Gaussian 09 GINC-KIMIK2035 CBGUSER 000129973 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29001.inp" -scrdir="/scratch/" chk=000129973.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129973 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 9 15 22 16 23 12 30 10 21 37 8 10 11 13 12 14 12 15 24 16 25 17 18 16 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.3708 1.386 1.3627 1.426 1.3624 1.4261 1.3782 0.9707 1.2238 1.3609 0.9725 1.3929 1.4708 1.3971 1.3952 1.3456 1.4739 1.4828 1.3955 1.0868 1.3951 1.0871 1.3949 1.3953 1.3954 1.3949 1.0874 1.3948 1.0874 1.3949 1.0867 1.3949 1.0866 1.0934 1.0945 1.0946 1.0945 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 16 12 21 8 8 10 1 1 7 1 1 12 5 5 7 7 7 15 4 4 9 8 8 16 9 9 17 2 2 11 3 3 13 14 14 19 14 14 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 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 22 22 22 23 23 23 23 23 23 9 22 23 30 37 10 11 11 7 13 13 12 14 14 7 12 12 15 24 24 9 10 10 16 25 25 17 18 18 11 16 16 13 15 15 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 118.5041 117.0152 117.0203 109.8514 108.9133 118.9131 120.3371 120.7497 122.8525 117.1342 120.0133 124.5292 112.9502 122.5128 121.8648 121.7847 116.3505 119.5496 120.9531 119.4972 123.0999 118.0509 118.8444 119.8276 120.1428 120.0296 120.0677 119.972 119.9603 119.3672 120.4593 120.1736 119.3971 120.5041 120.0988 120.0226 120.8135 119.1639 120.0176 120.8235 119.1589 120.0037 119.2794 120.717 120.0021 119.6657 120.3322 119.9737 120.0326 119.9938 108.2574 110.5059 110.6273 108.6574 108.6424 110.0865 110.6261 108.2585 110.5049 108.637 110.0965 108.6537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 22 22 15 15 15 23 23 16 16 16 30 30 37 37 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 1 1 14 14 1 1 12 12 5 5 7 7 7 7 24 24 8 8 25 25 9 9 18 18 9 9 17 17 2 2 11 11 14 14 26 26 14 14 27 27 17 17 28 28 18 18 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 9 9 15 15 22 22 22 16 16 23 23 23 12 12 21 21 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 13 12 14 11 16 31 32 33 13 15 34 35 36 9 10 19 20 1 13 1 13 5 12 5 12 15 24 15 24 16 25 16 25 4 10 4 10 17 18 17 18 4 9 4 9 2 16 2 16 3 15 3 15 19 26 19 26 20 27 20 27 3 13 3 13 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 19 0.4967 -179.5871 -0.9813 -179.9796 -90.0364 89.9947 -179.6105 61.5055 -60.6739 -89.9948 90.0011 -60.6679 -179.5979 61.5226 -0.5608 -179.7576 0.0074 -179.9965 0.063 -179.8509 179.9617 0.0478 179.6984 -0.2037 -0.1999 179.898 -0.0233 -179.9367 179.8735 -0.0399 -179.958 0.0905 -0.0393 -179.9908 -178.3572 0.8336 0.5489 179.7397 -90.9776 88.9908 90.001 -90.0305 -0.8896 179.8786 179.0126 -0.2192 -179.9785 -0.0095 -0.0639 179.9052 -179.9975 0.0066 -0.046 179.9581 179.9897 0.0052 0.0213 -179.9633 -179.9838 -0.0008 -0.0153 179.9676 -0.0094 179.9865 -179.978 0.0178 -0.0251 -179.9997 179.9597 -0.0149 0.0132 179.9989 -179.9701 0.0156 -179.981 0.0229 -0.0068 179.9972 179.9869 -0.017 0.0013 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11384 LenP2D= 36159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.41D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 144 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00432 0.00494 0.00559 0.01089 0.01402 0.01627 0.01818 0.01860 0.01937 0.01986 0.02088 0.02112 0.02145 0.02154 0.02157 0.02157 0.02158 0.02160 0.02162 0.02166 0.02179 0.02194 0.02210 0.02262 0.02274 0.02406 0.02465 0.03431 0.04535 0.09966 0.10271 0.10638 0.10759 0.13667 0.15551 0.15930 0.15959 0.15997 0.15998 0.16001 0.16030 0.16063 0.16201 0.16325 0.16509 0.16892 0.17336 0.21530 0.22085 0.23103 0.23372 0.24098 0.24112 0.24295 0.24784 0.24960 0.24988 0.25017 0.25020 0.25186 0.26513 0.26755 0.29453 0.30702 0.31742 0.33637 0.34026 0.34295 0.34321 0.34441 0.34569 0.34859 0.35108 0.35144 0.35167 0.35209 0.35314 0.35370 0.35718 0.36686 0.38441 0.41241 0.42244 0.42707 0.42921 0.43575 0.44018 0.45912 0.46431 0.46579 0.46617 0.46681 0.46958 0.47328 0.48981 0.49509 0.49699 0.52849 0.53201 0.53561 0.54659 0.57369 0.61865 0.82469 RFO step: Lambda=-4.47709937D-09. 1 2 3 0.00137886 0.00000317 0.00000000 0.00000292 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.65327 2.66350 2.65189 2.77460 2.63918 2.79707 2.64567 1.87730 2.40764 2.64719 1.86999 2.67441 2.79814 2.68242 2.66170 2.62747 2.78739 2.79556 2.65020 2.06774 2.65693 2.06418 2.68704 2.69732 2.72986 2.65883 2.06715 2.65727 2.07099 2.67899 2.07418 2.67327 2.06674 2.07811 2.09096 2.09054 2.09090 2.07904 2.07929 2.07991 2.04232 2.08688 1.93028 1.94270 2.11838 2.06392 2.10034 2.12177 2.03845 2.12268 2.11801 1.95824 2.20628 2.14497 2.15199 1.98613 2.11671 2.02856 2.13765 2.14177 2.00216 2.13922 2.09244 2.11131 2.07942 2.10016 2.11645 2.06620 2.16626 2.03096 2.08565 2.01927 2.17692 2.08448 2.11111 2.07863 2.09345 2.11155 2.09717 2.07225 2.08976 2.09244 2.10098 2.08894 2.11739 2.07668 2.14720 2.03755 2.09836 1.83395 1.94041 1.93641 1.91909 1.91903 1.91371 1.92356 1.93918 1.82151 1.92012 1.91851 1.93900 0.01148 3.12794 0.05140 -3.12690 -0.02287 3.09136 -3.11616 1.09166 -1.04295 -2.41354 0.80501 0.98774 -1.14528 3.04682 -0.25136 2.88085 -0.00042 -3.12923 -0.03912 3.12882 3.13772 0.02247 -3.12123 0.00586 -0.01562 3.11148 -0.00202 3.11590 -3.10874 0.00918 -3.13301 0.00306 -0.01657 3.11951 3.04409 -0.08739 -0.05528 3.09643 -0.59858 2.51283 2.50407 -0.66771 0.05120 -3.09976 -3.07583 0.05639 3.08990 -0.02352 -0.02652 -3.13994 -3.07857 -0.00960 0.06844 3.13741 3.13741 -0.00255 0.02514 -3.11482 -3.14020 -0.07098 -0.02821 3.04100 -0.02427 -3.08623 3.09129 0.02934 -0.00209 3.13763 3.13786 -0.00560 0.00811 3.12933 -3.06212 0.05911 3.13610 -0.01870 -0.00361 3.12478 -3.13832 0.01568 0.02317 -3.10603 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00004 -0.00006 -0.00003 -0.00002 0.00001 0.00011 0.00001 0.00004 -0.00007 -0.00020 0.00001 -0.00014 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00012 0.00019 -0.00002 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 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 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 0.00000 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00005 -0.00014 -0.00013 -0.00011 -0.00010 -0.00007 -0.00005 0.00001 0.00003 0.00006 0.00001 0.00008 0.00002 -0.00025 -0.00004 -0.00016 0.00005 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00019 -0.00003 0.00024 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 2.65327 2.66350 2.65193 2.77456 2.63907 2.79705 2.64565 1.87729 2.40765 2.64720 1.86999 2.67439 2.79812 2.68244 2.66169 2.62747 2.78739 2.79559 2.65019 2.06773 2.65694 2.06418 2.68704 2.69731 2.72989 2.65883 2.06715 2.65727 2.07099 2.67899 2.07418 2.67327 2.06674 2.07810 2.09097 2.09054 2.09086 2.07902 2.07931 2.07991 2.04232 2.08721 1.93029 1.94269 2.11839 2.06390 2.10035 2.12177 2.03844 2.12269 2.11801 1.95824 2.20627 2.14499 2.15198 1.98612 2.11673 2.02854 2.13765 2.14179 2.00215 2.13921 2.09246 2.11128 2.07943 2.10017 2.11644 2.06620 2.16625 2.03097 2.08564 2.01912 2.17711 2.08445 2.11111 2.07863 2.09344 2.11156 2.09717 2.07225 2.08976 2.09244 2.10098 2.08894 2.11738 2.07669 2.14720 2.03755 2.09836 1.83395 1.94042 1.93642 1.91908 1.91902 1.91369 1.92373 1.93912 1.82146 1.92001 1.91854 1.93903 0.01152 3.12797 0.05138 -3.12689 -0.02257 3.09171 -3.11650 1.09132 -1.04329 -2.41569 0.80266 0.98461 -1.14834 3.04379 -0.25119 2.88105 -0.00041 -3.12922 -0.03915 3.12880 3.13770 0.02247 -3.12116 0.00585 -0.01556 3.11146 -0.00204 3.11587 -3.10874 0.00916 -3.13297 0.00302 -0.01654 3.11945 3.04410 -0.08741 -0.05530 3.09638 -0.59872 2.51271 2.50395 -0.66781 0.05112 -3.09981 -3.07582 0.05643 3.08996 -0.02351 -0.02644 -3.13992 -3.07882 -0.00963 0.06828 3.13746 3.13742 -0.00254 0.02514 -3.11482 -3.14021 -0.07100 -0.02822 3.04100 -0.02408 -3.08626 3.09153 0.02936 -0.00208 3.13765 3.13786 -0.00559 0.00811 3.12934 -3.06212 0.05911 3.13609 -0.01871 -0.00363 3.12476 -3.13831 0.01568 0.02316 -3.10603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.011038 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.968821e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 9 15 22 16 23 12 30 10 21 37 8 10 11 13 12 14 12 15 24 16 25 17 18 16 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.4041 1.4095 1.4033 1.4683 1.3966 1.4801 1.4 0.9934 1.2741 1.4008 0.9896 1.4152 1.4807 1.4195 1.4085 1.3904 1.475 1.4793 1.4024 1.0942 1.406 1.0923 1.4219 1.4274 1.4446 1.407 1.0939 1.4062 1.0959 1.4177 1.0976 1.4146 1.0937 1.0997 1.1065 1.1063 1.1065 1.1002 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 16 12 21 8 8 10 1 1 7 1 1 12 5 5 7 7 7 15 4 4 9 8 8 16 9 9 17 2 2 11 3 3 13 14 14 19 14 14 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 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 22 22 22 23 23 23 23 23 23 9 22 23 30 37 10 11 11 7 13 13 12 14 14 7 12 12 15 24 24 9 10 10 16 25 25 17 18 18 11 16 16 13 15 15 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 119.1703 117.0163 119.5693 110.5966 111.3083 121.3745 118.2539 120.3407 121.5684 116.7948 121.6207 121.353 112.1988 126.4103 122.8978 123.2999 113.7968 121.2788 116.2281 122.4785 122.7145 114.7152 122.568 119.888 120.969 119.1422 120.3304 121.2634 118.3844 124.1177 116.3653 119.4987 115.6957 124.7282 119.4318 120.9578 119.0966 119.9456 120.9832 120.1588 118.7311 119.7344 119.8882 120.3773 119.6873 121.3174 118.9853 123.0257 116.7429 120.2274 105.0773 111.1774 110.948 109.9556 109.9524 109.6472 110.212 111.1067 104.3649 110.015 109.9223 111.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 22 22 15 15 15 23 23 16 16 16 30 30 37 37 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 1 1 14 14 1 1 12 12 5 5 7 7 7 7 24 24 8 8 25 25 9 9 18 18 9 9 17 17 2 2 11 11 14 14 26 26 14 14 27 27 17 17 28 28 18 18 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 9 9 15 15 22 22 22 16 16 23 23 23 12 12 21 21 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 13 12 14 11 16 31 32 33 13 15 34 35 36 9 10 19 20 1 13 1 13 5 12 5 12 15 24 15 24 16 25 16 25 4 10 4 10 17 18 17 18 4 9 4 9 2 16 2 16 3 15 3 15 19 26 19 26 20 27 20 27 3 13 3 13 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 0.6577 179.2177 2.9449 -179.1581 -1.3102 177.1218 -178.543 62.5475 -59.7565 -138.2858 46.1239 56.5932 -65.6197 174.5698 -14.4018 165.0605 -0.024 -179.2918 -2.2415 179.268 179.7782 1.2877 -178.8333 0.336 -0.8948 178.2745 -0.1157 178.5281 -178.1177 0.5262 -179.5083 0.1754 -0.9491 178.7346 174.4133 -5.007 -3.1671 177.4125 -34.2961 143.9747 143.4724 -38.2568 2.9334 -177.6034 -176.232 3.2311 177.0384 -1.3475 -1.5196 -179.9054 -176.3891 -0.5499 3.9214 179.7606 179.7603 -0.1463 1.4405 -178.4662 -179.92 -4.0669 -1.6165 174.2366 -1.3905 -176.8278 177.118 1.6808 -0.1196 179.773 179.7862 -0.3211 0.4645 179.2976 -175.4466 3.3865 179.6854 -1.0714 -0.2067 179.0365 -179.8123 0.8982 1.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521334 0.000000 4.740879 2.777769 0.000000 3.686251 7.321230 7.760710 0.000000 4.074772 5.089667 6.364499 2.781185 0.000000 6.295947 11.809533 10.758694 6.254602 8.777966 0.000000 2.427179 3.654041 4.148239 3.764500 2.358318 8.401247 0.000000 1.370840 4.151570 3.654161 4.182598 3.589976 7.660354 1.392938 0.000000 1.385975 6.337788 5.987841 2.394865 3.554343 5.625132 2.788324 2.369286 0.000000 2.850948 4.874359 5.618833 2.453604 1.223837 7.897121 1.470828 2.466718 2.436103 0.000000 3.692622 2.381093 3.666147 4.941842 2.835809 9.791937 1.397070 2.420312 4.185055 2.493268 0.000000 2.417796 6.149362 6.398259 1.378167 2.368193 6.449254 2.509632 2.804601 1.345588 1.482836 3.805567 0.000000 2.360181 3.665137 2.380830 5.576209 4.768701 8.485741 2.414781 1.395224 3.629198 3.752212 2.796473 4.198245 0.000000 2.384644 7.750434 7.118554 2.891801 4.836596 4.151200 4.255975 3.660765 1.473933 3.821164 5.650740 2.472871 4.740415 0.000000 4.158655 1.362715 2.394433 6.164114 4.228475 10.447622 2.412934 2.788880 5.004053 3.767096 1.395504 4.920962 2.417877 6.400244 0.000000 3.643328 2.394184 1.362384 6.428922 5.021804 9.861375 2.785892 2.414398 4.783057 4.256567 2.419127 5.078264 1.395110 6.020643 1.395426 0.000000 3.240473 8.518957 7.798015 3.551204 5.610719 3.658194 5.102086 4.486537 2.485684 4.658446 6.464679 3.336499 5.472520 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6.124258 3.745717 5.096292 4.205219 2.513132 4.983640 6.454318 3.751800 4.984709 1.421919 7.001221 6.361437 0.000000 3.649692 8.925019 8.374943 3.049323 5.432095 3.691754 5.245630 4.868974 2.529492 4.570308 6.649826 3.137637 6.012320 1.427358 7.540694 7.261741 2.447218 0.000000 4.199752 9.775852 8.489663 5.256068 7.375021 2.477257 6.484542 5.589808 3.808431 6.287251 7.852198 4.961951 6.301722 2.461656 8.389813 7.695407 1.406991 2.824826 0.000000 4.795075 10.241902 9.486269 4.294563 6.808394 2.397285 6.603002 6.107073 3.819725 5.963411 8.014194 4.513548 7.145828 2.465991 8.846761 8.457957 2.827769 1.406166 2.455648 0.000000 5.015572 10.625130 9.539789 5.251049 7.666973 1.400833 7.132597 6.409297 4.316586 6.698897 8.541859 5.267161 7.271369 2.841593 9.222837 8.649740 2.442947 2.439031 1.417663 1.414635 0.000000 6.487459 1.468253 4.332115 7.574021 5.062956 12.786178 4.278850 5.103544 7.107673 5.184423 2.860791 6.587006 4.908222 8.567176 2.448864 3.757892 9.234131 9.502721 10.638026 10.872617 11.387764 0.000000 5.991815 2.878780 1.480147 8.872855 7.308600 12.055061 5.201091 4.841742 7.229151 6.658896 4.459657 7.516750 3.631350 8.364095 3.106519 2.486263 8.540958 9.506418 9.787585 10.644322 10.774490 4.241591 0.000000 4.596811 2.787480 4.697512 5.023515 2.524291 10.573541 2.141272 3.403561 4.862542 2.667556 1.094200 4.122495 3.919259 6.335864 2.193650 3.471468 7.202430 7.137933 8.586826 8.532300 9.176310 2.570330 5.215413 0.000000 2.622725 4.577886 2.562726 6.227459 5.844939 8.289454 3.456096 2.181847 4.029234 4.705670 3.918522 4.847511 1.092318 4.843950 3.450283 2.160034 4.765531 6.113789 5.967016 7.095084 7.034631 5.872466 3.848490 5.011534 0.000000 2.537729 7.823206 6.474128 4.768266 6.192853 4.641642 4.836996 3.786261 2.717313 4.995006 6.095702 3.989493 4.350523 2.175130 6.474211 5.714601 1.093886 3.438000 2.170891 3.921599 3.435494 8.759655 7.841989 6.929275 4.029769 0.000000 3.990253 8.822512 8.573216 2.610060 4.949725 4.554248 5.128246 5.008252 2.762363 4.264862 6.472369 2.935846 6.241803 2.193210 7.479975 7.377408 3.444538 1.095921 3.918360 2.158682 3.424069 9.269376 9.604369 6.829688 6.493536 4.349830 0.000000 4.857753 10.295950 8.778669 6.250855 8.268687 2.745638 7.209838 6.200943 4.685250 7.146721 8.527085 5.888190 6.734750 3.453179 8.939148 8.123629 2.173354 3.922409 1.097607 3.451635 2.188208 11.239207 10.105640 9.320575 6.258547 2.499991 5.015600 0.000000 5.758368 11.081346 10.436757 4.794569 7.376188 2.591858 7.410746 7.020962 4.711419 6.652909 8.803518 5.225329 8.097403 3.463792 9.699439 9.378852 3.921047 2.184524 3.438674 1.093673 2.167201 11.644485 11.544126 9.247102 8.082237 5.014798 2.502211 4.344638 0.000000 3.914155 8.172802 8.328255 0.993422 3.741113 5.636209 4.443102 4.669611 2.525998 3.270023 5.725182 1.981289 6.044328 2.589727 6.894042 7.034631 3.772367 2.422689 4.552574 3.511028 4.439885 8.431936 9.460480 5.910735 6.508050 4.390423 2.177092 5.552479 4.012811 0.000000 7.485797 2.050629 4.755338 8.670770 6.136765 13.824495 5.348886 6.088236 8.169783 6.283542 3.933647 7.681891 5.738231 9.620674 3.326417 4.469749 10.239370 10.579574 11.641612 11.942805 12.428729 1.099688 4.391236 3.663378 6.626208 9.717161 10.356516 12.204808 12.724075 9.527545 0.000000 6.519668 2.133984 4.864041 7.299867 4.703261 12.697082 4.216447 5.182235 7.013894 4.955763 2.853879 6.390477 5.160555 8.476718 2.777651 4.138565 9.282312 9.278936 10.671473 10.668487 11.302698 1.106491 4.702680 2.354284 6.165408 8.925055 8.929572 11.355083 11.364677 8.209110 1.806709 0.000000 6.428778 2.130965 4.801793 7.189120 4.659304 12.608156 4.158354 5.100796 6.926481 4.890800 2.829571 6.299752 5.087462 8.386689 2.754142 4.092906 9.052528 9.331219 10.457743 10.700185 11.209499 1.106265 4.983216 2.362004 6.088031 8.578653 9.115462 11.059515 11.478969 8.037513 1.806489 1.808667 0.000000 5.943139 3.254035 2.132306 8.767240 7.251384 11.884832 5.198655 4.851136 7.134437 6.601800 4.534669 7.426630 3.742389 8.241345 3.332964 2.770465 8.512638 9.277048 9.730532 10.409389 10.618657 4.517330 1.106457 5.274057 3.958327 7.919601 9.303553 10.111414 11.250209 9.369426 4.738298 4.724377 5.370163 0.000000 6.511557 2.245678 2.138703 9.059698 7.208476 12.751287 5.323884 5.237795 7.653222 6.730500 4.329866 7.756864 4.183213 8.893815 2.958792 2.842802 9.166709 10.020684 10.468491 11.227057 11.432668 3.443548 1.100181 4.898448 4.607657 8.481602 10.046871 10.834195 12.113012 9.723483 3.412606 4.003270 4.239438 1.807741 0.000000 6.690483 3.858088 2.051740 9.779221 8.333412 12.543784 6.154110 5.646611 7.998528 7.628306 5.487431 8.402235 4.328715 9.040590 4.124065 3.339834 9.072166 10.226048 10.255403 11.293454 11.310414 5.192740 1.100314 6.269568 4.306935 8.303975 10.404069 10.469795 12.220815 10.311073 5.214119 5.726715 5.901101 1.806825 1.814534 0.000000 6.694058 12.297520 10.931747 7.174217 9.601931 0.989557 8.947733 8.095474 6.177850 8.609222 10.337019 7.193549 8.788718 4.721589 10.906491 10.191301 3.942119 4.421076 2.547073 3.243551 1.987213 13.149254 12.193587 11.029580 8.378387 4.668940 5.367772 2.392965 3.565695 6.315640 14.162956 13.132012 12.969919 12.075735 12.927959 12.606582 0.000000 0.5675237 0.1162770 0.0981861 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11285 LenP2D= 35739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.99D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.74452845431 -1105.14819034055 0.596338113764 -1105.79771832467 -0.649527984117 -1106.08276198971 -0.285043665045 -1106.09328810183 -0.010526112119 -1106.09988045748 -0.006592355652 -1106.10064295661 -0.000762499130 -1106.10083815822 -0.000195201605 -1106.10087455161 -0.000036393398 -1106.10091830239 -0.000043750779 -1106.10093357751 -0.000015275116 -1106.10093665727 -0.000003079755 -1106.10080134937 0.000135307895 -1106.10080154084 -0.000000191474 -1106.10080164896 -0.000000108116 -1106.10080180268 -0.000000153726 -1106.10080181235 -0.000000009663 -1106.10080181398 -0.000000001631 -1106.10080181409 -0.000000000111 -1106.10080181414 -0.000000000054 -1106.10080181415 -0.000000000009 -1106.10080181 21 1.102697117209e+03 -6.249789076013e+03 2.209401695246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.81536470e-01 1.84271494e+00 -8.25659834e-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 8 8 8 8 8 8 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 0.008976833 0.010391277 -0.002245757 -0.026325105 0.000502208 0.028919821 -0.015564153 0.015534000 -0.030034612 -0.014451587 -0.017050611 0.001022880 -0.020855232 -0.067072392 0.007152266 0.022404055 0.008964794 0.015942800 0.016363478 -0.013255163 0.001942750 -0.017157612 0.013254991 -0.001913023 0.021674519 0.021510636 -0.001947673 0.020503103 0.030778067 -0.003080362 -0.007188103 0.002268194 -0.001162300 -0.024118957 -0.008314346 0.001655211 0.004789675 0.011425762 -0.000164140 -0.017304270 -0.004299258 -0.000356001 0.011303581 -0.023300540 -0.003004261 0.021479958 0.006370022 0.004081978 0.003965656 -0.000679497 -0.012569967 0.005941902 0.002661000 0.010227297 -0.006453364 -0.003577399 -0.012359107 0.003638854 0.002897635 0.016884115 -0.010535945 -0.003231440 -0.001725613 -0.008966268 -0.001007649 -0.014622806 -0.007468933 0.007082593 0.014613047 0.001322250 -0.005440596 0.000773975 0.001157166 0.004503676 -0.000590913 -0.004000138 -0.001468910 -0.003287517 -0.003492660 -0.000554571 0.003672606 0.004506371 0.000717402 -0.006710290 0.004826281 0.001893200 0.002841037 0.019668452 0.006659909 -0.000637021 -0.004359126 -0.000572884 0.003614315 0.003369166 -0.006969297 -0.006133204 0.000929774 0.005864050 -0.006973682 -0.003331813 -0.004897565 0.006565227 -0.002732244 0.003131058 -0.003909701 0.006745249 0.003167360 0.006465788 0.010739189 0.002114285 -0.012947161 0.067072392 0.012724266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.13709266122 -1106.13725718677 -0.000164525549 -1106.13725643629 0.000000750474 -1106.13735310262 -0.000096666326 -1106.13734678888 0.000006313737 -1106.13735375613 -0.000006967251 -1106.13735377571 -0.000000019581 -1106.13735392370 -0.000000147990 -1106.13735392460 -0.000000000894 -1106.13735392490 -0.000000000308 -1106.13735392493 -0.000000000025 -1106.13735392495 -0.000000000019 -1106.13735392 12 1.101042312181e+03 -6.189782508205e+03 2.180569858808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.836304 -18.812910 -18.806197 -18.795832 -18.792754 -18.729554 -9.990849 -9.987884 -9.983019 -9.980735 -9.978638 -9.977047 -9.974978 -9.958544 -9.943464 -9.940094 -9.932273 -9.931187 -9.930383 -9.925170 -9.924662 -9.917424 -9.915901 -1.020127 -0.991489 -0.984977 -0.977310 -0.962626 -0.921384 -0.804982 -0.792355 -0.742181 -0.718052 -0.702991 -0.696279 -0.686777 -0.656729 -0.637022 -0.606593 -0.586848 -0.579880 -0.564072 -0.548214 -0.526066 -0.513358 -0.503069 -0.491663 -0.472855 -0.461838 -0.442087 -0.435116 -0.425109 -0.417386 -0.411836 -0.408063 -0.405025 -0.397645 -0.395205 -0.392408 -0.380002 -0.378043 -0.369486 -0.363108 -0.354290 -0.349302 -0.348609 -0.342797 -0.332994 -0.321158 -0.315429 -0.310961 -0.305735 -0.295839 -0.292768 -0.271401 -0.254907 -0.251351 -0.235012 -0.217057 -0.195648 -0.190255 -0.187043 -0.093147 -0.063340 -0.057809 -0.035360 -0.021058 0.015977 0.020551 0.035166 0.044857 0.050288 0.057990 0.074843 0.083769 0.093287 0.102423 0.116304 0.124015 0.126205 0.130367 0.137309 0.137959 0.153558 0.157833 0.160084 0.161003 0.161937 0.172154 0.177413 0.181788 0.190520 0.197085 0.203054 0.207533 0.212647 0.218880 0.224432 0.233613 0.239563 0.247414 0.257412 0.260488 0.264177 0.268582 0.276465 0.282580 0.291582 0.296518 0.297724 0.302715 0.312598 0.317503 0.318810 0.324231 0.326790 0.337262 0.341232 0.347220 0.351933 0.357366 0.358069 0.365898 0.375604 0.383474 0.390093 0.392861 0.397333 0.404055 0.409172 0.410389 0.414958 0.427714 0.433442 0.439987 0.446992 0.453315 0.459762 0.460350 0.466197 0.481128 0.483563 0.491475 0.512657 0.531010 0.535487 0.546471 0.557094 0.576197 0.582465 0.598192 0.605687 0.619327 0.626247 0.636501 0.646021 0.658549 0.673588 0.683994 0.692278 0.710546 0.730181 0.740181 0.751813 0.755920 0.775236 0.786985 0.800181 0.816951 0.831317 0.845643 0.855690 0.869112 0.882480 0.883354 0.894844 0.902931 0.913535 0.935273 0.943409 0.953757 0.976135 0.982452 0.993766 0.999276 1.015668 1.026802 1.042118 1.045957 1.052679 1.055972 1.073360 1.075827 1.081547 1.096406 1.113585 1.132639 1.139227 1.153278 1.173799 1.175606 1.208703 1.216755 1.241532 1.300176 1.339492 1.351957 1.431298 1.447197 1.688378 1.700187 1.724402 1.730925 1.749286 1.828570 22.228051 22.378587 22.458576 22.507133 22.512987 22.519511 22.544435 22.550390 22.581650 22.600318 22.658286 22.677388 22.687890 22.709883 22.722561 22.758096 22.790490 41.498098 41.511191 41.519422 41.547310 41.566307 41.577855 29.115087 29.116797 29.116421 29.116540 29.117028 29.117558 15.957257 15.954339 15.954063 15.956497 15.955507 15.954784 15.954518 15.958233 15.958488 15.953805 15.954673 15.954431 15.954722 15.954435 15.951511 15.952764 15.952739 2.540080 2.585139 2.487398 2.563752 2.603337 2.629572 1.568408 1.639753 1.829914 1.758885 1.615867 1.780261 1.774843 1.682873 1.691772 1.798510 1.550251 1.760567 1.659006 1.742183 1.613389 1.494471 1.828316 1.536194 1.705758 1.609135 1.505503 1.623013 1.219911 1.326575 1.404867 1.244485 1.233510 1.237253 1.690336 1.563092 1.373078 1.316926 1.563305 1.679465 1.718638 1.848075 1.968032 1.717881 1.946593 1.585988 1.836674 1.795340 2.009894 2.183803 2.014152 1.940063 2.010758 1.179844 1.756541 1.738680 1.898522 2.368728 2.039797 1.905800 1.397395 1.733795 1.758440 1.842417 1.478594 2.020966 2.240076 2.008087 2.018170 1.943544 1.448230 1.257961 1.862174 1.782055 1.687419 1.660964 1.875866 1.655824 1.301879 1.528993 1.890063 1.867703 1.752982 1.752518 1.284768 1.366107 1.703257 1.130567 1.254094 1.727593 1.827042 1.878956 1.362913 2.066221 1.335760 2.048332 1.408556 1.464384 1.511151 1.600512 1.369146 1.440252 1.631393 1.913185 1.351884 1.946496 1.445812 2.243631 1.825875 1.556023 1.660194 1.480799 2.110896 1.816773 1.679107 1.463462 1.584607 2.063487 1.672091 2.187918 2.211921 1.614130 1.679552 1.793162 2.393436 1.723350 2.179352 2.178871 1.898976 2.133434 2.023686 2.034583 1.945244 2.289016 1.878014 1.818312 1.951308 1.815617 1.925095 1.805479 2.054971 2.622823 1.798280 2.422446 2.211799 2.365749 2.810597 2.836287 3.207406 2.429150 2.227322 2.094142 2.374409 2.374514 2.655852 2.594226 2.620019 2.409028 2.391413 2.467680 2.714175 2.589184 2.545935 2.643114 2.521888 2.555599 2.588456 2.833568 2.806036 2.691069 2.745669 2.835404 2.802858 2.669379 2.763001 2.773726 2.886428 2.680545 2.958738 2.736888 2.801915 2.859101 2.823040 2.847568 2.820281 2.660304 2.781685 2.740362 2.731253 2.726689 2.771824 2.716605 2.848849 2.849908 2.854949 2.908263 2.639577 2.884464 2.834007 2.879916 2.942501 3.190392 2.788520 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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 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 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 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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 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 1.13230 0.85935 0.94603 0.90613 1.01609 1.16702 1.25933 0.19177 0.34645 0.44947 1.13231 0.85938 0.94211 0.90720 1.01908 1.10258 1.31111 0.23997 0.28847 0.48079 1.13231 0.85942 0.94197 0.90382 1.10546 1.12364 1.20265 0.26167 0.32570 0.42163 1.13233 0.85939 0.95263 0.90135 1.03028 1.12672 1.29104 0.22164 0.37338 0.49150 1.13254 0.85915 0.97580 0.86654 1.29031 1.07865 0.99277 0.42270 0.25143 0.36251 1.13231 0.85944 0.94949 0.89797 1.05943 1.17133 1.22360 0.31880 0.37759 0.43301 1.17427 0.81379 0.74590 0.47074 0.91896 0.89883 0.81994 -0.09418 -0.19750 0.23467 1.17437 0.81377 0.76794 0.34011 0.74531 0.96521 0.84302 0.02348 -0.09768 0.18675 1.17433 0.81380 0.75667 0.38654 0.86086 0.82861 0.86410 -0.05194 0.01611 0.26263 1.17447 0.81381 0.77848 0.31338 0.90701 0.87468 0.73939 0.07794 0.06627 0.18692 1.17427 0.81396 0.74192 0.58987 0.91171 0.94349 0.79220 0.13431 0.15270 0.25745 1.17435 0.81390 0.75710 0.38577 0.88393 0.82515 0.84714 0.04126 0.02018 0.23162 1.17427 0.81405 0.74421 0.56481 0.90514 0.93751 0.81040 0.12932 0.19432 0.24898 1.17429 0.81392 0.74609 0.45305 0.88965 0.87194 0.86159 -0.11008 0.01940 -0.03097 1.17440 0.81389 0.76556 0.34255 0.76245 0.93954 0.84430 -0.01273 -0.06472 0.20997 1.17443 0.81395 0.76856 0.35409 0.90324 0.81262 0.81822 -0.06651 -0.01025 0.19959 1.17440 0.81399 0.75381 0.55924 0.92467 0.84674 0.83428 0.08807 0.16231 0.19358 1.17438 0.81402 0.74909 0.57094 0.91129 0.85691 0.84441 0.04966 0.25818 0.18703 1.17433 0.81413 0.74438 0.54464 0.91044 0.87030 0.85382 0.07895 0.20484 0.18337 1.17434 0.81410 0.74949 0.54574 0.92912 0.84776 0.85189 0.10660 0.14346 0.18237 1.17448 0.81403 0.77744 0.32392 0.76545 0.87743 0.87800 -0.00368 0.04850 0.06096 1.17435 0.81430 0.74910 0.69162 0.91773 0.74472 0.97033 0.19681 0.08532 0.19060 1.17438 0.81431 0.75007 0.68870 0.77837 0.96576 0.88240 0.10960 0.19257 0.15884 0.50677 0.19904 0.50684 0.20839 0.51275 0.22622 0.51394 0.19230 0.51253 0.26087 0.51015 0.22954 0.47904 0.15563 0.51302 0.24445 0.51120 0.25770 0.51073 0.25335 0.51249 0.27164 0.50893 0.22753 0.51395 0.25379 0.48314 0.15663 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 O O O O O O 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 -0.273937 -0.282991 -0.278278 -0.380265 -0.232403 -0.422958 0.214581 0.237712 0.088277 0.067645 -0.511880 0.019604 -0.522993 0.311110 0.224790 0.232055 -0.351099 -0.415919 -0.379177 -0.344881 0.283456 -0.534873 -0.514998 0.294191 0.284763 0.261023 0.293756 0.226602 0.260311 0.365330 0.242530 0.231094 0.235922 0.215868 0.263539 0.232262 0.360230 0.00000 1.46776673e-01 1.78362572e+00 -3.33141034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3731 4.5335 -0.8468 4.6270 -88.9507 -141.4181 -132.2197 8.7095 -12.8049 -0.1932 31.9121 -20.5553 -11.3568 8.7095 -12.8049 -0.1932 -104.8006 62.6757 25.5994 22.9091 32.1884 -24.3724 19.2368 -12.3042 -4.5508 -50.2179 -9419.8996 -2356.3584 -310.6349 694.4045 -539.7489 111.1349 175.9304 -83.4070 134.2154 -1706.0359 -1827.4631 -408.0203 -92.7742 -114.9061 75.2433 0 -1106.1373539 4.999E-9 5.715E-6 23.7258798,-15.2823594,-8.4435204,6.475293,-9.5201419,-0.1436304 C01 [X(C17H14O6)] 0.1467767 1.7836257 -0.333141 @ -0.000002006 0.000000534 0.000001758 -0.000009420 -0.000004916 0.000005482 0.000015319 -0.000023751 0.000004840 -0.000005491 0.000005754 -0.000005459 0.000001546 0.000000594 -0.000004926 0.000001887 -0.000001452 -0.000002236 0.000009374 0.000008649 -0.000001317 0.000001707 -0.000010517 0.000001665 0.000000896 -0.000001304 -0.000003721 -0.000009557 -0.000000040 0.000010137 -0.000011610 0.000000016 0.000001511 0.000013836 -0.000005051 -0.000004286 -0.000011215 0.000001384 -0.000001360 -0.000002676 -0.000000826 0.000001046 0.000008045 -0.000007898 0.000001837 0.000002345 0.000027863 -0.000009049 0.000000420 -0.000000600 -0.000000580 -0.000001126 -0.000000685 -0.000002294 0.000000991 -0.000002247 -0.000000749 0.000000129 -0.000000665 -0.000001721 -0.000001396 -0.000001902 -0.000001511 -0.000001195 0.000011216 -0.000001045 -0.000008390 0.000006759 0.000012032 0.000002017 0.000002171 -0.000000997 0.000003311 -0.000000441 0.000001056 0.000000131 -0.000000303 -0.000000288 0.000000485 -0.000001058 -0.000000521 -0.000000363 -0.000000426 -0.000000257 -0.000000414 -0.000002389 -0.000001953 -0.000001670 -0.000001682 0.000000954 0.000002336 0.000000562 0.000001206 0.000000360 0.000000505 0.000001772 -0.000002212 0.000001176 0.000000409 0.000000352 0.000000612 -0.000001613 0.000002758 0.000000042 -0.000003331 0.000000751 0.000002034 0.000004760 -0.000000253 -0.000001715 -0.000001254 300.1782999999998 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000129973 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2025.inp" -scrdir="/scratch/" chk=000129973-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 000129973 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000035 0.021309 0.006921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.696613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.0330109181 258 608 258 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 37 37 37 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 0 300.1782999999998 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.620178 0.000000 4.765634 2.865642 0.000000 3.735674 7.406852 7.819176 0.000000 4.196429 5.236809 6.521047 2.772573 0.000000 6.389718 12.007154 10.825148 6.502234 9.010269 0.000000 2.460645 3.768449 4.243863 3.738818 2.421788 8.532753 0.000000 1.404053 4.218283 3.674946 4.215843 3.695181 7.789026 1.415235 0.000000 1.409461 6.476130 6.051171 2.448955 3.683667 5.716034 2.832076 2.426327 0.000000 2.922365 4.993735 5.723596 2.424966 1.274068 8.077166 1.480711 2.525353 2.517166 0.000000 3.735101 2.478673 3.767660 4.933907 2.893973 9.941408 1.419478 2.433053 4.250414 2.516122 0.000000 2.441127 6.235710 6.441189 1.400028 2.425138 6.631307 2.479653 2.818190 1.390399 1.479348 3.802365 0.000000 2.395472 3.710153 2.372776 5.622873 4.884778 8.598947 2.465163 1.408513 3.690633 3.823933 2.826254 4.225206 0.000000 2.394421 7.875941 7.147123 3.023291 4.979506 4.241077 4.298686 3.707395 1.475025 3.911240 5.713471 2.558038 4.784032 0.000000 4.221237 1.403318 2.517131 6.178436 4.295510 10.605580 2.459445 2.817973 5.087856 3.809958 1.402423 4.937210 2.461642 6.476605 0.000000 3.692021 2.420050 1.396594 6.474288 5.135906 9.989255 2.851228 2.436052 4.860950 4.331782 2.459418 5.111544 1.405987 6.080957 1.444580 0.000000 2.826985 8.388193 7.231972 4.294344 6.124258 3.745717 5.096293 4.205220 2.513132 4.983640 6.454319 3.751800 4.984710 1.421919 7.001221 6.361438 0.000000 3.649692 8.925019 8.374943 3.049323 5.432094 3.691755 5.245630 4.868974 2.529492 4.570307 6.649826 3.137637 6.012320 1.427358 7.540694 7.261741 2.447217 0.000000 4.199752 9.775852 8.489662 5.256068 7.375021 2.477257 6.484542 5.589808 3.808430 6.287250 7.852198 4.961951 6.301722 2.461656 8.389812 7.695408 1.406990 2.824827 0.000000 4.795075 10.241902 9.486269 4.294562 6.808394 2.397285 6.603003 6.107073 3.819725 5.963411 8.014194 4.513548 7.145828 2.465992 8.846761 8.457957 2.827768 1.406167 2.455648 0.000000 5.015572 10.625130 9.539788 5.251049 7.666973 1.400834 7.132597 6.409297 4.316585 6.698896 8.541859 5.267161 7.271369 2.841593 9.222836 8.649741 2.442946 2.439031 1.417663 1.414635 0.000000 6.487459 1.468253 4.332115 7.574021 5.062956 12.786178 4.278850 5.103544 7.107673 5.184422 2.860790 6.587006 4.908221 8.567176 2.448864 3.757892 9.234131 9.502720 10.638026 10.872617 11.387764 0.000000 5.991816 2.878779 1.480148 8.872855 7.308599 12.055061 5.201091 4.841741 7.229151 6.658895 4.459656 7.516750 3.631349 8.364095 3.106518 2.486262 8.540958 9.506418 9.787585 10.644322 10.774490 4.241591 0.000000 4.596811 2.787481 4.697512 5.023516 2.524291 10.573541 2.141272 3.403561 4.862542 2.667556 1.094200 4.122495 3.919259 6.335864 2.193650 3.471468 7.202431 7.137933 8.586826 8.532300 9.176310 2.570329 5.215413 0.000000 2.622726 4.577886 2.562726 6.227459 5.844939 8.289454 3.456096 2.181847 4.029234 4.705669 3.918522 4.847511 1.092318 4.843950 3.450282 2.160034 4.765531 6.113789 5.967015 7.095084 7.034630 5.872466 3.848490 5.011534 0.000000 2.537729 7.823207 6.474128 4.768266 6.192852 4.641642 4.836996 3.786262 2.717313 4.995005 6.095702 3.989493 4.350524 2.175129 6.474211 5.714602 1.093887 3.438000 2.170890 3.921599 3.435494 8.759655 7.841990 6.929276 4.029770 0.000000 3.990253 8.822513 8.573216 2.610060 4.949725 4.554248 5.128247 5.008252 2.762363 4.264862 6.472369 2.935847 6.241803 2.193210 7.479975 7.377409 3.444537 1.095921 3.918360 2.158682 3.424069 9.269376 9.604369 6.829688 6.493536 4.349830 0.000000 4.857753 10.295951 8.778669 6.250855 8.268687 2.745637 7.209838 6.200944 4.685250 7.146720 8.527085 5.888190 6.734751 3.453179 8.939148 8.123630 2.173354 3.922409 1.097606 3.451634 2.188207 11.239207 10.105641 9.320575 6.258547 2.499991 5.015599 0.000000 5.758368 11.081346 10.436757 4.794569 7.376188 2.591857 7.410747 7.020963 4.711419 6.652909 8.803519 5.225330 8.097403 3.463792 9.699439 9.378853 3.921046 2.184524 3.438674 1.093673 2.167201 11.644485 11.544126 9.247102 8.082237 5.014798 2.502211 4.344637 0.000000 3.914154 8.172802 8.328255 0.993421 3.741112 5.636210 4.443102 4.669612 2.525998 3.270023 5.725182 1.981289 6.044328 2.589728 6.894042 7.034631 3.772367 2.422689 4.552575 3.511028 4.439886 8.431936 9.460479 5.910734 6.508050 4.390423 2.177093 5.552479 4.012811 0.000000 7.485797 2.050629 4.755338 8.670770 6.136765 13.824495 5.348886 6.088235 8.169784 6.283542 3.933646 7.681890 5.738230 9.620674 3.326417 4.469749 10.239370 10.579574 11.641611 11.942805 12.428729 1.099688 4.391236 3.663378 6.626207 9.717161 10.356516 12.204808 12.724076 9.527545 0.000000 6.519668 2.133984 4.864041 7.299867 4.703262 12.697082 4.216447 5.182235 7.013895 4.955764 2.853879 6.390477 5.160555 8.476718 2.777652 4.138565 9.282313 9.278936 10.671473 10.668488 11.302698 1.106491 4.702680 2.354285 6.165408 8.925055 8.929572 11.355084 11.364678 8.209110 1.806709 0.000000 6.428778 2.130965 4.801792 7.189121 4.659305 12.608156 4.158353 5.100796 6.926481 4.890799 2.829570 6.299751 5.087462 8.386688 2.754142 4.092906 9.052528 9.331218 10.457743 10.700185 11.209498 1.106264 4.983215 2.362004 6.088030 8.578652 9.115461 11.059514 11.478969 8.037513 1.806489 1.808668 0.000000 5.943139 3.254035 2.132306 8.767240 7.251384 11.884831 5.198655 4.851136 7.134437 6.601800 4.534669 7.426629 3.742389 8.241344 3.332964 2.770464 8.512638 9.277048 9.730532 10.409389 10.618656 4.517330 1.106456 5.274057 3.958327 7.919601 9.303553 10.111414 11.250209 9.369426 4.738297 4.724376 5.370163 0.000000 6.511557 2.245678 2.138703 9.059698 7.208476 12.751287 5.323884 5.237794 7.653223 6.730500 4.329866 7.756864 4.183212 8.893815 2.958792 2.842801 9.166709 10.020683 10.468491 11.227057 11.432668 3.443549 1.100180 4.898449 4.607657 8.481602 10.046871 10.834195 12.113012 9.723483 3.412607 4.003270 4.239438 1.807740 0.000000 6.690483 3.858087 2.051740 9.779221 8.333412 12.543784 6.154109 5.646610 7.998528 7.628305 5.487431 8.402234 4.328714 9.040590 4.124064 3.339833 9.072166 10.226047 10.255403 11.293454 11.310414 5.192739 1.100314 6.269567 4.306935 8.303975 10.404069 10.469795 12.220815 10.311073 5.214118 5.726714 5.901100 1.806825 1.814533 0.000000 6.694058 12.297519 10.931746 7.174216 9.601930 0.989557 8.947733 8.095474 6.177849 8.609222 10.337019 7.193548 8.788718 4.721589 10.906490 10.191301 3.942118 4.421076 2.547073 3.243550 1.987212 13.149253 12.193587 11.029580 8.378387 4.668939 5.367771 2.392964 3.565694 6.315640 14.162955 13.132011 12.969918 12.075735 12.927959 12.606581 0.000000 C17H14O6 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 0 300.1782999999998 AuxInfo=1/0/N:22,23,17,18,19,20,11,13,14,21,7,8,15,16,10,12,9,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s5s7;s7;s4s9s10;s8;s9;s2s11;s3s13s15;s14;s14;s17;s18;s6s19s20;s2;s3;s11;s13;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5675237 0.1162770 0.0981861 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= 13861 NPrTT= 72156 LenC2= 11285 LenP2D= 35739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.99D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.79187992538 -1105.77176187288 0.020118052493 -1105.60967027994 0.162091592948 -1105.80832299606 -0.198652716126 -1106.07537820056 -0.267055204502 -1106.11531989224 -0.039941691677 -1106.13359929634 -0.018279404100 -1106.13662351851 -0.003024222169 -1106.13723976741 -0.000616248902 -1106.13731152332 -0.000071755912 -1106.13731591827 -0.000004394947 -1106.13735788462 -0.000041966353 -1106.13735232646 0.000005558160 -1106.13735859796 -0.000006271501 -1106.13735862504 -0.000000027077 -1106.13735873533 -0.000000110289 -1106.13735874325 -0.000000007925 -1106.13735874379 -0.000000000533 -1106.13735874382 -0.000000000035 -1106.13735874381 0.000000000016 -1106.13735874 20 1.101042332280e+03 -6.189782286469e+03 2.180569584528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862171. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.01D+03 2.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 4.59D+02 3.23D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.76D+00 1.11D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.28D-03 2.32D-03. 95 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.52D-07 3.25D-05. 23 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.55D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.53D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.82D-14 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.710 12.413 228.764 -2.573 12.887 104.518 664.116 52.581 583.647 -16.327 45.538 175.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3335.500S Wed Jul 5 02:52:30 2017 -18.83631 -18.81291 -18.80620 -18.79583 -18.79275 -18.72956 -9.99085 -9.98789 -9.98302 -9.98074 -9.97864 -9.97705 -9.97498 -9.95855 -9.94346 -9.94010 -9.93228 -9.93119 -9.93038 -9.92517 -9.92467 -9.91742 -9.91590 -1.02013 -0.99149 -0.98498 -0.97731 -0.96263 -0.92139 -0.80498 -0.79235 -0.74218 -0.71805 -0.70300 -0.69628 -0.68678 -0.65673 -0.63702 -0.60660 -0.58685 -0.57988 -0.56407 -0.54822 -0.52606 -0.51336 -0.50307 -0.49166 -0.47286 -0.46184 -0.44209 -0.43512 -0.42511 -0.41739 -0.41184 -0.40807 -0.40503 -0.39765 -0.39521 -0.39241 -0.38000 -0.37805 -0.36949 -0.36311 -0.35429 -0.34930 -0.34861 -0.34280 -0.33299 -0.32116 -0.31543 -0.31096 -0.30573 -0.29584 -0.29277 -0.27140 -0.25491 -0.25135 -0.23501 -0.21706 -0.19565 -0.19026 -0.18705 -0.09315 -0.06334 -0.05781 -0.03537 -0.02106 0.01597 0.02056 0.03516 0.04485 0.05029 0.05799 0.07484 0.08377 0.09328 0.10242 0.11630 0.12401 0.12620 0.13037 0.13730 0.13796 0.15355 0.15782 0.16007 0.16100 0.16194 0.17217 0.17739 0.18177 0.19053 0.19708 0.20304 0.20752 0.21262 0.21887 0.22439 0.23361 0.23955 0.24736 0.25741 0.26050 0.26412 0.26858 0.27642 0.28257 0.29157 0.29651 0.29771 0.30271 0.31256 0.31747 0.31879 0.32422 0.32677 0.33726 0.34122 0.34720 0.35192 0.35734 0.35803 0.36589 0.37562 0.38345 0.39006 0.39285 0.39731 0.40403 0.40914 0.41038 0.41495 0.42772 0.43344 0.43997 0.44700 0.45331 0.45976 0.46034 0.46617 0.48113 0.48357 0.49145 0.51265 0.53099 0.53549 0.54645 0.55707 0.57618 0.58245 0.59819 0.60567 0.61933 0.62627 0.63651 0.64602 0.65854 0.67358 0.68397 0.69227 0.71055 0.73018 0.74019 0.75183 0.75593 0.77524 0.78699 0.80017 0.81695 0.83129 0.84564 0.85568 0.86912 0.88245 0.88335 0.89484 0.90292 0.91352 0.93527 0.94341 0.95375 0.97612 0.98243 0.99377 0.99927 1.01563 1.02682 1.04213 1.04596 1.05268 1.05595 1.07331 1.07582 1.08151 1.09639 1.11358 1.13263 1.13921 1.15323 1.17380 1.17559 1.20870 1.21674 1.24155 1.30014 1.33947 1.35196 1.43130 1.44717 1.68839 1.70018 1.72441 1.73091 1.74927 1.82857 22.22805 22.37858 22.45857 22.50713 22.51299 22.51952 22.54443 22.55038 22.58165 22.60032 22.65828 22.67738 22.68789 22.70988 22.72256 22.75809 22.79049 41.49810 41.51119 41.51942 41.54731 41.56631 41.57785 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 O O O O O O 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 -0.273864 -0.282985 -0.278259 -0.380286 -0.232367 -0.422952 0.214641 0.237629 0.088075 0.067587 -0.511892 0.019705 -0.522971 0.311189 0.224900 0.231928 -0.351206 -0.415843 -0.379223 -0.344942 0.283495 -0.535004 -0.514990 0.294232 0.284748 0.261084 0.293734 0.226633 0.260337 0.365334 0.242558 0.231130 0.235944 0.215866 0.263540 0.232265 0.360229 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 O O O O O O C C C C C C C C C C C C C C C C C -0.273864 -0.282985 -0.278259 -0.014952 -0.232367 -0.062723 0.214641 0.237629 0.088075 0.067587 -0.217660 0.019705 -0.238223 0.311189 0.224900 0.231928 -0.090122 -0.122109 -0.152590 -0.084604 0.283495 0.174629 0.196681 0.00000 -7.60285805e-02 -1.81713278e+00 -8.09995151e-02 3.89710448e+02 1.24133135e+01 2.28763640e+02 -2.57332149e+00 1.28870408e+01 1.04518191e+02 -2.9658 -0.4463 -0.0006 -0.0003 0.0002 6.6942 30.1996 39.4197 44.9686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1971 39.4155 44.9632 58.1677 74.3279 80.1357 107.8165 131.0564 151.6760 162.8708 175.3133 194.9495 220.2732 233.1340 259.5669 269.9957 305.2171 319.2084 326.5910 333.9075 365.2702 371.3703 378.6856 394.4988 399.9852 438.5850 448.3268 453.8322 471.0136 504.1091 526.0297 544.8963 575.8447 595.8391 633.1267 636.0905 643.1264 682.0319 710.9660 723.7942 730.3241 746.7343 774.4584 794.3276 817.3992 844.9194 847.1187 868.6039 899.5541 920.6306 948.8179 973.8465 978.5338 989.0981 1003.7257 1056.1720 1106.1793 1111.0661 1113.8027 1123.8656 1141.1981 1145.3867 1152.7910 1161.3538 1170.9548 1184.1992 1207.3095 1232.9895 1255.4630 1279.9864 1289.8936 1312.9658 1372.3106 1389.4962 1395.8912 1414.8832 1431.3903 1433.6984 1451.7630 1454.3488 1466.2453 1473.7214 1477.2429 1490.8156 1496.2392 1549.0032 1559.4900 1581.6720 1591.8025 1622.5681 1625.8269 2971.1834 2984.7744 3063.6421 3097.0364 3121.5492 3130.0158 3136.4405 3136.8870 3161.5253 3168.3966 3174.8968 3184.0976 3511.2345 3579.8657 5.3722 2.5190 3.0660 4.0158 6.1630 3.6469 4.3817 2.9317 3.2247 4.7143 3.9088 3.9285 5.2398 3.6255 1.6646 3.7489 6.0632 5.8430 5.4555 5.9617 5.3173 6.0471 1.1621 2.1466 4.0703 6.4620 2.4203 2.5164 3.6584 4.3403 4.5063 7.4585 6.3068 6.0128 7.0632 6.9402 7.0943 5.3128 6.5105 4.1178 3.9922 6.4852 6.7898 6.2291 1.3823 5.8118 1.4884 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