2.06721 2.66148 2.06846 2.08982 2.08546 2.08395 2.08990 2.08366 2.08467 2.66788 2.07138 2.67871 2.07102 2.06934 2.05912 2.03401 2.04005 2.00684 1.89270 1.87393 1.90821 1.90207 1.87571 1.94258 1.96418 1.89110 1.92819 1.86335 1.86972 1.95359 1.91302 1.93336 1.88684 1.89944 1.87535 1.87395 1.90765 1.90911 1.93439 1.93870 1.89968 2.16259 1.91481 2.20465 2.16169 1.91463 2.20606 2.17153 2.01379 2.09787 1.92837 1.89268 1.80611 1.94490 1.96024 1.92579 1.92734 1.80551 1.89281 1.95945 1.94758 1.92514 2.08184 2.11478 2.08656 2.09071 2.07066 2.12182 1.91422 1.93609 1.93268 1.88970 1.88916 1.90085 1.91332 1.93565 1.93504 1.89002 1.89315 1.89556 2.11026 2.07901 2.09392 2.10429 2.08382 2.09507 2.08140 2.10092 2.10086 3.13075 -1.05300 1.02529 -0.00017 3.14086 0.00268 3.09585 1.50171 -0.63458 -2.67970 -0.09138 3.09095 -1.47051 2.71269 0.66855 -0.99240 1.18291 -3.03610 1.14930 -2.95857 -0.89440 -3.11204 -0.93674 1.12744 -3.09984 -1.00646 1.05997 1.04998 -3.13982 -1.07339 -0.99557 1.09782 -3.11894 -1.55776 1.53395 2.53002 -0.66145 0.50276 -2.68871 3.10091 0.00135 -0.99909 2.18453 1.02420 -2.07536 -1.10122 3.09959 0.98542 3.07332 0.99095 -1.12323 1.04153 -1.04085 3.12817 -3.14159 0.00036 0.00059 -3.14064 3.14158 -0.00067 -0.00056 3.14038 3.06174 0.97511 -1.13763 -1.11605 3.08051 0.96776 1.05488 -1.03175 3.13870 -3.05487 1.14215 -0.96520 -1.04986 -3.13603 1.03980 1.12166 -0.96451 -3.07185 -0.00023 3.14138 3.14102 -0.00056 0.00015 -3.14153 -3.14077 0.00074 -0.00018 -3.14155 3.14140 0.00003 0.00022 3.14159 -3.14129 0.00009 0.00001 0.00001 0.00017 0.00005 0.00006 0.00007 0.00008 0.00015 -0.00007 -0.00004 0.00004 0.00000 0.00002 -0.00009 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00002 -0.00007 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00007 -0.00008 0.00000 -0.00001 -0.00003 0.00004 -0.00006 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00006 0.00006 -0.00001 0.00003 0.00006 -0.00008 0.00004 -0.00001 -0.00003 0.00018 -0.00005 -0.00006 -0.00003 -0.00004 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 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-0.00053 -0.00074 -0.00088 -0.00071 -0.00092 -0.00106 0.00008 0.00003 0.00016 0.00010 -0.00011 -0.00003 -0.00018 -0.00010 0.00047 0.00038 0.00035 0.00103 0.00094 0.00091 0.00043 0.00034 0.00031 -0.00027 -0.00018 -0.00035 -0.00018 -0.00010 -0.00027 -0.00045 -0.00036 -0.00053 0.00001 -0.00002 0.00006 0.00004 0.00003 0.00007 -0.00005 -0.00001 -0.00015 -0.00003 -0.00013 -0.00001 0.00013 0.00001 0.00009 -0.00003 0.00004 0.00004 0.00030 0.00011 0.00015 0.00018 0.00012 0.00016 -0.00013 -0.00010 0.00011 0.00000 0.00006 -0.00020 0.00008 -0.00009 0.00001 -0.00003 -0.00006 0.00004 0.00002 -0.00011 0.00015 0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00017 -0.00005 -0.00015 0.00001 0.00001 -0.00004 -0.00014 0.00001 -0.00011 -0.00002 -0.00005 -0.00005 -0.00013 -0.00003 -0.00003 -0.00006 -0.00020 0.00008 0.00010 0.00003 -0.00042 0.00030 -0.00002 0.00000 0.00017 -0.00018 0.00006 -0.00019 -0.00009 0.00024 -0.00027 0.00000 0.00005 0.00018 -0.00001 0.00007 -0.00015 0.00016 -0.00022 0.00016 0.00020 -0.00015 -0.00025 0.00025 -0.00004 -0.00003 0.00019 -0.00016 0.00016 -0.00005 -0.00011 0.00081 0.00006 -0.00026 -0.00006 -0.00029 -0.00025 0.00027 -0.00003 0.00008 -0.00016 -0.00002 -0.00012 0.00005 0.00004 -0.00008 0.00008 -0.00005 -0.00004 -0.00008 -0.00009 -0.00017 0.00002 0.00009 0.00025 -0.00019 -0.00008 0.00004 0.00008 -0.00008 0.00023 0.00000 -0.00007 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00006 0.00025 0.00003 -0.00033 -0.00062 0.00184 0.00117 -0.00101 -0.00149 -0.00109 0.00057 0.00054 -0.00078 -0.00070 -0.00058 -0.00150 -0.00175 -0.00152 -0.00102 -0.00127 -0.00104 -0.00123 -0.00148 -0.00125 -0.00065 -0.00060 -0.00048 -0.00099 -0.00094 -0.00082 -0.00114 -0.00109 -0.00097 -0.00164 -0.00234 -0.00139 -0.00209 -0.00153 -0.00222 0.00080 0.00076 0.00074 0.00071 0.00067 0.00064 0.00023 0.00004 -0.00002 0.00028 0.00009 0.00004 0.00010 -0.00009 -0.00014 -0.00009 -0.00010 0.00021 0.00020 0.00007 0.00013 -0.00020 -0.00015 0.00005 0.00015 0.00001 0.00064 0.00073 0.00059 0.00004 0.00014 0.00000 -0.00001 0.00006 -0.00020 0.00002 0.00010 -0.00017 -0.00028 -0.00020 -0.00047 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00008 -0.00005 0.00003 -0.00016 -0.00003 -0.00017 -0.00005 0.00017 0.00004 0.00010 -0.00003 2.79305 2.65193 2.63370 2.83220 2.62806 2.83079 2.36492 2.36434 2.94072 2.91850 2.08689 2.09226 2.89335 2.89692 2.09006 2.88922 2.08868 2.08846 2.09600 2.09860 2.68007 2.68028 2.89262 2.08659 2.08151 2.89291 2.08156 2.08689 2.67379 2.06717 2.66133 2.06848 2.08983 2.08542 2.08381 2.08991 2.08355 2.08464 2.66783 2.07133 2.67857 2.07099 2.06931 2.05907 2.03380 2.04013 2.00694 1.89273 1.87351 1.90851 1.90206 1.87571 1.94274 1.96400 1.89117 1.92800 1.86325 1.86996 1.95332 1.91302 1.93341 1.88702 1.89943 1.87542 1.87380 1.90781 1.90889 1.93455 1.93890 1.89953 2.16234 1.91507 2.20461 2.16166 1.91481 2.20591 2.17169 2.01374 2.09776 1.92918 1.89274 1.80584 1.94484 1.95996 1.92553 1.92761 1.80548 1.89289 1.95929 1.94756 1.92501 2.08189 2.11482 2.08648 2.09079 2.07061 2.12179 1.91414 1.93599 1.93252 1.88972 1.88924 1.90110 1.91313 1.93557 1.93508 1.89011 1.89307 1.89579 2.11026 2.07894 2.09398 2.10429 2.08383 2.09507 2.08139 2.10101 2.10079 3.13081 -1.05275 1.02533 -0.00049 3.14025 0.00452 3.09702 1.50070 -0.63607 -2.68079 -0.09081 3.09149 -1.47128 2.71198 0.66797 -0.99389 1.18116 -3.03762 1.14829 -2.95984 -0.89543 -3.11327 -0.93822 1.12619 -3.10049 -1.00705 1.05950 1.04899 -3.14076 -1.07421 -0.99671 1.09673 -3.11991 -1.55940 1.53162 2.52863 -0.66354 0.50123 -2.69094 3.10171 0.00211 -0.99835 2.18524 1.02487 -2.07473 -1.10099 3.09963 0.98540 3.07360 0.99104 -1.12319 1.04163 -1.04094 3.12802 3.14151 0.00026 0.00081 -3.14044 -3.14154 -0.00055 -0.00076 3.14023 3.06179 0.97526 -1.13762 -1.11541 3.08124 0.96836 1.05492 -1.03161 3.13869 -3.05488 1.14221 -0.96540 -1.04984 -3.13594 1.03964 1.12139 -0.96471 -3.07232 -0.00026 3.14136 3.14100 -0.00056 0.00015 -3.14145 -3.14082 0.00077 -0.00034 -3.14158 3.14123 -0.00002 0.00039 -3.14155 -3.14119 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000033 0.008661 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.691368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 9 12 10 13 11 14 10 11 7 8 22 23 10 11 24 9 25 26 27 28 15 16 17 29 30 18 31 32 19 33 20 34 35 36 37 38 39 40 21 41 21 42 43 1.478 1.4033 1.3935 1.4987 1.3906 1.4979 1.2514 1.2511 1.5562 1.5445 1.1043 1.1072 1.5311 1.5331 1.106 1.529 1.1053 1.1052 1.1092 1.1105 1.4182 1.4184 1.5306 1.1042 1.1015 1.5308 1.1015 1.1043 1.415 1.0939 1.4084 1.0946 1.1059 1.1036 1.1028 1.1059 1.1026 1.1032 1.4118 1.0961 1.4175 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 10 11 7 7 7 8 8 22 6 6 6 10 10 11 6 6 6 9 9 25 1 1 1 8 8 27 2 2 4 3 3 5 1 1 15 2 2 2 17 17 29 3 3 3 18 18 31 12 12 19 12 12 20 13 13 13 35 35 36 14 14 14 38 38 39 15 15 21 16 16 21 19 19 20 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 13 14 8 22 23 22 23 23 10 11 24 11 24 24 9 25 26 25 26 26 8 27 28 27 28 28 4 7 7 5 7 7 15 16 16 17 29 30 29 30 30 18 31 32 31 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 42 42 20 43 43 117.979 116.5401 116.8863 114.9832 108.4439 107.3684 109.3323 108.9809 107.4705 111.3014 112.5393 108.3522 110.4771 106.7618 107.1272 111.9327 109.6081 110.7732 108.1078 108.83 107.4495 107.3696 109.3 109.3841 110.8324 111.0794 108.8434 123.907 109.7108 126.317 123.8558 109.7 126.398 124.4197 115.3814 120.199 110.4873 108.4426 103.4823 111.4346 112.3136 110.3394 110.4286 103.4483 108.4503 112.2681 111.588 110.3023 119.2808 121.1681 119.551 119.7886 118.6399 121.5715 109.6766 110.9296 110.7346 108.2721 108.2407 108.9108 109.6251 110.9045 110.8696 108.2904 108.4695 108.6078 120.9089 119.1185 119.9726 120.5672 119.3939 120.0389 119.2556 120.374 120.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 13 13 10 10 10 14 14 11 11 11 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 11 11 24 24 6 6 10 10 24 24 6 6 6 25 25 25 26 26 26 1 1 16 16 1 1 15 15 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 12 12 33 33 12 12 34 34 15 15 41 41 16 16 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 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 19 19 19 19 20 20 20 9 9 9 12 12 10 10 13 13 13 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 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 21 8 27 28 15 16 4 7 17 29 30 5 7 18 31 32 10 11 24 10 11 24 10 11 24 9 25 26 9 25 26 9 25 26 2 4 2 4 2 4 3 5 3 5 3 5 1 27 28 1 27 28 1 27 28 19 33 19 33 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 179.3788 -60.3325 58.745 -0.0095 179.9581 0.1536 177.3791 86.0418 -36.3587 -153.5353 -5.2356 177.0983 -84.2538 155.4255 38.3049 -56.8601 67.7757 -173.9555 65.8503 -169.5139 -51.2451 -178.307 -53.6711 64.5976 -177.608 -57.6657 60.7321 60.1593 -179.8984 -61.5007 -57.0419 62.9004 -178.7018 -89.253 87.8891 144.9596 -37.8983 28.8059 -154.052 177.6692 0.0771 -57.2434 125.1646 58.6824 -118.9096 -63.0953 177.5934 56.4603 176.0883 56.777 -64.3561 59.6751 -59.6362 179.2307 180.0001 0.0206 0.0341 -179.9455 -180.001 -0.0386 -0.032 179.9304 175.4247 55.8698 -65.1814 -63.9451 176.4999 55.4488 60.4401 -59.1148 179.834 -175.0311 65.4402 -55.302 -60.1527 -179.6815 59.5764 64.2666 -55.2622 -176.0043 -0.0129 179.9879 179.967 -0.0322 0.0085 -179.9965 -179.9528 0.0423 -0.0102 -179.9977 179.989 0.0015 0.0125 -180.0 -179.9825 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982074 0.000000 6.474049 3.680188 0.000000 4.672356 2.268258 3.450439 0.000000 5.307846 4.612642 2.264239 3.671249 0.000000 2.922219 3.230576 3.697515 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2.859734 1.251399 3.554884 2.548947 1.531064 3.074890 4.502214 0.000000 5.382712 3.647931 1.390629 2.946488 1.251069 2.569295 1.533091 3.206873 4.567159 2.517305 0.000000 1.403321 6.367586 7.979302 6.550373 6.623121 4.249239 5.740864 3.742263 2.469798 6.133662 6.700695 0.000000 5.887134 1.498678 4.891365 2.777755 6.007889 4.530066 3.793445 4.996556 6.161339 2.460554 4.907994 7.114012 0.000000 7.806971 5.251967 1.497894 4.273953 2.782975 5.028982 3.794867 5.516938 6.889240 4.241803 2.462012 9.128501 6.215081 0.000000 2.496118 7.560488 8.703071 7.486169 7.042382 5.085735 6.621904 4.403566 2.901527 7.156217 7.354071 1.418221 8.369771 9.707894 0.000000 2.384862 6.657495 8.809868 7.211705 7.707440 5.070687 6.463558 4.797625 3.742543 6.709783 7.616318 1.418400 7.245834 10.068710 2.459045 0.000000 7.318173 2.488896 4.909912 3.349035 6.518124 5.612659 4.539932 6.145801 7.446223 3.228508 5.339289 8.587074 1.530629 6.043099 9.808476 8.763495 0.000000 8.125366 5.711216 2.487541 4.155469 3.363517 5.622783 4.486746 5.725148 7.116685 4.561849 3.212697 9.460591 6.421500 1.530835 9.992073 10.456831 6.192907 0.000000 3.761814 8.799101 10.085963 8.843586 8.418675 6.424593 7.968600 5.810477 4.315644 8.492022 8.737819 2.444701 9.551720 11.099769 1.414998 2.823756 11.025975 11.403453 0.000000 3.687437 8.037877 10.172767 8.609513 8.974152 6.408922 7.834078 6.108699 4.913874 8.117550 8.953531 2.445468 8.587001 11.409494 2.831465 1.408393 10.109956 11.804888 2.440998 0.000000 4.234221 9.019723 10.760203 9.350693 9.299091 7.000992 8.510253 6.545089 5.154830 8.924282 9.462951 2.833948 9.659606 11.889187 2.459196 2.454272 11.172981 12.246436 1.411781 1.417510 0.000000 2.595832 3.008749 4.553604 3.744664 3.977978 1.104279 2.174550 2.175776 2.789722 2.823099 3.497975 3.821050 4.242967 5.911962 4.880082 4.374367 5.484465 6.547527 6.122238 5.726653 6.489408 0.000000 3.316517 4.137390 4.009360 4.275252 2.744623 1.107172 2.162490 2.173371 2.760607 3.483196 2.733390 4.418270 5.530211 5.103197 5.043872 5.325892 6.533280 5.866753 6.337793 6.559310 7.005557 1.783076 0.000000 4.952099 2.406300 2.609645 3.282158 3.150596 2.174590 1.105970 3.538579 4.720036 2.131668 2.138269 6.217723 3.890315 4.046274 7.161711 6.789694 4.517968 5.009432 8.442542 8.127356 8.878961 2.429456 2.502376 0.000000 3.376918 4.561641 4.141049 3.390340 2.517996 2.180076 2.849796 1.105281 2.147052 3.400285 2.870601 4.585615 5.573162 4.936696 5.000500 5.758797 6.540059 5.010170 6.412316 7.011712 7.300975 3.089081 2.522875 3.866576 0.000000 2.647345 3.604369 4.703711 2.727524 3.844829 2.194895 2.891314 1.105182 2.156369 2.758918 3.635472 3.984577 4.330470 5.799446 4.802411 4.867842 5.527453 5.821098 6.166233 6.213132 6.776512 2.534809 3.098588 3.850727 1.782039 0.000000 2.120954 5.952306 6.540426 5.158725 4.877904 3.513776 4.789554 2.185007 1.109190 5.151683 5.238210 2.759039 6.743760 7.409285 2.854359 4.077112 8.013082 7.429643 4.206179 5.107138 5.170039 3.814796 3.771730 5.654102 2.474672 2.504315 0.000000 2.123021 5.826937 6.060073 5.475188 4.239470 2.786051 4.243371 2.189133 1.110512 5.097218 4.675871 2.749689 6.930127 6.958835 2.833513 4.072294 8.163813 7.330703 4.185255 5.097690 5.154007 3.119873 2.537273 4.880678 2.529156 3.091451 1.805330 0.000000 5.596867 2.124202 5.183106 2.458181 6.036634 4.584638 4.034034 4.697215 5.820221 2.579198 5.064375 6.814168 1.104170 6.429436 8.021647 7.007690 2.190264 6.406798 9.208488 8.342403 9.361576 4.378727 5.661725 4.405658 5.241489 3.848091 6.241702 6.705230 0.000000 5.946820 2.056464 5.759438 3.765314 6.778536 4.932253 4.410580 5.487370 6.469883 3.278414 5.690367 7.047372 1.101484 7.144112 8.384273 6.965018 2.199166 7.456247 9.465230 8.240016 9.414229 4.404488 5.898259 4.349102 6.214350 4.846700 7.101608 7.229361 1.810506 0.000000 8.647811 5.586934 2.055353 4.906595 3.767218 5.784338 4.426321 6.432790 7.825519 4.786456 3.283489 9.978360 6.476909 1.101516 10.623782 10.842099 6.081312 2.198810 12.005390 12.192584 12.736935 6.566870 5.855537 4.444329 5.942951 6.677791 8.404749 7.890435 6.826924 7.373318 0.000000 7.800805 5.887815 2.123745 4.957027 2.464311 5.067644 4.066803 5.550227 6.779919 4.831198 2.593932 9.049363 6.993222 1.104340 9.496842 10.068950 6.970503 2.192497 10.862955 11.358221 11.729151 6.023091 4.912194 4.309757 4.879324 6.022557 7.303243 6.680950 7.196396 7.870854 1.810263 0.000000 2.786436 7.670580 8.342063 7.321108 6.490639 4.944463 6.449065 4.110908 2.593283 7.076413 6.965844 2.194060 8.556195 9.216196 1.093923 3.457202 9.925497 9.442261 2.173874 3.925291 3.443697 4.980229 4.805153 7.079026 4.484093 4.637702 2.362683 2.335927 8.178044 8.706098 10.180721 8.929982 0.000000 2.563037 5.960003 8.492807 6.767759 7.671525 4.870383 6.110790 4.784147 4.038409 6.205071 7.403251 2.167548 6.444180 9.833768 3.440477 1.094584 7.964015 10.250522 3.918108 2.189963 3.455214 4.014699 5.275192 6.351193 5.836387 4.709922 4.504899 4.506809 6.269840 6.056503 10.536133 9.935963 4.350338 0.000000 8.013253 3.444207 5.954100 4.157842 7.542121 6.567811 5.583836 6.984138 8.226572 4.203987 6.389817 9.228512 2.169263 7.017291 10.479818 9.308059 1.105883 7.035981 11.652340 10.614223 11.724886 6.376598 7.532092 5.596955 7.404438 6.257674 8.720774 9.015996 2.553519 2.542383 7.029848 7.980294 10.647955 8.460783 0.000000 7.755003 2.721952 4.921266 4.027504 6.709795 5.844543 4.680642 6.618407 7.913998 3.627504 5.474446 9.009145 2.183464 6.059617 10.248194 9.142980 1.103576 6.438860 11.451581 10.476890 11.566371 5.672119 6.652206 4.398457 7.027107 6.143447 8.590985 8.526440 3.107245 2.551945 5.938053 6.963669 10.384594 8.315476 1.790570 0.000000 7.492145 2.792849 4.295837 2.879687 6.007114 5.578491 4.365607 5.998874 7.404402 3.045707 4.871231 8.825735 2.180400 5.264368 9.954771 9.165792 1.102777 5.251985 11.237616 10.545366 11.514883 5.666629 6.471304 4.492512 6.210531 5.403426 7.904871 8.103364 2.514218 3.110643 5.313799 6.253540 9.952540 8.459002 1.789567 1.795228 0.000000 9.128498 6.794402 3.442378 5.235074 4.176867 6.645077 5.542611 6.714637 8.051832 5.665732 4.194753 10.439020 7.472074 2.168815 10.895208 11.479110 7.143086 1.105926 12.299348 12.810709 13.196880 7.598537 6.803792 6.017816 5.923250 6.848171 8.313474 8.203938 7.456060 8.514143 2.539331 2.557404 10.283756 11.309355 7.942602 7.354176 6.162076 0.000000 7.462188 5.709855 2.796006 3.892296 2.902856 5.193018 4.301171 5.039518 6.355244 4.418466 3.029575 8.759050 6.448979 2.182610 9.200646 9.829116 6.450484 1.102624 10.606779 11.147602 11.509555 6.180501 5.444771 5.024009 4.211487 5.151450 6.558054 6.586002 6.283975 7.477875 3.111830 2.518264 8.596087 9.706911 7.286369 6.826603 5.550336 1.790040 0.000000 8.283792 5.343936 2.715080 3.756290 4.033037 5.842296 4.592934 5.937975 7.402968 4.308293 3.596597 9.656920 5.827417 2.182573 10.303432 10.559777 5.429109 1.103157 11.717934 11.937208 12.477119 6.658264 6.265250 5.100142 5.351057 5.837742 7.706329 7.759144 5.792547 6.896750 2.553201 3.107795 9.834986 10.259775 6.183251 5.738017 4.415753 1.792492 1.791366 0.000000 4.658660 9.721515 10.736873 9.622626 8.917857 7.180109 8.726590 6.493735 4.966619 9.319590 9.363472 3.434627 10.512241 11.655589 2.170997 3.919872 11.965563 11.926400 1.096130 3.437076 2.177347 6.989508 6.998939 9.234471 6.959103 6.915290 4.728167 4.703986 10.143272 10.477869 12.594296 11.341529 2.487922 5.014170 12.612530 12.402294 12.120364 12.767101 11.083601 12.308306 0.000000 4.552096 8.467598 10.882591 9.237750 9.836007 7.155893 8.507774 6.964764 5.874156 8.705992 9.720399 3.435902 8.908584 12.177363 3.927390 2.167901 10.426780 12.603594 3.436428 1.095938 2.183058 6.365261 7.354112 8.717249 7.922623 6.990364 6.107613 6.100505 8.708227 8.436355 12.911437 12.175696 5.021227 2.519472 10.859740 10.759973 10.957722 13.634025 11.992334 12.678842 4.346573 0.000000 5.328964 10.071150 11.841472 10.437638 10.355568 8.079503 9.590465 7.634241 6.227733 10.009145 10.540464 3.928995 10.682298 12.964355 3.450946 3.446253 12.201826 13.328287 2.180749 2.185876 1.095047 7.552875 8.049871 9.932912 8.371227 7.863384 6.198208 6.181258 10.385843 10.391719 13.811004 12.782391 4.345403 4.363462 12.727530 12.586376 12.571104 14.270459 12.582229 13.568367 2.513099 2.519770 0.000000 0.4961945 0.1177344 0.0997502 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= 242 242 242 242 243 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 11858 LenP2D= 36245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 240 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -997.283138518972 -997.255711905798 0.027426613173 -997.564101991279 -0.308390085481 -997.540643321271 0.023458670008 -997.711856259775 -0.171212938505 -997.743656636543 -0.031800376767 -997.744324554294 -0.000667917751 -997.744517940237 -0.000193385943 -997.744532106622 -0.000014166385 -997.744699647994 -0.000167541371 -997.744697878014 0.000001769979 -997.744700321849 -0.000002443835 -997.744700294187 0.000000027661 -997.744700345728 -0.000000051541 -997.744700348583 -0.000000002855 -997.744700348741 -0.000000000158 -997.744700348759 -0.000000000018 -997.744700348765 -0.000000000006 -997.744700349 18 9.939947630045e+02 -5.658118465599e+03 2.002998275884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38538625e-01 1.30638118e-01 -5.04470830e-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 40 41 42 43 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 1 1 1 1 1 1 0.010371364 -0.001372580 -0.000873104 -0.003042614 0.007319631 -0.018271531 0.009049130 0.017491988 -0.004269061 0.006113430 -0.023600942 0.066777033 -0.033807641 -0.060144731 0.014104275 -0.008080461 0.004993322 -0.003648942 -0.004197705 0.002569626 -0.016341918 0.002208155 -0.014109612 0.008100412 0.007484717 0.006008784 0.005926476 -0.003271832 0.012144963 -0.059194654 0.022336838 0.050187293 -0.014884376 0.005456089 0.011576070 0.000650146 -0.005289576 0.009269492 -0.002379265 0.006517599 0.001002101 -0.008858751 0.000013913 -0.003639669 -0.000305657 -0.002208455 -0.001648807 0.000030961 0.009591273 -0.003794197 0.005237228 -0.000282028 -0.004631624 0.011090157 -0.008606307 -0.006446439 -0.000597375 -0.003280124 0.011591172 0.001343038 -0.009437439 0.004627320 0.000665170 0.002386822 -0.003655438 0.000975535 0.001212583 -0.001017418 0.000924391 -0.001734530 -0.006546056 0.015600798 -0.002864762 0.005319810 -0.002567026 -0.005432101 -0.001624921 -0.003596119 -0.000489986 -0.004634345 0.000667477 -0.000103225 -0.005297699 -0.003067060 0.001650514 0.002267081 0.001651633 0.002700515 0.002297951 0.006912600 0.001339844 -0.007457911 0.001635117 0.002088728 -0.002223578 0.000408595 0.001615020 -0.006829897 -0.000790871 0.004679277 0.001716646 0.000075405 0.000923498 0.005364697 0.002818186 0.000463965 0.001590568 -0.004880233 -0.001464418 -0.000871446 0.001590854 0.004287864 -0.004271552 -0.001521560 -0.001819988 -0.001198885 -0.000874739 0.002691680 0.003993282 -0.000785246 -0.003359930 -0.002478677 -0.000232429 -0.000604577 0.004175737 0.000467046 -0.005805120 0.001988887 0.000287387 0.066777033 0.012632090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.762742451434 -997.762942128978 -0.000199677544 -997.762939390855 0.000002738123 -997.763011002452 -0.000071611597 -997.763009865663 0.000001136789 -997.763011457303 -0.000001591640 -997.763011471222 -0.000000013919 -997.763011492024 -0.000000020802 -997.763011493651 -0.000000001627 -997.763011493813 -0.000000000163 -997.763011493790 0.000000000024 -997.763011494 11 9.929296384095e+02 -5.596223857998e+03 1.972759037111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -18.809018 -18.808117 -18.783932 -18.766644 -18.764208 -10.034942 -10.034514 -9.958957 -9.958953 -9.958429 -9.949740 -9.937844 -9.904706 -9.904263 -9.903198 -9.901470 -9.897930 -9.896448 -9.895809 -9.893328 -9.892616 -1.014150 -1.007932 -0.959728 -0.935211 -0.933816 -0.768726 -0.753081 -0.712069 -0.703337 -0.687325 -0.672364 -0.656501 -0.614550 -0.601921 -0.575891 -0.550865 -0.538041 -0.520356 -0.516433 -0.489285 -0.479606 -0.466887 -0.450446 -0.435041 -0.432863 -0.421298 -0.418176 -0.410571 -0.406620 -0.404100 -0.397867 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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 -18.80902 -18.80812 -18.78393 -18.76664 -18.76421 -10.03494 -10.03451 -9.95896 -9.95895 -9.95843 -9.94974 -9.93784 -9.90471 -9.90426 -9.90320 -9.90147 -9.89793 -9.89645 -9.89581 -9.89333 -9.89262 -1.01415 -1.00793 -0.95973 -0.93521 -0.93382 -0.76873 -0.75308 -0.71207 -0.70334 -0.68733 -0.67236 -0.65650 -0.61455 -0.60192 -0.57589 -0.55086 -0.53804 -0.52036 -0.51643 -0.48929 -0.47961 -0.46689 -0.45045 -0.43504 -0.43286 -0.42130 -0.41818 -0.41057 -0.40662 -0.40410 -0.39787 -0.39105 -0.38288 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85936 0.94257 0.91293 1.04761 1.07457 1.30844 0.27045 0.26345 0.47066 1.13242 0.85925 0.95281 0.90014 1.22013 1.01229 1.17775 0.44293 0.17916 0.38504 1.13241 0.85926 0.95078 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0.00020 0.17095 0.28702 1.17435 0.81414 0.74982 0.54577 0.93264 0.90801 0.78590 0.09838 0.12417 0.25200 1.17423 0.81441 0.72796 0.67465 0.85190 0.93671 0.93035 0.10319 0.23080 0.21748 1.17422 0.81440 0.72806 0.67563 0.93366 0.92015 0.86576 0.22560 0.20016 0.12002 1.17443 0.81412 0.75466 0.53435 0.91978 0.92789 0.75173 0.07269 0.02952 0.24526 1.17443 0.81417 0.75729 0.51240 0.91097 0.93754 0.75115 -0.03722 0.12860 0.24908 1.17439 0.81421 0.75219 0.52665 0.93146 0.90476 0.77579 0.13573 -0.01117 0.25490 0.51075 0.23737 0.51106 0.27358 0.50476 0.21370 0.50815 0.24627 0.51173 0.25574 0.51475 0.26504 0.51357 0.28202 0.51038 0.25497 0.51589 0.25799 0.51599 0.26038 0.51050 0.25578 0.51698 0.23316 0.51232 0.24132 0.50692 0.27619 0.50851 0.26303 0.50823 0.24033 0.50701 0.27946 0.50828 0.24055 0.50793 0.25785 0.51630 0.26173 0.51618 0.25876 0.51589 0.25770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 H H H H H H -0.282359 -0.261930 -0.265772 -0.236399 -0.233596 -0.385250 -0.313425 -0.438954 -0.316794 0.253622 0.236334 0.377782 -0.264066 -0.267529 -0.350410 -0.385172 -0.661674 -0.657655 -0.224417 -0.198407 -0.258907 0.251875 0.215362 0.281543 0.245576 0.232532 0.220210 0.204402 0.234655 0.226119 0.223632 0.233717 0.249860 0.246356 0.216887 0.228461 0.251436 0.213524 0.251174 0.234223 0.221967 0.225058 0.226408 0.00000 7.94155541e-01 1.97958244e-01 -2.59705935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0185 0.5032 -0.6601 2.1825 -108.1444 -113.2565 -127.9898 1.8630 -3.7750 2.6049 8.3192 3.2071 -11.5263 1.8630 -3.7750 2.6049 81.0578 29.2366 92.2120 49.5852 -30.0115 20.8394 46.5521 -8.8199 43.6628 25.9412 -9665.2321 -2637.3527 -694.6181 744.7737 294.6293 804.7494 -307.5734 388.0023 -318.0331 -1833.8793 -2006.0367 -590.2061 -15.4700 112.3216 327.1957 0 -997.7630115 6.301E-9 4.947E-5 6.1851047,2.3843919,-8.5694966,1.3850608,-2.8066221,1.9366798 C01 [X(C16H22O5)] 0.7941555 0.1979582 -0.2597059 @ 0.000032568 0.000035956 -0.000030430 -0.000141812 0.000192384 0.000002159 0.000022590 0.000027051 0.000009135 -0.000033942 0.000001831 0.000105694 -0.000119977 -0.000106389 0.000011088 -0.000019117 -0.000028712 0.000074290 -0.000078969 -0.000098015 -0.000004908 0.000018124 -0.000000403 -0.000004988 0.000045569 -0.000015191 0.000040087 0.000089557 -0.000157008 -0.000135738 0.000027336 0.000218199 0.000013030 0.000006099 0.000004524 -0.000021501 0.000086773 -0.000128896 -0.000053295 -0.000005345 -0.000030694 -0.000002666 -0.000076229 0.000027432 0.000003000 -0.000076208 -0.000039914 0.000019933 0.000122237 0.000012845 0.000044633 -0.000014874 -0.000007288 0.000063815 0.000047155 -0.000004027 0.000002017 0.000024100 -0.000037445 0.000014960 0.000035580 0.000006314 -0.000005053 -0.000003906 0.000037490 -0.000023227 0.000036286 -0.000007119 -0.000011547 -0.000012224 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AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239013 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31705.inp" -scrdir="/scratch/" chk=000239013-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 000239013 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000186 0.000057 0.078313 0.026305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.995177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.7721660744 254 592 254 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.073940 0.000000 6.630554 3.807374 0.000000 5.164751 2.335287 3.170669 0.000000 5.405348 4.760348 2.331843 3.790627 0.000000 2.949737 3.218710 3.780519 3.326095 2.904057 0.000000 4.394749 2.392760 2.391980 2.485887 2.488331 1.556227 0.000000 2.423104 3.989423 4.471722 3.299528 3.184769 1.544461 2.614857 0.000000 1.477994 5.214731 5.899084 4.756159 4.323863 2.546984 3.960786 1.528957 0.000000 4.746348 1.393535 2.859734 1.251399 3.554883 2.548948 1.531064 3.074890 4.502215 0.000000 5.382712 3.647931 1.390630 2.946488 1.251068 2.569295 1.533091 3.206872 4.567159 2.517305 0.000000 1.403322 6.367587 7.979303 6.550374 6.623121 4.249240 5.740864 3.742264 2.469798 6.133663 6.700696 0.000000 5.887133 1.498678 4.891365 2.777755 6.007888 4.530065 3.793445 4.996556 6.161339 2.460554 4.907994 7.114012 0.000000 7.806971 5.251967 1.497894 4.273953 2.782975 5.028982 3.794867 5.516938 6.889241 4.241803 2.462012 9.128502 6.215081 0.000000 2.496118 7.560488 8.703071 7.486169 7.042381 5.085735 6.621903 4.403566 2.901526 7.156217 7.354070 1.418221 8.369770 9.707894 0.000000 2.384863 6.657495 8.809868 7.211705 7.707440 5.070687 6.463558 4.797625 3.742542 6.709783 7.616317 1.418400 7.245834 10.068710 2.459045 0.000000 7.318173 2.488896 4.909912 3.349034 6.518123 5.612659 4.539932 6.145800 7.446223 3.228508 5.339289 8.587074 1.530629 6.043099 9.808476 8.763495 0.000000 8.125365 5.711216 2.487540 4.155468 3.363517 5.622782 4.486746 5.725148 7.116685 4.561849 3.212697 9.460591 6.421499 1.530835 9.992072 10.456831 6.192907 0.000000 3.761815 8.799101 10.085963 8.843586 8.418674 6.424593 7.968599 5.810477 4.315643 8.492022 8.737818 2.444700 9.551720 11.099769 1.414998 2.823756 11.025974 11.403453 0.000000 3.687437 8.037877 10.172768 8.609514 8.974151 6.408922 7.834078 6.108700 4.913873 8.117551 8.953530 2.445468 8.587000 11.409494 2.831466 1.408393 10.109956 11.804888 2.440998 0.000000 4.234221 9.019723 10.760203 9.350694 9.299090 7.000992 8.510252 6.545089 5.154829 8.924282 9.462950 2.833948 9.659606 11.889187 2.459197 2.454271 11.172981 12.246436 1.411781 1.417510 0.000000 2.595831 3.008749 4.553604 3.744664 3.977978 1.104280 2.174550 2.175777 2.789722 2.823099 3.497975 3.821050 4.242967 5.911962 4.880081 4.374366 5.484465 6.547527 6.122238 5.726653 6.489408 0.000000 3.316516 4.137391 4.009360 4.275252 2.744622 1.107171 2.162490 2.173371 2.760607 3.483196 2.733390 4.418271 5.530211 5.103197 5.043871 5.325892 6.533280 5.866752 6.337793 6.559310 7.005556 1.783077 0.000000 4.952099 2.406300 2.609645 3.282158 3.150596 2.174590 1.105970 3.538579 4.720036 2.131669 2.138269 6.217724 3.890315 4.046273 7.161711 6.789695 4.517968 5.009431 8.442542 8.127356 8.878962 2.429456 2.502376 0.000000 3.376918 4.561642 4.141049 3.390340 2.517996 2.180076 2.849796 1.105280 2.147052 3.400285 2.870600 4.585616 5.573162 4.936696 5.000499 5.758797 6.540060 5.010170 6.412316 7.011712 7.300975 3.089081 2.522874 3.866576 0.000000 2.647345 3.604369 4.703711 2.727525 3.844829 2.194895 2.891313 1.105182 2.156368 2.758918 3.635472 3.984578 4.330469 5.799446 4.802411 4.867842 5.527452 5.821098 6.166233 6.213132 6.776512 2.534809 3.098587 3.850727 1.782040 0.000000 2.120955 5.952307 6.540426 5.158725 4.877903 3.513776 4.789554 2.185008 1.109189 5.151683 5.238210 2.759039 6.743760 7.409285 2.854359 4.077113 8.013082 7.429643 4.206179 5.107139 5.170039 3.814796 3.771729 5.654103 2.474672 2.504315 0.000000 2.123021 5.826937 6.060073 5.475189 4.239470 2.786051 4.243371 2.189134 1.110513 5.097218 4.675871 2.749689 6.930127 6.958836 2.833512 4.072294 8.163813 7.330704 4.185254 5.097690 5.154007 3.119873 2.537273 4.880679 2.529156 3.091451 1.805331 0.000000 5.596867 2.124202 5.183106 2.458181 6.036634 4.584638 4.034034 4.697215 5.820221 2.579198 5.064375 6.814168 1.104170 6.429436 8.021647 7.007691 2.190264 6.406798 9.208488 8.342403 9.361576 4.378728 5.661725 4.405659 5.241490 3.848091 6.241702 6.705231 0.000000 5.946820 2.056464 5.759439 3.765315 6.778536 4.932254 4.410580 5.487370 6.469884 3.278415 5.690367 7.047373 1.101484 7.144112 8.384274 6.965018 2.199166 7.456247 9.465231 8.240016 9.414229 4.404488 5.898260 4.349103 6.214351 4.846700 7.101609 7.229362 1.810506 0.000000 8.647811 5.586934 2.055353 4.906595 3.767218 5.784338 4.426322 6.432790 7.825520 4.786456 3.283489 9.978360 6.476909 1.101516 10.623781 10.842099 6.081312 2.198810 12.005390 12.192584 12.736935 6.566870 5.855537 4.444329 5.942952 6.677792 8.404750 7.890435 6.826924 7.373319 0.000000 7.800805 5.887816 2.123745 4.957027 2.464312 5.067644 4.066803 5.550227 6.779920 4.831198 2.593932 9.049364 6.993222 1.104340 9.496841 10.068950 6.970503 2.192496 10.862955 11.358222 11.729152 6.023091 4.912195 4.309757 4.879324 6.022557 7.303243 6.680951 7.196396 7.870855 1.810263 0.000000 2.786437 7.670580 8.342063 7.321108 6.490638 4.944463 6.449065 4.110908 2.593283 7.076413 6.965843 2.194061 8.556194 9.216196 1.093923 3.457203 9.925497 9.442260 2.173875 3.925291 3.443697 4.980229 4.805152 7.079026 4.484092 4.637702 2.362683 2.335926 8.178044 8.706098 10.180721 8.929982 0.000000 2.563037 5.960003 8.492807 6.767760 7.671524 4.870383 6.110789 4.784147 4.038408 6.205071 7.403251 2.167548 6.444180 9.833768 3.440476 1.094584 7.964015 10.250522 3.918107 2.189962 3.455214 4.014698 5.275192 6.351193 5.836387 4.709922 4.504900 4.506808 6.269841 6.056504 10.536133 9.935964 4.350338 0.000000 8.013252 3.444206 5.954100 4.157842 7.542120 6.567810 5.583835 6.984137 8.226572 4.203987 6.389817 9.228513 2.169263 7.017291 10.479818 9.308059 1.105883 7.035981 11.652339 10.614222 11.724886 6.376598 7.532092 5.596954 7.404439 6.257674 8.720774 9.015996 2.553519 2.542382 7.029848 7.980294 10.647955 8.460783 0.000000 7.755003 2.721951 4.921266 4.027503 6.709795 5.844543 4.680642 6.618407 7.913998 3.627504 5.474446 9.009146 2.183464 6.059617 10.248193 9.142980 1.103576 6.438859 11.451581 10.476890 11.566371 5.672119 6.652206 4.398457 7.027108 6.143447 8.590985 8.526440 3.107245 2.551944 5.938053 6.963669 10.384594 8.315477 1.790569 0.000000 7.492144 2.792849 4.295837 2.879687 6.007113 5.578491 4.365607 5.998873 7.404402 3.045707 4.871231 8.825735 2.180400 5.264367 9.954770 9.165792 1.102777 5.251985 11.237616 10.545365 11.514883 5.666628 6.471304 4.492512 6.210531 5.403426 7.904871 8.103364 2.514218 3.110643 5.313799 6.253540 9.952540 8.459003 1.789567 1.795228 0.000000 9.128498 6.794402 3.442378 5.235074 4.176868 6.645077 5.542612 6.714637 8.051833 5.665732 4.194753 10.439021 7.472074 2.168815 10.895207 11.479111 7.143086 1.105927 12.299349 12.810709 13.196880 7.598538 6.803792 6.017816 5.923251 6.848171 8.313474 8.203939 7.456060 8.514144 2.539331 2.557404 10.283756 11.309356 7.942602 7.354176 6.162076 0.000000 7.462187 5.709855 2.796006 3.892296 2.902856 5.193018 4.301171 5.039518 6.355244 4.418466 3.029575 8.759051 6.448979 2.182610 9.200645 9.829116 6.450484 1.102625 10.606778 11.147602 11.509554 6.180501 5.444770 5.024009 4.211487 5.151450 6.558054 6.586002 6.283975 7.477876 3.111831 2.518264 8.596086 9.706911 7.286369 6.826603 5.550336 1.790041 0.000000 8.283792 5.343937 2.715080 3.756291 4.033037 5.842296 4.592935 5.937975 7.402969 4.308293 3.596598 9.656921 5.827418 2.182572 10.303432 10.559778 5.429109 1.103157 11.717935 11.937209 12.477119 6.658265 6.265250 5.100142 5.351058 5.837742 7.706330 7.759145 5.792547 6.896751 2.553201 3.107795 9.834986 10.259776 6.183252 5.738017 4.415753 1.792491 1.791367 0.000000 4.658660 9.721515 10.736873 9.622626 8.917856 7.180109 8.726589 6.493735 4.966619 9.319590 9.363471 3.434627 10.512240 11.655589 2.170997 3.919872 11.965563 11.926399 1.096129 3.437076 2.177347 6.989508 6.998938 9.234471 6.959102 6.915290 4.728167 4.703985 10.143271 10.477869 12.594296 11.341529 2.487922 5.014169 12.612529 12.402294 12.120364 12.767101 11.083600 12.308306 0.000000 4.552096 8.467598 10.882592 9.237750 9.836007 7.155893 8.507774 6.964764 5.874155 8.705992 9.720399 3.435901 8.908583 12.177362 3.927390 2.167900 10.426780 12.603594 3.436428 1.095937 2.183058 6.365261 7.354111 8.717250 7.922623 6.990364 6.107613 6.100504 8.708227 8.436356 12.911437 12.175697 5.021227 2.519472 10.859740 10.759973 10.957722 13.634025 11.992334 12.678842 4.346572 0.000000 5.328964 10.071151 11.841473 10.437639 10.355568 8.079504 9.590465 7.634242 6.227733 10.009146 10.540464 3.928995 10.682298 12.964355 3.450947 3.446254 12.201826 13.328287 2.180750 2.185877 1.095047 7.552875 8.049872 9.932913 8.371227 7.863385 6.198208 6.181258 10.385843 10.391720 13.811005 12.782392 4.345404 4.363462 12.727531 12.586376 12.571104 14.270460 12.582229 13.568368 2.513099 2.519770 0.000000 C16H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:17,18,13,14,21,19,20,8,15,16,6,9,12,7,10,11,4,5,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,9.3,10.3,13.3,15.3,16.3,17.1,18.1/rA:43OOOO1O1CCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s2s4s7;s3s5s7;s1;s2;s3;s12;s12;s13;s14;s15;s16;s19s20;s6;s6;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4961945 0.1177344 0.0997502 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= 14535 NPrTT= 73660 LenC2= 11858 LenP2D= 36245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -997.303637432358 -997.183442976217 0.120194456141 -997.549743389035 -0.366300412818 -997.369033142578 0.180710246458 -997.727349849210 -0.358316706633 -997.761529911885 -0.034180062675 -997.762505354771 -0.000975442886 -997.762894298523 -0.000388943752 -997.762936696814 -0.000042398291 -997.762948518660 -0.000011821846 -997.762964750245 -0.000016231585 -997.762964165755 0.000000584490 -997.762965100773 -0.000000935018 -997.762965071390 0.000000029383 -997.762965132361 -0.000000060971 -997.762965133739 -0.000000001378 -997.762965133873 -0.000000000134 -997.762965133882 -0.000000000009 -997.762965134 18 9.929299569103e+02 -5.596224369681e+03 1.972759281562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713559. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.14D+02 1.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.23D+02 2.29D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.78D-01 6.54D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.70D-05 6.28D-04. 76 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.58D-08 1.83D-05. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.62D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.65D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 597 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.894 -2.274 193.313 9.405 -13.618 126.179 367.494 10.986 351.225 20.325 -47.066 227.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3478S 2018-01-10T22:18:29.000+01:00 -18.80901 -18.80812 -18.78393 -18.76665 -18.76422 -10.03494 -10.03452 -9.95895 -9.95894 -9.95843 -9.94974 -9.93784 -9.90470 -9.90425 -9.90319 -9.90146 -9.89791 -9.89644 -9.89581 -9.89332 -9.89261 -1.01415 -1.00793 -0.95972 -0.93521 -0.93382 -0.76871 -0.75308 -0.71207 -0.70334 -0.68732 -0.67236 -0.65650 -0.61455 -0.60192 -0.57589 -0.55086 -0.53804 -0.52035 -0.51643 -0.48929 -0.47960 -0.46689 -0.45044 -0.43504 -0.43286 -0.42129 -0.41818 -0.41057 -0.40662 -0.40410 -0.39786 -0.39105 -0.38288 -0.37341 -0.37096 -0.36586 -0.35377 -0.35234 -0.34352 -0.34104 -0.33552 -0.32851 -0.32262 -0.32132 -0.31392 -0.30584 -0.30404 -0.29996 -0.29492 -0.29335 -0.27176 -0.26856 -0.26178 -0.25615 -0.23343 -0.23091 -0.22230 -0.18793 -0.05668 -0.04762 -0.03366 -0.02091 0.04519 0.05264 0.05971 0.08325 0.08915 0.09287 0.10087 0.10354 0.10684 0.10800 0.11324 0.12943 0.13533 0.13673 0.14195 0.14475 0.14744 0.15019 0.15750 0.16004 0.16217 0.16236 0.16717 0.16839 0.16958 0.18305 0.18632 0.19145 0.19250 0.19683 0.19818 0.20221 0.21210 0.21949 0.22198 0.22454 0.23479 0.24574 0.25207 0.25526 0.25926 0.26341 0.26866 0.27598 0.27862 0.28151 0.28218 0.28538 0.29946 0.30332 0.30986 0.31313 0.31930 0.31971 0.33831 0.34145 0.34594 0.35825 0.36795 0.37198 0.37548 0.38169 0.38999 0.39198 0.39550 0.40161 0.40840 0.41345 0.41791 0.42510 0.42783 0.43036 0.44282 0.45080 0.45360 0.46565 0.47511 0.47836 0.49037 0.50197 0.50709 0.52181 0.53208 0.54252 0.56093 0.57075 0.60316 0.60928 0.62202 0.63927 0.65579 0.66152 0.66931 0.70003 0.72490 0.74117 0.74736 0.76972 0.79628 0.80796 0.81825 0.83438 0.84596 0.86076 0.86617 0.87683 0.88139 0.88795 0.89796 0.91170 0.92234 0.93193 0.94375 0.95778 0.96782 0.98615 1.00216 1.00764 1.01603 1.02654 1.04631 1.05727 1.06948 1.07978 1.08328 1.08844 1.09412 1.11122 1.11332 1.11808 1.13445 1.14270 1.16966 1.17970 1.20917 1.22648 1.24259 1.25164 1.29085 1.30130 1.32054 1.35151 1.40060 1.47831 1.49336 1.66576 1.71155 1.76060 1.78048 1.81592 22.28538 22.37539 22.47520 22.48515 22.49509 22.52373 22.53566 22.55833 22.60861 22.61298 22.61603 22.63514 22.66496 22.67855 22.69152 22.77472 41.50167 41.51443 41.55498 41.56884 41.57623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 H H H H H H -0.282324 -0.261916 -0.265783 -0.236323 -0.233688 -0.384948 -0.313444 -0.438864 -0.316998 0.253429 0.236456 0.377752 -0.264104 -0.267493 -0.350270 -0.385169 -0.661574 -0.657648 -0.224388 -0.198411 -0.258942 0.251812 0.215271 0.281501 0.245514 0.232535 0.220248 0.204452 0.234682 0.226127 0.223625 0.233716 0.249841 0.246312 0.216878 0.228443 0.251398 0.213528 0.251153 0.234215 0.221953 0.225039 0.226406 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 O O O O O C C C C C C C C C C C C C C C C -0.282324 -0.261916 -0.265783 -0.236323 -0.233688 0.082135 -0.031942 0.039185 0.107703 0.253429 0.236456 0.377752 0.196705 0.189848 -0.100429 -0.138858 0.035145 0.041248 -0.002435 0.026628 -0.032536 0.00000 7.49208963e-01 3.18570465e-01 -2.73260196e-01 2.43893716e+02 -2.27427459e+00 1.93312547e+02 9.40453931e+00 -1.36177045e+01 1.26178756e+02 -7.7312 -4.2718 -0.0006 0.0002 0.0006 0.3776 6.8051 10.8389 27.7103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1272 10.6888 27.6771 33.1842 37.2934 52.2503 55.2294 75.8940 84.5309 97.2870 108.4426 116.3987 155.6631 164.0423 191.8898 208.3704 226.6046 233.6370 246.8069 273.5979 293.2370 316.9721 336.3362 370.3555 412.7748 413.5971 426.2339 440.1359 504.6315 528.7763 556.5068 596.8287 609.8254 656.2054 693.0405 705.9327 726.3079 747.0081 758.5224 775.4143 802.5096 808.1740 817.3477 822.9482 832.5665 835.9523 887.4813 896.3903 915.0426 937.7620 960.6031 980.7523 982.6659 1004.2836 1012.5794 1021.6053 1032.3931 1048.8296 1083.2833 1089.9305 1094.9370 1097.8026 1104.5119 1120.9847 1151.7807 1157.0026 1157.7421 1166.5140 1179.0003 1189.5561 1219.6830 1220.9219 1250.6042 1276.8429 1278.0423 1290.5062 1314.2849 1324.8299 1328.3836 1354.5050 1356.3808 1367.7825 1381.9210 1389.3213 1391.1634 1393.9414 1443.2041 1453.2249 1456.5616 1457.7921 1461.6112 1462.2137 1467.8435 1471.4256 1482.9396 1484.3643 1485.9105 1590.3603 1611.9093 1635.8313 1642.7806 2951.1920 2993.5186 2995.6472 2999.5267 3005.7561 3022.0856 3028.1904 3029.9890 3030.3134 3060.7334 3084.7128 3088.9771 3091.4739 3094.5874 3096.0478 3120.6160 3121.7925 3126.4625 3135.0147 3154.5984 3163.5371 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