Gaussian 09 GINC-KIMIK2063 CBGUSER 000189541 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12098.inp" -scrdir="/scratch/" chk=000189541.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189541 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 10 14 5 29 6 30 11 6 7 24 8 25 10 11 9 12 10 13 15 16 26 17 27 15 18 28 17 31 32 19 20 21 33 22 34 23 35 23 36 37 1.3875 1.3999 1.4291 1.0051 1.4372 0.9889 1.2211 1.5549 1.5083 1.1178 1.5114 1.1205 1.3559 1.4728 1.4129 1.3982 1.4663 1.4024 1.469 1.3982 1.0943 1.3964 1.0916 1.3466 1.4717 1.0916 1.3995 1.0907 1.0893 1.4051 1.4048 1.3965 1.0909 1.3966 1.0914 1.3993 1.0899 1.399 1.0897 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 5 6 2 2 2 6 6 7 3 3 3 5 5 8 5 5 10 6 6 9 8 8 10 1 1 7 4 4 7 8 8 16 9 9 17 1 1 15 11 11 14 12 12 17 13 13 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 29 30 6 7 24 7 24 24 5 8 25 8 25 25 10 11 11 9 12 12 10 13 13 7 9 9 7 15 15 16 26 26 17 27 27 15 18 18 14 28 28 17 31 31 16 32 32 19 20 20 21 33 33 22 34 34 23 35 35 23 36 36 22 37 37 117.8915 110.6657 108.8135 102.5391 113.1682 107.8727 111.9138 111.0675 110.0289 108.7386 106.244 108.1919 113.6758 109.4537 110.3468 119.4478 119.5986 120.9361 119.8732 120.5117 119.5792 117.3594 120.1382 122.4846 123.1114 112.272 124.6144 122.9789 123.2353 113.7847 120.0011 119.1062 120.8847 119.7835 119.6105 120.6051 122.229 108.9163 128.8537 122.0286 115.8357 122.1257 120.3969 119.6949 119.9081 120.0949 119.9089 119.9954 119.6404 120.2218 120.1372 119.6722 120.2068 120.1206 119.7775 119.7682 120.4543 120.1828 119.824 119.9931 120.0904 119.8788 120.0308 120.1385 119.913 119.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 10 10 29 29 29 30 30 30 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 3 3 5 5 25 25 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 8 8 13 13 8 8 10 10 4 4 7 7 8 8 26 26 9 9 27 27 1 1 18 18 1 1 15 15 12 12 31 31 14 14 20 20 14 14 19 19 18 18 33 33 18 18 34 34 19 19 35 35 20 20 36 36 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 14 14 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 9 15 18 6 7 24 5 8 25 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 9 12 9 12 9 12 1 9 1 9 4 15 4 15 10 13 10 13 16 26 16 26 1 7 1 7 17 27 17 27 14 28 14 28 17 31 17 31 16 32 16 32 11 28 11 28 19 20 19 20 13 32 13 32 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 37 0.2059 -179.2665 -0.7692 179.5668 -166.2742 -45.5405 76.4262 55.8608 178.579 -62.9338 -78.6326 163.2504 39.3664 159.7728 41.6558 -82.2282 36.3663 -81.7508 154.3653 -143.7893 37.7193 -28.5314 152.9773 95.4589 -83.0324 -150.5158 31.6739 -30.9705 151.2193 92.4276 -85.3827 -177.4667 1.94 1.004 -179.5893 -3.4658 176.9125 178.0658 -1.5559 4.4618 -177.0346 -177.7074 0.7962 177.4182 -3.599 -0.3985 178.5843 -168.9698 11.5672 12.5643 -166.8987 -0.4593 179.8786 177.9651 -1.697 -178.5923 0.2759 1.0283 179.8965 -0.3343 179.616 -179.2988 0.6516 -0.2749 -179.9336 179.3838 -0.2749 0.0958 -178.7014 179.6876 0.8904 -142.4134 37.8551 37.9516 -141.7799 0.6759 -179.6658 -179.2744 0.384 -179.3521 0.8822 0.3796 -179.3861 179.3131 -0.6447 -0.417 179.6252 -0.1044 179.9098 179.6616 -0.3242 0.1787 -179.7573 -179.8638 0.2002 -0.1334 179.8903 179.8524 -0.1239 0.096 -179.9277 -179.9681 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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= 11942 LenP2D= 38252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00667 0.00938 0.01214 0.01272 0.01345 0.01472 0.01704 0.01754 0.01806 0.01853 0.01927 0.02017 0.02038 0.02071 0.02082 0.02088 0.02100 0.02102 0.02104 0.02108 0.02110 0.02111 0.02111 0.02117 0.02120 0.02129 0.02322 0.02883 0.03913 0.04361 0.05041 0.05759 0.07083 0.07412 0.07696 0.13775 0.15493 0.15726 0.15936 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16528 0.18270 0.21102 0.21990 0.21999 0.22011 0.22585 0.22752 0.23242 0.23552 0.24483 0.24705 0.24968 0.25013 0.25147 0.25595 0.26063 0.27914 0.30720 0.31371 0.31549 0.31799 0.34327 0.34527 0.34632 0.34651 0.34665 0.34727 0.34754 0.34799 0.34831 0.34870 0.34942 0.35301 0.35981 0.37791 0.38663 0.39906 0.41557 0.41645 0.41740 0.43781 0.44101 0.44826 0.45225 0.45385 0.45733 0.45807 0.45881 0.46075 0.46137 0.46878 0.49311 0.49752 0.50170 0.53923 0.81281 RFO step: Lambda=-8.84107878D-07. 1 2 0.00071821 0.00000042 0.00000028 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.64836 2.65903 2.76241 1.90914 2.75553 1.87710 2.44455 2.90702 2.88236 2.10671 2.87058 2.10949 2.61108 2.76895 2.70053 2.65979 2.77613 2.67938 2.75836 2.67454 2.06605 2.66504 2.06735 2.60685 2.79091 2.06347 2.67453 2.07029 2.06949 2.68845 2.68816 2.66181 2.06894 2.66420 2.06638 2.67453 2.06952 2.67218 2.06974 2.06985 2.09319 1.85968 1.85329 1.83761 1.97820 1.91468 1.92560 1.90725 1.89913 1.92997 1.92278 1.91389 1.95408 1.84262 1.89845 2.06841 2.10609 2.10644 2.06736 2.12671 2.08749 2.04868 2.09529 2.13888 2.12255 2.00601 2.15369 2.13087 2.13899 2.01332 2.09687 2.06645 2.11986 2.09242 2.08562 2.10497 2.09660 1.96199 2.22457 2.13389 2.04755 2.10172 2.09977 2.09039 2.09303 2.09425 2.09262 2.09625 2.10438 2.10304 2.07576 2.10208 2.09978 2.08117 2.10156 2.08237 2.09920 2.09974 2.08827 2.09515 2.09982 2.08848 2.09488 2.08739 2.09710 2.09869 -0.00552 -3.10195 0.00309 -3.12993 -2.78496 -0.67873 1.44784 0.84943 3.01878 -1.17548 -1.10361 3.02825 0.96520 3.03916 0.88784 -1.17521 0.95181 -1.19951 3.02062 -2.63713 0.57575 -0.58144 2.63145 1.51082 -1.55948 -2.83648 0.36676 -0.68110 2.52214 1.34844 -1.73151 -3.08074 0.01181 -0.01045 3.08209 -0.04354 3.09563 -3.11228 0.02689 0.11098 -3.05741 -3.09084 0.02395 3.06492 -0.08113 -0.01433 3.12280 -2.93900 0.24865 0.23012 -2.86541 -0.01327 -3.13482 3.10008 -0.02146 3.10945 -0.04024 -0.02971 3.10379 -0.00591 3.13665 3.14028 -0.00035 -0.00700 -3.13665 3.11432 -0.01533 0.01550 -3.11775 -3.13607 0.01386 -2.90566 0.23841 0.24527 -2.89384 0.01671 -3.13685 -3.12585 0.00378 -3.13273 0.02802 0.00641 -3.11602 3.13369 0.00383 -0.00546 -3.13532 -0.00314 -3.13720 3.11950 -0.01456 0.00122 -3.13608 3.13096 -0.00634 -0.00119 -3.14043 3.13285 -0.00639 0.00215 3.14138 3.13943 -0.00452 -0.00005 0.00000 0.00021 0.00015 0.00013 0.00001 0.00035 0.00000 -0.00009 -0.00002 -0.00008 -0.00002 0.00002 -0.00025 -0.00005 -0.00001 -0.00005 0.00000 -0.00010 -0.00008 0.00001 -0.00008 0.00000 0.00006 -0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00025 -0.00008 0.00012 -0.00007 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00007 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00018 0.00011 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00006 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 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0.00008 -0.00021 -0.00009 0.00019 0.00007 -0.00008 -0.00020 -0.00005 0.00005 0.00039 0.00023 0.00035 0.00001 0.00043 -0.00014 -0.00022 0.00000 -0.00023 -0.00004 0.00010 -0.00058 -0.00010 0.00003 -0.00010 0.00004 -0.00027 -0.00011 0.00002 -0.00011 0.00001 0.00017 -0.00018 -0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00011 -0.00002 -0.00008 0.00000 -0.00002 -0.00001 -0.00008 -0.00002 -0.00001 -0.00007 0.00093 -0.00064 0.00069 -0.00042 0.00014 -0.00010 -0.00011 -0.00018 -0.00016 -0.00027 0.00006 0.00020 0.00014 0.00005 0.00000 -0.00005 0.00004 -0.00006 0.00004 0.00003 0.00009 -0.00002 -0.00006 -0.00003 0.00010 -0.00007 -0.00048 0.00028 0.00019 0.00000 -0.00006 0.00006 0.00000 -0.00009 0.00008 -0.00002 -0.00007 0.00010 -0.00009 0.00028 -0.00020 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00003 0.00013 -0.00009 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00002 -0.00005 -0.00036 -0.00010 -0.00004 -0.00016 0.00041 0.00051 0.00009 0.00096 0.00091 0.00084 -0.00042 -0.00010 -0.00035 -0.00029 0.00003 -0.00022 0.00006 0.00038 0.00013 -0.00096 -0.00093 -0.00042 -0.00039 -0.00072 -0.00069 0.00059 0.00044 0.00034 0.00019 0.00065 0.00050 0.00091 0.00063 0.00087 0.00060 0.00121 -0.00097 0.00125 -0.00094 -0.00030 -0.00014 -0.00015 0.00001 0.00010 -0.00003 -0.00005 -0.00018 -0.00050 -0.00024 -0.00067 -0.00041 0.00003 0.00007 0.00020 0.00024 -0.00164 -0.00194 0.00056 0.00026 0.00006 0.00006 0.00019 0.00020 -0.00003 -0.00021 -0.00007 -0.00025 -0.00010 0.00021 0.00004 0.00036 -0.00016 -0.00004 -0.00030 -0.00018 -0.00002 0.00016 -0.00002 0.00016 0.00044 0.00062 0.00032 0.00050 -0.00022 -0.00018 -0.00010 -0.00007 -0.00025 -0.00012 -0.00043 -0.00030 -0.00018 0.00005 -0.00022 0.00001 -0.00004 0.00005 -0.00017 -0.00008 0.00025 0.00017 0.00002 -0.00006 2.64831 2.65908 2.76281 1.90937 2.75588 1.87710 2.44498 2.90688 2.88214 2.10670 2.87035 2.10945 2.61117 2.76837 2.70043 2.65982 2.77603 2.67943 2.75809 2.67444 2.06608 2.66493 2.06736 2.60702 2.79072 2.06344 2.67458 2.07027 2.06947 2.68847 2.68819 2.66170 2.06892 2.66413 2.06638 2.67451 2.06950 2.67210 2.06972 2.06984 2.09312 1.86060 1.85265 1.83831 1.97779 1.91482 1.92550 1.90714 1.89895 1.92981 1.92251 1.91395 1.95428 1.84276 1.89850 2.06842 2.10605 2.10649 2.06730 2.12674 2.08752 2.04878 2.09527 2.13882 2.12252 2.00610 2.15361 2.13038 2.13928 2.01352 2.09687 2.06639 2.11992 2.09242 2.08553 2.10505 2.09657 1.96191 2.22466 2.13380 2.04783 2.10152 2.09975 2.09037 2.09307 2.09427 2.09258 2.09628 2.10451 2.10295 2.07573 2.10206 2.09976 2.08121 2.10159 2.08231 2.09922 2.09977 2.08822 2.09516 2.09978 2.08852 2.09487 2.08741 2.09712 2.09865 -0.00588 -3.10205 0.00305 -3.13009 -2.78455 -0.67822 1.44793 0.85039 3.01969 -1.17463 -1.10403 3.02815 0.96485 3.03887 0.88786 -1.17543 0.95187 -1.19914 3.02075 -2.63809 0.57483 -0.58185 2.63106 1.51010 -1.56017 -2.83589 0.36720 -0.68076 2.52233 1.34909 -1.73101 -3.07983 0.01244 -0.00958 3.08269 -0.04233 3.09465 -3.11103 0.02595 0.11069 -3.05755 -3.09098 0.02396 3.06501 -0.08117 -0.01439 3.12262 -2.93951 0.24841 0.22945 -2.86582 -0.01324 -3.13474 3.10028 -0.02122 3.10781 -0.04218 -0.02915 3.10405 -0.00585 3.13671 3.14047 -0.00015 -0.00703 -3.13686 3.11425 -0.01558 0.01541 -3.11754 -3.13602 0.01421 -2.90583 0.23837 0.24497 -2.89402 0.01669 -3.13669 -3.12587 0.00393 -3.13229 0.02864 0.00674 -3.11552 3.13347 0.00365 -0.00556 -3.13538 -0.00339 -3.13732 3.11907 -0.01486 0.00103 -3.13603 3.13074 -0.00633 -0.00123 -3.14038 3.13268 -0.00647 0.00240 3.14155 3.13945 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000050 0.003271 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.212149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 10 14 5 29 6 30 11 6 7 24 8 25 10 11 9 12 10 13 15 16 26 17 27 15 18 28 17 31 32 19 20 21 33 22 34 23 35 23 36 37 1.4015 1.4071 1.4618 1.0103 1.4582 0.9933 1.2936 1.5383 1.5253 1.1148 1.519 1.1163 1.3817 1.4653 1.4291 1.4075 1.4691 1.4179 1.4597 1.4153 1.0933 1.4103 1.094 1.3795 1.4769 1.0919 1.4153 1.0956 1.0951 1.4227 1.4225 1.4086 1.0948 1.4098 1.0935 1.4153 1.0951 1.4141 1.0953 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 5 6 2 2 2 6 6 7 3 3 3 5 5 8 5 5 10 6 6 9 8 8 10 1 1 7 4 4 7 8 8 16 9 9 17 1 1 15 11 11 14 12 12 17 13 13 16 14 14 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 29 30 6 7 24 7 24 24 5 8 25 8 25 25 10 11 11 9 12 12 10 13 13 7 9 9 7 15 15 16 26 26 17 27 27 15 18 18 14 28 28 17 31 31 16 32 32 19 20 20 21 33 33 22 34 34 23 35 35 23 36 36 22 37 37 119.931 106.5516 106.1857 105.2874 113.3427 109.7032 110.3288 109.2771 108.8121 110.5793 110.1669 109.6581 111.9608 105.5743 108.773 118.5114 120.6704 120.6902 118.4508 121.8512 119.6045 117.3809 120.0513 122.549 121.6132 114.9356 123.3971 122.0897 122.5552 115.3549 120.1419 118.3986 121.459 119.8868 119.4973 120.6058 120.1262 112.4135 127.4582 122.2629 117.3161 120.4194 120.3078 119.7706 119.9216 119.9918 119.8984 120.1063 120.5719 120.4956 118.9323 120.4405 120.3084 119.2421 120.4103 119.3109 120.2753 120.3065 119.6488 120.0433 120.3105 119.6609 120.0281 119.5988 120.1547 120.2463 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 14 14 10 10 29 29 29 30 30 30 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 3 3 5 5 25 25 5 5 11 11 5 5 10 10 6 6 12 12 6 6 9 9 8 8 13 13 8 8 10 10 4 4 7 7 8 8 26 26 9 9 27 27 1 1 18 18 1 1 15 15 12 12 31 31 14 14 20 20 14 14 19 19 18 18 33 33 18 18 34 34 19 19 35 35 20 20 36 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 14 14 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 9 15 18 6 7 24 5 8 25 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 9 12 9 12 9 12 1 9 1 9 4 15 4 15 10 13 10 13 16 26 16 26 1 7 1 7 17 27 17 27 14 28 14 28 17 31 17 31 16 32 16 32 11 28 11 28 19 20 19 20 13 32 13 32 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 -0.3162 -177.7289 0.1772 -179.3319 -159.5665 -38.8884 82.955 48.6687 172.9634 -67.3499 -63.2321 173.5062 55.3021 174.131 50.8692 -67.3348 54.5346 -68.7271 173.0688 -151.0967 32.9883 -33.3138 150.7711 86.5635 -89.3515 -162.5184 21.0139 -39.0242 144.5081 77.2597 -99.2081 -176.5132 0.6765 -0.599 176.5907 -2.4949 177.3664 -178.3206 1.5407 6.3589 -175.177 -177.0919 1.3723 175.6069 -4.6485 -0.8211 178.9235 -168.3924 14.2468 13.1848 -164.1761 -0.7603 -179.6118 177.6218 -1.2298 178.1581 -2.3053 -1.7025 177.8341 -0.3385 179.7166 179.9249 -0.02 -0.4011 -179.717 178.4375 -0.8784 0.8883 -178.6342 -179.6835 0.794 -166.4822 13.6601 14.0527 -165.8049 0.9573 -179.7283 -179.0979 0.2165 -179.4924 1.6053 0.3675 -178.5349 179.5473 0.2196 -0.3127 -179.6403 -0.1796 -179.7484 178.7344 -0.8344 0.0698 -179.6843 179.391 -0.3631 -0.0681 -179.9332 179.4989 -0.3661 0.1229 179.9878 179.8761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.2008999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805714 0.000000 5.507331 2.909376 0.000000 4.093798 2.703605 5.259411 0.000000 3.778716 1.429104 2.432939 2.897604 0.000000 4.204577 2.329169 1.437204 4.330324 1.554929 0.000000 2.412264 2.452207 3.746800 2.370307 1.508279 2.538360 0.000000 3.655587 3.697520 2.359073 5.146737 2.567035 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0.54374 0.95921 0.91253 0.75986 0.18153 0.05272 0.22994 1.17445 0.81368 0.77928 0.33691 0.83182 0.89967 0.80609 -0.10273 -0.04237 0.21611 1.17427 0.81395 0.74540 0.55893 0.93246 0.92914 0.80215 0.17471 0.07317 0.25090 1.17440 0.81408 0.75692 0.52501 0.93291 0.93200 0.75083 0.03713 0.07352 0.23124 1.17437 0.81410 0.75386 0.52636 0.92080 0.93905 0.76517 -0.04146 0.15270 0.23625 1.17429 0.81383 0.75423 0.43211 0.89936 0.89334 0.84108 -0.11110 -0.07348 0.05797 1.17436 0.81398 0.75318 0.55060 0.91129 0.89445 0.82040 0.05947 0.21277 0.20844 1.17436 0.81396 0.75326 0.55094 0.94019 0.87057 0.81426 0.13225 0.11536 0.20748 1.17438 0.81410 0.75546 0.51660 0.92764 0.87766 0.81626 0.11467 0.05209 0.18562 1.17438 0.81410 0.75562 0.51869 0.91115 0.89363 0.81732 -0.03010 0.18308 0.18953 1.17440 0.81412 0.75763 0.52339 0.93340 0.87760 0.80402 0.12434 0.08313 0.14077 0.50812 0.23133 0.50487 0.23950 0.51057 0.20447 0.51510 0.21552 0.50730 0.21922 0.45742 0.15474 0.48169 0.14871 0.51795 0.24645 0.51851 0.24505 0.51725 0.22911 0.51493 0.22615 0.51776 0.24488 0.51790 0.24482 0.51775 0.24387 3.6342 -3.7426 0.1664 5.2194 -115.7090 -133.2669 -134.3297 1.7670 2.1927 4.4919 12.0595 -5.4984 -6.5612 1.7670 2.1927 4.4919 116.9444 -98.0662 -6.0621 -0.6843 -25.3172 2.9164 6.9216 1.5484 7.0076 14.0123 -6831.3026 -2947.3976 -301.7273 27.8880 254.2524 171.1736 37.1962 122.9853 60.0556 -1543.6912 -1377.9395 -540.6320 91.5359 -34.4880 28.0889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890757 0.000000 5.618839 2.837873 0.000000 4.158421 2.688187 5.269025 0.000000 3.808514 1.461807 2.463660 2.938939 0.000000 4.207440 2.385191 1.458163 4.336043 1.538326 0.000000 2.429671 2.496051 3.801854 2.415436 1.525279 2.514601 0.000000 3.710439 3.758984 2.441522 5.184598 2.534116 1.519047 2.904694 0.000000 2.420376 4.275135 3.746578 4.922853 2.920677 2.533391 2.510361 1.429058 0.000000 1.401453 3.710610 4.226507 3.658250 2.499521 2.832324 1.381723 2.476163 1.469064 0.000000 2.865007 2.947126 5.021364 1.293601 2.598761 3.836956 1.465266 4.368208 3.848437 2.474439 0.000000 4.867626 4.903204 2.808956 6.556299 3.780419 2.558348 4.302563 1.407502 2.451647 3.771995 5.767680 0.000000 2.837916 5.689128 4.897520 6.153900 4.310887 3.840847 3.790365 2.466153 1.417868 2.531764 4.990037 2.834564 0.000000 1.407097 5.153151 6.494186 3.668314 4.351400 5.089300 2.828138 4.899266 3.731218 2.431432 2.486628 6.154464 4.235848 0.000000 2.414825 4.376254 6.251898 2.415816 3.891776 4.941001 2.471717 5.149499 4.262913 2.798819 1.459662 6.516430 5.098946 1.379487 0.000000 5.081947 6.168951 4.218639 7.517419 4.926432 3.851944 5.147884 2.446374 2.824273 4.291635 6.577346 1.415308 2.446922 6.466669 7.084887 0.000000 4.245667 6.498563 5.084416 7.347471 5.141874 4.352564 4.944740 2.836312 2.447851 3.811555 6.253456 2.455171 1.410278 5.645697 6.479998 1.415300 0.000000 2.397047 6.619465 7.885194 4.974768 5.814176 6.461461 4.294610 6.102924 4.805486 3.712348 3.890553 7.249476 4.952067 1.476884 2.561703 7.342091 6.317726 0.000000 3.712415 7.411387 8.997480 5.350747 6.767998 7.601003 5.258212 7.379764 6.125892 4.926792 4.508138 8.576342 6.326856 2.518435 3.055402 8.715255 7.695864 1.422669 0.000000 2.752740 7.468588 8.315837 6.172574 6.522251 6.885917 5.063981 6.258763 4.880230 4.144166 4.989460 7.218191 4.652038 2.517340 3.812073 7.061949 5.886776 1.422511 2.450637 0.000000 4.844266 8.801903 10.301031 6.745176 8.129114 8.886403 6.610938 8.554345 7.236370 6.153977 5.912525 9.676693 7.239030 3.810196 4.458149 9.673558 8.543578 2.457358 1.408569 2.824665 0.000000 4.157364 8.851241 9.713787 7.413706 7.927238 8.285563 6.458948 7.611609 6.220638 5.549675 6.287521 8.499956 5.836408 3.810406 5.007007 8.219602 6.962907 2.457948 2.824568 1.409836 2.445327 0.000000 5.028730 9.450666 10.628504 7.665859 8.644340 9.194384 7.130287 8.662290 7.283554 6.420696 6.682419 9.649688 7.036372 4.320422 5.273784 9.460476 8.229222 2.843558 2.449312 2.449381 1.415300 1.414057 0.000000 4.243461 2.116264 2.674901 3.336507 1.114821 2.177526 2.160082 2.852949 3.249566 2.984574 3.098438 3.907526 4.499046 4.794990 4.348803 4.985215 5.232921 6.225325 7.126860 6.952268 8.481991 8.337103 9.023972 0.000000 4.298525 2.522324 2.113651 4.400319 2.129477 1.116296 2.761116 2.155237 2.942625 3.067302 3.912947 3.133809 4.216217 5.092983 4.933255 4.349491 4.783120 6.417397 7.553510 6.811880 8.811780 8.187680 9.097528 3.062197 0.000000 5.823424 4.990682 2.422512 6.998256 4.094105 2.750301 4.923178 2.154098 3.434143 4.628758 6.368913 1.093309 3.927703 7.049796 7.272663 2.193975 3.454329 8.216640 9.517492 8.249727 10.660855 9.549699 10.682081 4.179994 3.306818 0.000000 2.502642 6.304436 5.867379 6.326169 4.942165 4.707399 4.118599 3.454388 2.175931 2.761879 5.082724 3.928405 1.093993 3.803126 4.880583 3.442508 2.180987 4.235098 5.593602 3.763978 6.379917 4.860503 6.078282 5.129502 5.011649 5.021442 0.000000 3.409006 5.036759 7.175771 2.659892 4.774690 5.912550 3.458440 6.219095 5.354650 3.890504 2.187644 7.595521 6.159820 2.149578 1.091939 8.176511 7.550551 2.840004 2.801379 4.223470 4.150887 5.216091 5.193483 5.199987 5.853415 8.327381 5.871433 0.000000 4.861435 1.010272 3.820258 1.814567 1.999740 3.236955 2.515747 4.472036 4.729625 3.874928 2.428095 5.712168 6.119575 4.847060 3.856713 6.900555 7.074456 6.283321 6.908616 7.284059 8.310383 8.625545 9.084269 2.511509 3.328108 5.899952 6.591656 4.353017 0.000000 6.058716 2.353457 0.993318 4.987071 2.519652 1.980005 3.973474 3.277991 4.462458 4.675974 4.981162 3.792764 5.714483 6.761760 6.321467 5.203644 6.018153 8.200299 9.215531 8.763973 10.560786 10.171213 10.997824 2.777147 2.386898 3.388887 6.626648 7.149471 3.339021 0.000000 6.153850 7.072037 4.852134 8.561936 5.886662 4.732911 6.214583 3.436372 3.919781 5.386838 7.653767 2.177868 3.438647 7.545518 8.179631 1.095552 2.179488 8.376273 9.754912 8.018387 10.670841 9.114953 10.390202 5.886347 5.217203 2.529932 4.347970 9.271166 7.854371 5.843311 0.000000 4.900618 7.576399 6.150077 8.294742 6.203948 5.447397 5.913410 3.931427 3.440411 4.701448 7.154533 3.447015 2.174367 6.266868 7.233754 2.181120 1.095126 6.731728 8.090418 6.105516 8.793257 7.015013 8.324093 6.255895 5.850016 4.362219 2.513195 8.274253 8.122905 7.095589 2.511103 0.000000 4.100177 7.098052 8.962135 4.781680 6.609479 7.621644 5.161386 7.589686 6.443052 5.115560 4.159595 8.863545 6.837166 2.745994 2.760881 9.147542 8.234733 2.189689 1.094836 3.448121 2.165507 3.919175 3.435465 6.926786 7.599896 9.740913 6.214993 2.171556 6.472739 9.073303 10.213617 8.726088 0.000000 2.386369 7.182558 7.685767 6.281464 6.136734 6.279470 4.784802 5.501206 4.127118 3.663369 5.023289 6.347215 3.744692 2.726044 4.087564 6.102263 4.910329 2.177664 3.440279 1.093483 3.918115 2.176646 3.441218 6.591173 6.206325 7.393321 2.862661 4.723540 7.146203 8.220440 7.028334 5.107952 4.352204 0.000000 5.822389 9.494276 11.166449 7.254271 8.914120 9.770428 7.414011 9.519372 8.227700 7.082458 6.566835 10.676862 8.281992 4.686743 5.120427 10.713340 9.597584 3.446715 2.170156 3.919785 1.095140 3.439177 2.180456 9.237513 9.697375 11.643953 7.433403 4.611858 8.917636 11.368485 11.719013 9.854089 2.485186 5.013240 0.000000 4.786913 9.574580 10.187956 8.333015 8.584953 8.781465 7.171896 7.970960 6.588703 6.131450 7.158863 8.717292 6.001356 4.686987 5.953724 8.280070 6.969745 3.447480 3.919822 2.171523 3.439395 1.095259 2.179271 9.001299 8.668952 9.781393 4.992552 6.244499 9.433736 10.717975 9.091151 6.868521 5.014430 2.503146 4.346762 0.000000 6.093683 10.542952 11.698212 8.728012 9.736660 10.263352 8.224076 9.690875 8.301236 7.490941 7.767690 10.633207 7.966119 5.415735 6.349022 10.370071 9.097115 3.938874 3.441212 3.442088 2.181797 2.181658 1.095316 10.108778 10.153826 11.678156 6.970715 6.210022 10.169339 12.081283 11.262500 9.102406 4.337194 4.346934 2.513813 2.513886 0.000000 0.4415914 0.1661814 0.1222561 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= 250 250 250 250 251 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 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= 11862 LenP2D= 37986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.95D-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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1031.62610923498 -1031.10781140708 0.518297827907 -1031.67530264377 -0.567491236690 -1031.96509290833 -0.289790264561 -1031.97752440424 -0.012431495910 -1031.98513162206 -0.007607217820 -1031.98595416331 -0.000822541248 -1031.98605008035 -0.000095917044 -1031.98606386061 -0.000013780257 -1031.98607163735 -0.000007776744 -1031.98602544886 0.000046188496 -1031.98603475541 -0.000009306558 -1031.98602856996 0.000006185459 -1031.98603650443 -0.000007934475 -1031.98603701447 -0.000000510036 -1031.98603702283 -0.000000008359 -1031.98603702296 -0.000000000139 -1031.98603702299 -0.000000000027 -1031.98603702302 -0.000000000034 -1031.98603702 19 1.028049650055e+03 -6.024549845719e+03 2.156186279052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42980907e+00 -1.47246107e+00 6.54714256e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000676782 0.005020781 -0.001350310 -0.005412935 0.026520874 -0.015723808 -0.022357906 0.003926213 0.006159230 -0.018090774 0.088582556 -0.001860357 -0.003333955 -0.011036216 -0.002206131 0.004627148 -0.000186660 0.007544229 0.001167716 0.015589826 -0.000791563 0.000431566 0.004321562 -0.002235068 -0.000514653 0.010383706 0.000060220 -0.004262872 -0.024143794 -0.001660258 0.017223138 -0.083212735 0.003608597 -0.010877423 0.004068076 -0.001632858 0.011060168 -0.004076857 0.000751009 0.012515344 -0.029068655 0.000525107 -0.005440943 0.026458956 0.000777783 -0.007971373 -0.008431670 0.000954087 0.004328132 -0.009428513 0.001560158 -0.005432043 0.011626507 0.001151795 0.001554430 0.007234761 0.001955804 -0.006886784 -0.005901926 -0.003638748 0.008370372 0.005109246 0.005202498 -0.000416929 -0.008559791 -0.005216818 0.010982489 -0.005300235 -0.000403563 0.000192795 -0.008615668 -0.000674473 0.009205675 0.002540824 0.004385516 0.001182841 0.000708417 0.000065160 0.001299820 -0.000178968 0.000608214 0.003166988 -0.002136041 -0.000863420 -0.000517449 -0.005574358 0.002417150 0.000593528 0.001788118 -0.001462566 -0.002273834 -0.002533783 0.000377880 0.001272575 -0.003748073 0.000895367 -0.000931642 0.002211858 0.001902708 -0.001574202 -0.000344354 -0.000967617 0.002848618 0.001163660 0.001987026 0.000355037 -0.003081534 -0.002130555 0.003240555 -0.001696110 -0.000071426 0.088582556 0.013900010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.00416382164 -1032.00419010216 -0.000026280522 -1032.00418646952 0.000003632641 -1032.00419061940 -0.000004149883 -1032.00419075348 -0.000000134074 -1032.00419077527 -0.000000021792 -1032.00419077861 -0.000000003341 -1032.00419077874 -0.000000000132 -1032.00419077871 0.000000000032 -1032.00419078 9 1.027018417170e+03 -5.984441608691e+03 2.136545695280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.859606 -18.759058 -18.749568 -18.745783 -10.013368 -10.008568 -9.995595 -9.964466 -9.961925 -9.949704 -9.941116 -9.939536 -9.934112 -9.933463 -9.932931 -9.931540 -9.931087 -9.930615 -9.929856 -9.925622 -9.922853 -9.921756 -9.914803 -1.044382 -0.946379 -0.935490 -0.908944 -0.816856 -0.804698 -0.768355 -0.761107 -0.717720 -0.706671 -0.700398 -0.686856 -0.667813 -0.621282 -0.609009 -0.578562 -0.572113 -0.563852 -0.542750 -0.526614 -0.504049 -0.496866 -0.486546 -0.468242 -0.463816 -0.449281 -0.437298 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2.990314 3.228484 2.995796 2.941893 2.928891 5.194251 4.730684 5.151392 5.181203 57.410794 57.407994 57.408400 57.410617 57.413494 57.405761 57.404121 57.401970 57.410359 57.408458 57.388574 57.396127 57.398607 57.398058 57.398381 57.394040 57.390810 57.383429 57.383455 105.846510 105.847719 105.843256 105.844251 1.027018417170D+03 PT4713.200S 2017-10-24T11:42:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.276929 -0.466630 -0.453894 -0.251801 -0.276322 -0.253594 0.051057 0.282788 0.129695 0.073722 0.168602 -0.360578 -0.380040 0.287109 -0.455082 -0.228034 -0.241202 0.318360 -0.398932 -0.372636 -0.234496 -0.227409 -0.232795 0.260545 0.255633 0.284959 0.269376 0.273478 0.387838 0.369599 0.235602 0.236439 0.253634 0.258919 0.237356 0.237284 0.238383 0.00000 -10.00857 -9.99559 -9.96447 -9.96193 -9.94970 -9.94112 -9.93954 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22.71895 22.74888 22.76119 22.78297 41.49942 41.51815 41.55542 41.57556 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85961 -18.75906 -18.74957 -18.74578 -10.01337 -10.00857 -9.99559 -9.96447 -9.96193 -9.94970 -9.94112 -9.93954 -9.93411 -9.93346 -9.93293 -9.93154 -9.93109 -9.93061 -9.92986 -9.92562 -9.92285 -9.92176 -9.91480 -1.04438 -0.94638 -0.93549 -0.90894 -0.81686 -0.80470 -0.76835 -0.76111 -0.71772 -0.70667 -0.70040 -0.68686 -0.66781 -0.62128 -0.60901 -0.57856 -0.57211 -0.56385 -0.54275 -0.52661 -0.50405 -0.49687 -0.48655 -0.46824 -0.46382 -0.44928 -0.43730 -0.43237 -0.42147 -0.41936 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0.51500 0.24965 0.51516 0.25077 0.51488 0.24781 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.290689 -0.479759 -0.461919 -0.306278 -0.247115 -0.219352 0.059350 0.264884 0.174088 0.065029 0.181448 -0.384971 -0.377586 0.265742 -0.411277 -0.220646 -0.238035 0.327691 -0.373271 -0.358048 -0.237280 -0.223168 -0.233485 0.252313 0.234513 0.291443 0.258254 0.257242 0.384774 0.376488 0.234117 0.233779 0.234488 0.260512 0.235348 0.234067 0.237312 0.00000 1.80215150e+00 -1.90417454e+00 1.18252333e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5806 -4.8399 0.0301 6.6639 -116.6812 -134.5280 -136.9536 5.9279 -0.1433 0.7839 12.7064 -5.1404 -7.5660 5.9279 -0.1433 0.7839 171.4634 -121.3454 -7.3675 13.9521 -31.5347 -4.7794 -4.3628 4.3929 -1.2173 12.1592 -7135.5779 -3050.4818 -228.6126 121.0367 136.7206 166.4568 -35.6517 124.4353 4.5205 -1584.1977 -1472.1912 -561.8094 43.0800 -11.1626 16.2208 0 -1032.0041908 8.774E-9 9.52E-5 9.4468902,-3.8217444,-5.6251458,4.407238,-0.1065466,0.5828184 C01 [X(C19H14O4)] 1.8021515 -1.9041745 0.0118252 @ -0.000035801 -0.000003452 0.000044353 0.000073817 0.000067909 0.000008793 -0.000162840 -0.000029938 0.000062576 -0.000184992 0.000306431 0.000113527 -0.000128613 -0.000182147 0.000012040 0.000285753 -0.000107406 0.000005739 0.000042643 0.000257783 0.000066489 -0.000058547 0.000010167 -0.000028431 -0.000014640 0.000084503 -0.000024928 0.000031924 -0.000082916 -0.000017948 0.000134934 -0.000566738 -0.000282443 0.000031002 -0.000089911 0.000007171 -0.000054550 -0.000077203 -0.000002305 0.000081861 -0.000060026 -0.000058673 -0.000126650 0.000136996 0.000108784 -0.000021703 0.000061965 -0.000014277 0.000052668 0.000055583 0.000019528 -0.000071897 0.000039224 0.000039206 0.000073242 -0.000026503 -0.000018427 0.000066179 -0.000029071 0.000001377 -0.000068827 0.000005838 -0.000006998 -0.000007635 0.000030735 0.000021614 -0.000045866 -0.000002132 0.000000839 0.000021382 -0.000017234 -0.000016842 -0.000006157 -0.000007481 0.000014668 -0.000006655 0.000012951 0.000000466 0.000006165 0.000012712 0.000007772 0.000015642 -0.000031862 -0.000026586 0.000052379 0.000189595 -0.000033384 0.000035736 0.000008313 -0.000022983 0.000007165 0.000011338 0.000001227 0.000002596 0.000011877 -0.000012867 -0.000004090 -0.000013418 0.000020425 0.000001104 0.000007430 0.000002098 -0.000011668 0.000000960 -0.000003454 0.000005415 0.000012779 0.000011367 -0.000010477 0.000002348 0.000000489 292.2008999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189541 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12745.inp" -scrdir="/scratch/" chk=000189541-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189541 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000630 0.000103 0.037379 0.008595 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.668949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.8732780680 258 608 258 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 292.2008999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890756 0.000000 5.618839 2.837874 0.000000 4.158421 2.688186 5.269026 0.000000 3.808514 1.461807 2.463661 2.938939 0.000000 4.207440 2.385192 1.458163 4.336044 1.538327 0.000000 2.429671 2.496051 3.801855 2.415436 1.525279 2.514602 0.000000 3.710439 3.758984 2.441523 5.184598 2.534117 1.519048 2.904694 0.000000 2.420377 4.275135 3.746577 4.922853 2.920677 2.533390 2.510361 1.429057 0.000000 1.401453 3.710610 4.226507 3.658249 2.499521 2.832324 1.381723 2.476163 1.469065 0.000000 2.865008 2.947125 5.021365 1.293601 2.598760 3.836957 1.465266 4.368208 3.848437 2.474439 0.000000 4.867626 4.903205 2.808956 6.556299 3.780420 2.558348 4.302563 1.407503 2.451647 3.771996 5.767680 0.000000 2.837916 5.689128 4.897521 6.153900 4.310887 3.840847 3.790366 2.466153 1.417869 2.531765 4.990037 2.834564 0.000000 1.407098 5.153151 6.494187 3.668313 4.351400 5.089300 2.828138 4.899266 3.731219 2.431431 2.486628 6.154465 4.235849 0.000000 2.414825 4.376253 6.251898 2.415816 3.891775 4.941002 2.471717 5.149498 4.262913 2.798818 1.459662 6.516430 5.098946 1.379487 0.000000 5.081947 6.168951 4.218639 7.517419 4.926432 3.851944 5.147885 2.446374 2.824274 4.291635 6.577346 1.415308 2.446921 6.466669 7.084886 0.000000 4.245666 6.498563 5.084416 7.347470 5.141874 4.352564 4.944739 2.836311 2.447851 3.811555 6.253456 2.455170 1.410277 5.645697 6.479997 1.415300 0.000000 2.397047 6.619465 7.885194 4.974768 5.814176 6.461462 4.294611 6.102924 4.805487 3.712349 3.890554 7.249477 4.952068 1.476884 2.561704 7.342091 6.317726 0.000000 3.712415 7.411387 8.997481 5.350748 6.767998 7.601003 5.258213 7.379764 6.125892 4.926792 4.508138 8.576343 6.326857 2.518435 3.055402 8.715255 7.695863 1.422669 0.000000 2.752739 7.468587 8.315837 6.172573 6.522251 6.885917 5.063980 6.258762 4.880230 4.144165 4.989460 7.218191 4.652037 2.517340 3.812073 7.061948 5.886775 1.422510 2.450637 0.000000 4.844265 8.801902 10.301031 6.745176 8.129113 8.886403 6.610938 8.554345 7.236371 6.153977 5.912525 9.676694 7.239030 3.810195 4.458149 9.673558 8.543578 2.457358 1.408569 2.824665 0.000000 4.157363 8.851240 9.713787 7.413706 7.927238 8.285564 6.458948 7.611608 6.220639 5.549674 6.287522 8.499957 5.836408 3.810407 5.007007 8.219602 6.962907 2.457947 2.824568 1.409836 2.445327 0.000000 5.028730 9.450665 10.628505 7.665859 8.644340 9.194385 7.130288 8.662290 7.283555 6.420696 6.682420 9.649689 7.036372 4.320423 5.273785 9.460476 8.229222 2.843558 2.449312 2.449381 1.415300 1.414057 0.000000 4.243461 2.116264 2.674902 3.336507 1.114821 2.177526 2.160082 2.852950 3.249566 2.984575 3.098438 3.907527 4.499047 4.794990 4.348802 4.985215 5.232922 6.225326 7.126860 6.952268 8.481991 8.337104 9.023972 0.000000 4.298525 2.522324 2.113651 4.400319 2.129477 1.116296 2.761116 2.155237 2.942624 3.067302 3.912946 3.133809 4.216217 5.092983 4.933255 4.349491 4.783120 6.417397 7.553510 6.811879 8.811780 8.187680 9.097528 3.062197 0.000000 5.823424 4.990682 2.422512 6.998255 4.094105 2.750301 4.923178 2.154098 3.434142 4.628759 6.368913 1.093309 3.927703 7.049796 7.272663 2.193976 3.454329 8.216640 9.517492 8.249726 10.660854 9.549699 10.682081 4.179994 3.306818 0.000000 2.502642 6.304436 5.867379 6.326169 4.942165 4.707400 4.118600 3.454388 2.175932 2.761880 5.082725 3.928405 1.093993 3.803126 4.880583 3.442509 2.180986 4.235098 5.593602 3.763978 6.379917 4.860503 6.078282 5.129503 5.011649 5.021442 0.000000 3.409006 5.036759 7.175772 2.659892 4.774690 5.912551 3.458441 6.219095 5.354651 3.890504 2.187645 7.595522 6.159821 2.149579 1.091940 8.176512 7.550552 2.840004 2.801380 4.223471 4.150887 5.216091 5.193483 5.199987 5.853415 8.327382 5.871434 0.000000 4.861435 1.010271 3.820259 1.814567 1.999740 3.236955 2.515746 4.472037 4.729625 3.874928 2.428095 5.712169 6.119575 4.847060 3.856713 6.900555 7.074456 6.283321 6.908616 7.284058 8.310383 8.625545 9.084269 2.511510 3.328107 5.899952 6.591656 4.353017 0.000000 6.058716 2.353458 0.993318 4.987071 2.519653 1.980005 3.973475 3.277992 4.462458 4.675974 4.981162 3.792764 5.714484 6.761760 6.321467 5.203644 6.018152 8.200300 9.215531 8.763973 10.560786 10.171214 10.997825 2.777148 2.386898 3.388887 6.626649 7.149472 3.339022 0.000000 6.153850 7.072037 4.852134 8.561936 5.886662 4.732911 6.214583 3.436371 3.919781 5.386838 7.653766 2.177867 3.438647 7.545518 8.179631 1.095552 2.179488 8.376273 9.754911 8.018387 10.670840 9.114953 10.390202 5.886347 5.217202 2.529932 4.347970 9.271166 7.854371 5.843311 0.000000 4.900618 7.576400 6.150077 8.294742 6.203948 5.447398 5.913410 3.931427 3.440411 4.701449 7.154533 3.447015 2.174367 6.266868 7.233754 2.181121 1.095127 6.731728 8.090418 6.105515 8.793256 7.015012 8.324093 6.255896 5.850016 4.362220 2.513195 8.274254 8.122906 7.095590 2.511103 0.000000 4.100177 7.098051 8.962136 4.781680 6.609479 7.621644 5.161386 7.589686 6.443053 5.115560 4.159595 8.863545 6.837167 2.745994 2.760881 9.147542 8.234733 2.189689 1.094837 3.448121 2.165507 3.919176 3.435466 6.926786 7.599896 9.740913 6.214993 2.171556 6.472738 9.073303 10.213617 8.726088 0.000000 2.386369 7.182558 7.685767 6.281464 6.136734 6.279470 4.784803 5.501205 4.127119 3.663370 5.023290 6.347216 3.744692 2.726045 4.087565 6.102263 4.910328 2.177664 3.440279 1.093483 3.918115 2.176646 3.441218 6.591174 6.206325 7.393321 2.862660 4.723541 7.146203 8.220440 7.028333 5.107952 4.352204 0.000000 5.822388 9.494275 11.166449 7.254271 8.914120 9.770428 7.414010 9.519371 8.227700 7.082457 6.566835 10.676862 8.281992 4.686742 5.120427 10.713340 9.597583 3.446714 2.170155 3.919785 1.095140 3.439176 2.180456 9.237513 9.697374 11.643952 7.433402 4.611857 8.917635 11.368485 11.719013 9.854089 2.485186 5.013239 0.000000 4.786913 9.574580 10.187956 8.333015 8.584953 8.781466 7.171896 7.970960 6.588704 6.131450 7.158864 8.717292 6.001356 4.686987 5.953724 8.280070 6.969745 3.447480 3.919822 2.171524 3.439395 1.095259 2.179271 9.001299 8.668952 9.781393 4.992552 6.244499 9.433736 10.717975 9.091151 6.868520 5.014430 2.503146 4.346762 0.000000 6.093683 10.542952 11.698212 8.728012 9.736661 10.263353 8.224077 9.690875 8.301237 7.490941 7.767691 10.633208 7.966120 5.415736 6.349022 10.370072 9.097115 3.938873 3.441212 3.442089 2.181797 2.181658 1.095316 10.108778 10.153826 11.678157 6.970715 6.210022 10.169339 12.081283 11.262500 9.102406 4.337195 4.346934 2.513813 2.513886 0.000000 C19H14O4 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 0 292.2008999999998 AuxInfo=1/0/N:23,21,22,16,17,19,20,12,13,15,18,8,9,11,14,7,6,5,10,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.1/rA:37OOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;s6;s8;s1s7s9;s4s7;s8;s9;s1;s11s14;s12;s13s16;s14;s18;s18;s19;s20;s21s22;s5;s6;s12;s13;s15;s2;s3;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415914 0.1661814 0.1222561 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= 11862 LenP2D= 37986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.95D-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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1031.65295285182 -1031.61749516469 0.035457687126 -1031.53841218759 0.079082977104 -1031.56317247597 -0.024760288383 -1031.96841247638 -0.405240000403 -1031.98225839009 -0.013845913718 -1032.00107201654 -0.018813626443 -1032.00374175389 -0.002669737354 -1032.00416949691 -0.000427743021 -1032.00422256781 -0.000053070898 -1032.00422587878 -0.000003310964 -1032.00415264245 0.000073236326 -1032.00415825094 -0.000005608494 -1032.00414672102 0.000011529920 -1032.00416306581 -0.000016344788 -1032.00416376716 -0.000000701350 -1032.00416377291 -0.000000005752 -1032.00416377326 -0.000000000346 -1032.00416377333 -0.000000000069 -1032.00416377331 0.000000000019 -1032.00416377 20 1.027018385818e+03 -5.984441274436e+03 2.136545446777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 9.87D+02 1.49D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 3.80D+02 3.52D+00. 111 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.67D+00 1.06D-01. 111 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 9.82D-04 2.41D-03. 94 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.81D-07 2.98D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.09D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.97D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.241 0.673 277.519 -2.427 4.913 95.636 573.691 35.479 681.539 -8.879 21.622 157.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5072.900S 2017-10-24T12:04:19.000+02:00 -18.85961 -18.75906 -18.74957 -18.74580 -10.01337 -10.00857 -9.99559 -9.96447 -9.96193 -9.94971 -9.94111 -9.93954 -9.93411 -9.93346 -9.93293 -9.93154 -9.93109 -9.93062 -9.92986 -9.92562 -9.92285 -9.92176 -9.91480 -1.04438 -0.94638 -0.93549 -0.90895 -0.81685 -0.80470 -0.76835 -0.76110 -0.71772 -0.70667 -0.70040 -0.68686 -0.66782 -0.62128 -0.60901 -0.57856 -0.57211 -0.56385 -0.54275 -0.52661 -0.50405 -0.49687 -0.48655 -0.46825 -0.46382 -0.44928 -0.43730 -0.43237 -0.42147 -0.41936 -0.41213 -0.40449 -0.39820 -0.39213 -0.38704 -0.38237 -0.37269 -0.36919 -0.35753 -0.35225 -0.34328 -0.33964 -0.33465 -0.32880 -0.32105 -0.31572 -0.30104 -0.28925 -0.28389 -0.25958 -0.25107 -0.24045 -0.23018 -0.22727 -0.22213 -0.21009 -0.20619 -0.11315 -0.09771 -0.06103 -0.05167 -0.03652 -0.01830 0.03270 0.04483 0.05320 0.07196 0.08169 0.08704 0.09566 0.09598 0.10669 0.11138 0.11359 0.12034 0.12302 0.12988 0.13160 0.13767 0.15038 0.16442 0.17085 0.17596 0.17776 0.18326 0.19098 0.19497 0.19727 0.20228 0.21092 0.21576 0.22377 0.23232 0.23299 0.24222 0.25236 0.25275 0.25826 0.26384 0.26825 0.27174 0.27779 0.28349 0.29140 0.29408 0.30514 0.31072 0.31487 0.31779 0.32689 0.33039 0.33624 0.34137 0.34435 0.34766 0.34982 0.35761 0.36154 0.36447 0.37208 0.37805 0.38104 0.38478 0.38548 0.39415 0.39642 0.40053 0.40312 0.40879 0.41102 0.41993 0.42230 0.43248 0.43856 0.45421 0.45745 0.46691 0.47093 0.47555 0.49069 0.50318 0.51457 0.52398 0.52653 0.53888 0.54976 0.56785 0.57433 0.58634 0.59358 0.59882 0.60609 0.60866 0.61849 0.63260 0.64334 0.64772 0.68149 0.68585 0.69235 0.71447 0.72011 0.74102 0.76303 0.76583 0.79705 0.81412 0.83003 0.84395 0.85431 0.85504 0.88078 0.89304 0.90727 0.91688 0.92402 0.93792 0.94240 0.95289 0.95731 0.97088 0.98586 0.99469 0.99974 1.02001 1.03388 1.04906 1.06251 1.07419 1.09916 1.11363 1.12195 1.12500 1.15330 1.16288 1.17993 1.18617 1.20424 1.24157 1.26028 1.28884 1.29184 1.31836 1.33930 1.37424 1.39163 1.47221 1.47224 1.67223 1.72555 1.76164 1.79670 22.24013 22.38707 22.44526 22.48264 22.51836 22.53183 22.56797 22.58233 22.59112 22.60565 22.63801 22.65632 22.66901 22.68200 22.69047 22.71895 22.74887 22.76119 22.78297 41.49941 41.51814 41.55542 41.57555 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.290616 -0.479743 -0.461933 -0.306272 -0.247244 -0.219462 0.059747 0.265003 0.174113 0.064725 0.181389 -0.384938 -0.377640 0.265777 -0.411329 -0.220635 -0.238044 0.327666 -0.373264 -0.358044 -0.237323 -0.223135 -0.233447 0.252315 0.234540 0.291415 0.258258 0.257229 0.384782 0.376489 0.234115 0.233780 0.234471 0.260533 0.235358 0.234068 0.237298 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 C C C C C C C C C C C C C C C C C C C -0.290616 -0.094961 -0.085444 -0.306272 0.005070 0.015079 0.059747 0.265003 0.174113 0.064725 0.181389 -0.093523 -0.119382 0.265777 -0.154100 0.013480 -0.004264 0.327666 -0.138793 -0.097511 -0.001965 0.010932 0.003851 0.00000 1.91265441e+00 1.79210925e+00 -5.41939908e-02 3.34241206e+02 6.72884806e-01 2.77519495e+02 -2.42746475e+00 4.91253208e+00 9.56356976e+01 -5.4097 0.0005 0.0006 0.0008 2.9388 4.8968 29.0465 38.9930 70.3546 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 28.9648 38.9506 70.3544 74.6141 79.4243 123.2220 139.6495 189.4448 193.5780 228.2076 235.9484 245.4426 279.8892 304.4091 320.0416 377.9125 379.6243 399.8784 406.0657 433.3873 442.9376 470.4634 480.3052 486.4201 512.4970 526.7968 610.6877 615.7455 624.2447 631.6587 637.8407 645.7032 664.1073 693.9488 698.9423 718.0543 735.4288 779.8710 782.8491 800.3550 819.8257 848.4003 852.4212 870.3259 898.7539 924.7238 937.2669 963.8506 972.4923 985.2847 989.5491 998.5664 1005.0885 1005.5404 1022.1325 1031.7389 1033.5376 1062.1281 1087.7774 1095.6993 1129.4779 1151.0138 1173.4361 1177.4283 1182.7268 1194.9797 1199.1777 1233.5302 1243.6695 1254.7149 1275.0966 1291.1943 1310.1650 1320.4836 1330.5817 1374.3426 1377.8976 1386.2087 1394.9347 1407.9268 1439.1390 1442.7664 1479.7200 1482.5475 1523.2612 1556.8856 1582.4806 1587.2418 1613.4070 1614.2813 1631.3287 2905.3793 2924.3691 3133.6848 3135.0680 3141.9588 3151.9039 3154.0505 3166.7253 3168.5834 3177.7630 3178.8228 3186.1248 3213.4481 3537.3502 3.7328 6.2047 7.3104 6.0180 6.0852 5.4889 4.6987 5.4794 5.3845 6.2132 6.0283 5.3019 5.9406 5.5222 8.8680 5.3176 4.8502 2.8047 5.9176 4.0906 5.2331 3.8687 1.4489 3.7771 3.5919 8.5350 6.4507 6.4516 4.3571 5.1872 4.8874 5.6169 6.0286 1.7281 1.2979 2.7108 3.2387 1.6325 1.7444 4.5734 4.4844 2.4066 1.7883 1.5892 1.4345 5.9148 1.4870 2.8454 1.9705 1.5195 4.4560 2.0901 1.3867 2.0969 5.0994 2.5492 2.1361 3.5204 1.6751 3.6883 2.0042 3.0287 1.1267 1.0572 1.5364 1.1865 1.2863 1.2717 1.7957 2.5425 1.4740 1.2915 2.3274 1.1990 1.6957 2.1265 6.3574 7.1172 2.2431 2.8466 2.3629 2.4700 2.3605 2.9287 6.1600 8.1265 6.1573 6.7224 6.1211 6.5118 8.2354 1.0782 1.0833 1.0853 1.0862 1.0885 1.0913 1.0938 1.0972 1.0960 1.0987 1.0973 1.0920 1.0669 1.0651 0.0018 0.0055 0.0213 0.0197 0.0226 0.0491 0.0540 0.1159 0.1189 0.1906 0.1977 0.1882 0.2742 0.3015 0.5352 0.4475 0.4118 0.2642 0.5749 0.4527 0.6049 0.5045 0.1969 0.5265 0.5558 1.3955 1.4174 1.4412 1.0004 1.2194 1.1715 1.3798 1.5665 0.4903 0.3736 0.8235 1.0321 0.5850 0.6299 1.7260 1.7758 1.0206 0.7656 0.7092 0.6827 2.9800 0.7697 1.5575 1.0980 0.8691 2.5708 1.2279 0.8254 1.2492 3.1389 1.5988 1.3444 2.3399 1.1678 2.6089 1.5064 2.3641 0.9140 0.8636 1.2662 0.9982 1.0898 1.1401 1.6364 2.3583 1.4120 1.2686 2.3538 1.2318 1.7688 2.3665 7.1115 8.0578 2.5716 3.3246 2.8834 3.0293 3.0452 3.7926 8.4213 11.6055 9.0848 9.9784 9.3878 9.9980 12.9128 5.3622 5.4584 6.2792 6.2901 6.3312 6.3875 6.4111 6.4827 6.4830 6.5370 6.5326 6.5312 6.4912 7.8526 0.0607 0.0152 2.8031 0.3115 0.1493 2.3912 0.1835 3.5024 0.5119 4.5166 1.5668 14.2561 3.4564 7.8553 9.0288 13.5582 2.5244 0.0702 2.8589 2.6035 3.3158 6.7554 125.9874 35.3715 24.4656 2.4042 3.2825 0.5107 22.8679 13.3901 14.7105 42.4685 3.4407 34.4289 164.3588 33.6831 7.0213 14.6575 112.5425 4.3013 17.2330 7.3159 10.6595 25.8046 5.0620 25.9868 3.3166 16.7168 11.8189 1.1325 2.9810 33.0651 4.9053 33.6748 12.8149 18.6833 0.3681 23.3119 7.2827 65.1313 27.4152 37.4999 9.3159 0.2664 84.6898 4.6045 64.5956 9.8032 10.0868 35.9374 31.2590 0.1911 52.4045 49.9835 7.1309 152.3613 124.7504 20.1057 74.4003 194.1463 21.3983 56.4174 20.1818 27.0540 83.3156 140.8896 47.0117 10.1076 1.4031 19.3377 236.3322 3.9997 57.4085 1.0962 2.4805 3.2396 17.0561 20.1221 24.1867 11.3815 10.0923 12.0800 5.3281 222.5340 31.6031 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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